bluuebunny/crossref_metadata_2025 huggingface dataset:
Fused Heterocycles: Synthesis of Some New Imidazo[1,2-a]- pyridine Derivatives
Authors: Kasimogullari Birgul  Ozden , Cesur Zafer
Published: October 2008

Some new thiazolidines and spirothiazolidines derived from hydrazones of2-methylimidazo[1,2-a]pyridine-3-carboxylic acid hydrazide, a bioisosteric derivative ofisoniazid, were synthesized and characterized by analytical, IR, 1H- and 13C-NMR andmass spectral data. Some of the newly synthesized compounds were screened for theirantimycobacterial activities. None of the tested compounds showed significant in vitroantituberculous activity at 6.25 μg/mL (MIC rifampin 0.031 μg/mL).
Koenigs-Knorr Synthesis of Cycloalkyl Glycosides
Authors: Wimmer Zdenek , Pechova Lucie , Saman David
Published: October 2008

Cadmium carbonate was found to be a useful promoter in the Koenigs-Knorrsynthesis of 2-(4-methoxybenzyl)cyclohexyl-β-D-glycopyranosides. Using this promotermodel glucoside and galactoside derivatives of cyclic (i.e., secondary) alcohols weresynthesized in 50–60 % overall yields. Diastereoisomeric mixtures of products wereobtained in these syntheses, which started from racemic isomers of 2-(4-methoxy-benzyl)cyclohexanol. The prepared compounds have been purified and characterized bytheir 1H- and 13C-NMR spectra, as well as by their IR and MS spectra, in order to usethem as reference compounds in planned subsequent research.
Synthesis and Biological Activities of Novel Triazole Compounds Containing 1,3-Dioxolane Rings
Authors: Xu Liang-Zhong , Zhang Shu-Sheng , Niu Shu-Yan , Qin Yong-Qi , Li Xue-Mei , Jiao Kui
Published: October 2008

Thirteen new triazoles containing 1,3-dioxolane rings were synthesized and their identities confirmed by means of IR, NMR, MS, elemental analysis and X-ray crystallography. The results of preliminary biological tests show that all of these compounds possess some fungicidal and plant growth regulant activities.
Quantum Chemical and Experimental Studies on the Mechanism of Alkylation of β-Dicarbonyl Compounds. The Synthesis of Five and Six Membered Heterocyclic Spiro Derivatives
Authors: Sadikov Nurettin , Nasibov Sahin , Ogretir Cemil , Berber Halil , Hüseyinli Ali
Published: October 2008

The alkylation of β-dicarbonyl compounds in a K2CO3/DMSO system wasfound to afford O- and C-alkylated derivatives, depending on the type of the β-dicarbonylcompound involved. The alkyl derivatives obtained were used in the synthesis of some newspiro barbituric acid derivatives. Quantum chemical calculations were carried out toelucidate the reaction mechanisms for some typical synthesis.
Asymmetric Synthesis and Antimicrobial Activity of Some New Mono and Bicyclic β-Lactams
Authors: Jarrahpour A.  A. , Shekarriz M. , Taslimi A.
Published: October 2008

Reaction of the amino acid D-phenylalanine ethyl ester (4) with cinnamaldehyde gave chiral Schiff base 5, which underwent an asymmetric Staudinger [2+2] cycloaddition reaction with phthalimidoacetyl chloride to give the monocyclic β-lactam 6 as a single stereoisomer. Ozonolysis of 6 followed by reduction with lithium aluminum tri(tert-butoxy) hydride afforded the hydroxymethyl β-lactam 8. Treatment of 8 with methansulfonyl chloride gave the mesylated monocyclic β-lactam 9, which was converted to the bicyclic β-lactam 10 upon treatment with 1,8-diazabicyclo[5,4.0] undec- 7-ene (DBU). Deprotection of the phthalimido group in β-lactams 6 and 10 by methylhydrazine and subsequent acylation of the free amino β-lactams with different acyl chlorides in the presence of pyridine afforded mono and bicyclic β-lactams 14a-d and 15a-d respectively. The compounds prepared were tested against Escherichia coli, Staphilococcus citrus, Klebsiella pneumanie and Bacillus subtillis. Some of these compounds showed potential antimicrobial activities.
Synthesis and Characterization of the Complexes of Pentane-2,4-dione with Nickel(II) and Cobalt(III): [Ni(acac)2]·0.5CH3OH and [Co(acac)2NO3]·2H2O (acac = Pentane-2,4-dione)
Authors: Qu Yang , Zhu Hai-Liang , You Zhong-Lu , Tan Min-Yu
Published: October 2008

Two mononuclear complexes, [Ni(acac)2]·0.5CH3OH (1) and[Co(acac)2NO3]·2H2O (2) (acac = pentane-2,4-dione), have been synthesized andcharacterized by single crystal X-ray analysis. Complex 1 crystallizes in the monoclinicspace group P21/c with a = 9.295(4), b = 11.450(5), c = 12.974(6) å, V = 1379.1(11) å3,β = 92.854(7), and Z = 4. Complex 2 crystallizes in the triclinic space group P(-1) with a= 8.153(9), b = 9.925(11), c = 10.355(12), V = 746.3(15) å3, α = 70.530(16), β =71.154(15), γ = 80.698(16) and Z = 2. Complex 1 has a one-dimensional chain-likestructure, which is extended by weak hydrogen contacts, while complex 2 shows a three–dimensional network structure.
New 1,2,3-Selenadiazole and 1,2,3-Thiadiazole Derivatives
Authors: Al-Smadi Mousa , Ratrout Samer
Published: October 2008

New 1,2,3-thiadiazole and 1,2,3-selenadiazole derivatives, 14-23, were prepared from the ketones 1-5 via the corresponding semicarbazones or hydrazones 6-12. The Hurd-Mori and Lalezari methods were used, respectively, for the preparation of these 1,2,3-thiadiazole and 1,2,3-selenadiazole derivatives. The intermediate 13 was also trapped, separated and fully characterized. These derivatives are important for photocrosslinking processes and due to their potential biological activity.
Preparation of Poly(oxybutyleneoxymaleoyl) Catalyzed by a Proton Exchanged Montmorillonite Clay
Authors: Ferrahi Mohammed Issam , Belbachir Mohammed
Published: October 2008

The polycondensation of tetrahydrofuran with maleic anhydride catalyzed byMaghnite-H+ (Mag-H) was investigated. Maghnite is a montmorillonite sheet silicateclay that is exchanged with protons to produce Maghnite-H [1]. It was found that thepolymerization in bulk is initiated by Mag-H in the presence of acetic anhydride at 40°C.The effects of the amounts of Mag-H and acetic anhydride were studied. Thepolymerization yield increased as the proportions of catalyst and acetic anhydride wereincreased.
Comparative Studies of the Effects of Two Novel Sugar Drug Candidates on the CYP 1A2 and CYP 2E1 Enzymes in Different Sexed Rats Using a “Cocktail” Approach
Authors: Shi Jie , Geng Mei-Yu , Liu Chang-Xiao
Published: October 2008

The sex-based differences between the effects of two novel sugar-based drug candidates, a sulfated polymannuroguluronate (SPMG-911) and an acidic oligosaccharide sugar chain compound (AOSC-971), on the enzymes CYP 1A2 and CYP 2E1 were investigated. The results showed that neither SPMG-911 nor AOSC-971 have any effect on CYP1A2, while AOSC-971 induced the CYP 2E1 in male rats. The results are useful for their safety evaluation, as well as for the prediction of inter-drug interactions associated with the two drugs.
Special Issue on Flexible Molecular Descriptors
Authors: Toropov Andrey , Castro Eduardo
Published: October 2008

Molecular indices are characterized by fixed numerical values, which are independent of the physical chemistry property or/and biological activity considered.[...]
Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction
Authors: Baker James R. , Gamberger Dragan , Mihelcic James R. , Sabljic Aleksandar
Published: October 2008

This study presents a review of biodegradability modeling efforts including a detailed assessment of two models developed using an artificial intelligence based methodology. Validation results for these models using an independent, quality reviewed database, demonstrate that the models perform well when compared to another commonly used biodegradability model, against the same data. The ability of models induced by an artificial intelligence methodology to accommodate complex interactions in detailed systems, and the demonstrated reliability of the approach evaluated by this study, indicate that the methodology may have application in broadening the scope of biodegradability models. Given adequate data for biodegradability of chemicals under environmental conditions, this may allow for the development of future models that include such things as surface interface impacts on biodegradability for example.
Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules
Authors: Butina Darko
Published: October 2008

Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA) and blood brain barrier (BBB). The results indicate that the simple counts work at least as well as E-state descriptors in building models for solubility and BBB, while surprisingly, simple counts have outperformed E-states by 18% and 30%, respectively, when building the models for HIA and clogP.
Giving Molecules an Identity. On the Interplay Between QSARs and Partial Order Ranking
Authors: Carlsen Lars
Published: October 2008

The interplay between ‘noise-deficient’ QSAR and Partial Order Ranking, including analysis of average linear ranks, constitutes an effective tool in giving substances which have not been investigated experimentally an identity by comparison with experimentally well-characterized, structurally similar compounds. It is disclosed that experimentally well-characterized compounds may serve as substitutes for highly toxic compounds in experimental studies without exhibiting the same extreme toxicity, while from an overall viewpoint they exhibit analogous environmental characteristics.
QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals
Authors: González Maykel  Pérez , Toropov Andrey  A. , Duchowicz Pablo  R. , Castro Eduardo  A.
Published: October 2008

We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.
Application of ‘Inductive’ QSAR Descriptors for Quantification of Antibacterial Activity of Cationic Polypeptides
Authors: Cherkasov Artem , Jankovic Bojana
Published: October 2008

On the basis of the inductive QSAR descriptors we have created a neural network-based solution enabling quantification of antibacterial activity in the series of 101 synthetic cationic polypeptides (CAMEL-s). The developed QSAR model allowed 80% correct categorical classification of antibacterial potencies of the CAMEL-s both in the training and the validation sets. The accuracy of the activity predictions demonstrates that a narrow set of 3D sensitive ‘inductive’ descriptors can adequately describe the aspects of intra- and intermolecular interactions that are relevant for antibacterial activity of the cationic polypeptides. The developed approach can be further expanded for the larger sets of biologically active peptides and can serve as a useful quantitative tool for rational antibiotic design and discovery.
Molecular van der Waals Space and Topological Indices from the Distance Matrix
Authors: Ciubotariu Dan , Medeleanu Mihai , Vlaia Vicentiu , Olariu Tudor , Ciubotariu Ciprian , Dragos Dan , Corina Seiman
Published: October 2008

A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van der Waals space is carried out within this paper. They arepartitioned into 16 generalized topological distance matrix indices, 11 topologicaldistance indices known in the literature (seven obtained from eigenvalues/eigenvectors ofdistance matrix), and 9 van der Waals molecular descriptors. The generalized topologicaldistance indices, kδλ (λ = 1 – 3, k = 1 – 4), are introduced in this work on the basis ofreciprocical distance matrix. Intercorrelation analysis reveals that topological distanceindices mostly contain the same type of information, while van der Waals indices can bebound to the shape or the size of molecules. Furthermore, we found that topologicaldistance indices are good for describing molecular size, and they may be viewed as bulkparameters. The most accurate QSPR models for predicting boiling point of alkanes arebased on some of the generalized, eigenvalues/eigenvectors topological distance indicesand the van der Waals descriptors of molecular size.
Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds
Authors: Farkas Orsolya , Jakus Judit , Héberger Károly
Published: October 2008

A quantitative structure – antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.
Impersonality of the Connectivity Index and Recomposition of Topological Indices According to Different Properties
Authors: Peng Xiao-Ling , Fang Kai-Tai , Hu Qian-Nan , Liang Yi-Zeng
Published: October 2008

The connectivity index χ can be regarded as the sum of bond contributions. Inthis article, boiling point (bp)-oriented contributions for each kind of bond are obtainedby decomposing the connectivity indices into ten connectivity character bases and thendoing a linear regression between bps and the bases. From the comparison of bp-orientedcontributions with the contributions assigned by χ, it can be found that they are verysimilar in percentage, i.e. the relative importance of each particular kind of bond is nearlythe same in the two forms of combinations (one is obtained from the regression withboiling point, and the other is decided by the constructor of the χ index). This coincidenceshows an impersonality of χ on bond weighting and may provide us another interpretationof the efficiency of the connectivity index on many quantitative structure–activity/property relationship (QSAR or QSPR) results. However, we also found that χ’sweighting formula may not be appropriate for some other properties. In fact, there is nouniversal weighting formula appropriate for all properties/activities. Recomposition ofsome topological indices by adjusting the weights upon character bases according todifferent properties/activities is suggested. This idea of recomposition is applied to thefirst Zagreb group index M1 and a large improvement has been achieved.
Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds
Authors: Ponce Yovani  Marrero , Garit Juan  Alberto Castillo , Torrens Francisco , Zaldivar Vicente  Romero , Castro Eduardo  A.
Published: October 2008

In this paper we describe the application in QSPR/QSAR studies of a newgroup of molecular descriptors: atom, atom-type and total linear indices of the molecularpseudograph’s atom adjacency matrix. These novel molecular descriptors were used forthe prediction of boiling point and partition coefficient (log P), specific rate constant (logk), and antibacterial activity of 28 alkyl-alcohols and 34 derivatives of 2-furylethylenes,respectively. For this purpose two quantitative models were obtained to describe thealkyl-alcohols’ boiling points. The first one includes only two total linear indices andshowed a good behavior from a statistical point of view (R2 = 0.984, s = 3.78, F = 748.57,q2 = 0.981, and scv = 3.91). The second one includes four variables [3 global and 1 local(heteroatom) linear indices] and it showed an improvement in the description of physicalproperty (R2 = 0.9934, s = 2.48, F = 871.96, q2 = 0.990, and scv = 2.79). Later, linearmultiple regression analysis was also used to describe log P and log k of the 2-furyl-ethylenes derivatives. These models were statistically significant [(R2 = 0.984, s = 0.143, and F = 113.38) and (R2 = 0.973, s = 0.26 and F = 161.22), respectively] and showed very good stability to data variation in leave-one-out (LOO) cross-validation experiment [(q2 = 0.93.8 and scv = 0.178) and (q2 = 0.948 and scv = 0.33), respectively]. Finally, a linear discriminant model for classifying antibacterial activity of these compounds was also achieved with the use of the atom and atom-type linear indices. The global percent of good classification in training and external test set obtained was of 94.12% and 100.0%, respectively. The comparison with other approaches (connectivity indices, total and local spectral moments, quantum chemical descriptors, topographic indices and E- state/biomolecular encounter parameters) reveals a good behavior of our method. The approach described in this paper appears to be a very promising structural invariant, useful for QSPR/QSAR studies and computer-aided “rational” drug design.
Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability
Authors: Ponce Yovani  Marrero , Marrero Ricardo  Medina , Castro Eduardo A. , Ramos de Armas Ronal , Díaz Humberto
																																																																																				González , Zaldivar Vicente  Romero , Torrens Francisco
Published: October 2008

This report describes a new set of macromolecular descriptors of relevance toprotein QSAR/QSPR studies, protein’s quadratic indices. These descriptors are calculatedfrom the macromolecular pseudograph’s α-carbon atom adjacency matrix. A study of theprotein stability effects for a complete set of alanine substitutions in Arc repressorillustrates this approach. Quantitative Structure-Stability Relationship (QSSR) modelsallow discriminating between near wild-type stability and reduced-stability A-mutants. Alinear discriminant function gives rise to excellent discrimination between 85.4% (35/41)and 91.67% (11/12) of near wild-type stability/reduced stability mutants in training andtest series, respectively. The model’s overall predictability oscillates from 80.49 until82.93, when n varies from 2 to 10 in leave-n-out cross validation procedures. This valuestabilizes around 80.49% when n was
Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors
Authors: Polanski Jaroslaw , Bak Andrzej , Gieleciak Rafal , Magdziarz Tomasz
Published: October 2008

We have used SOM and grid 3D and 4D QSAR schemes for modeling the activity of a series of dihydrofolate reductase inhibitors. Careful analysis of the performance and external predictivities proves that this method can provide an efficient inhibition model.
Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals
Authors: Pompe Matevž , Veber Marjan , Randić Milan , Balaban Alexandru T.
Published: October 2008

mVolatile organic compounds (VOCs) play an important role in differentphotochemical processes in the troposphere. In order to predict their impact on ozoneformation processes a detailed knowledge about their abundance in the atmosphere as wellas their reaction rate constants is required. The QSPR models were developed for theprediction of reaction rate constants of volatile unsaturated hydrocarbons. The chemicalstructure was encoded by constitutional and topological indices. Multiple linear regressionmodels using CODESSA software was developed with the RMSCV error of 0.119 log units.The chemical structure was encoded by six topological indices. Additionally, a regressionmodel using a variable connectivity index was developed. It provided worse cross-validation results with an RMSCV error of 0.16 log units, but enabled a structuralinterpretation of the obtained model. We differentiated between three classes of carbonatoms: sp2-hybridized, non-allylic sp3-hybridized and allylic sp3-hybridized. The structuralinterpretation of the developed model shows that most probably the most importantmechanisms are the addition to multiple bonds and the hydrogen atom abstraction at allylicsites.
Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships
Authors: Randić Milan , Pompe Matevž , Mills Denise , Basak Subhash  C.
Published: October 2008

We report on the calculation of normal boiling points for a series of n = 58 aliphatic alcohols using the variable connectivity index in which variables x and y are used to modify the weights on carbon (x) and oxygen atoms (y) in molecular graphs, respectively. The optimal regressions are found for x = 0.80 and y = -0.90. Comparison is made with available regressions on the same data reported previously in the literature. A refinement of the model was considered by introducing different weights for primary, secondary, tertiary, and quaternary carbon atoms. The standard error in the case of the normal boiling points of alcohols was slightly reduced with optimal weights for different carbon atoms from s = 4.1°C (when all carbon atoms were treated as alike) to s = 3.9 °C.
A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton
Authors: Turabekova Malakhat  A. , Rasulev Bakhtiyor  F.
Published: October 2008

A QSAR toxicity analysis has been performed for a series of 19 alkaloids with the lycoctonine skeleton. GA-MLRA (Genetic Algorithm combined with Multiple Linear Regression Analysis) technique was applied for the generation of two types of QSARs: first, models containing exclusively 3D-descriptors and second, models consisting of physicochemical descriptors. As expected, 3D-descriptor QSARs have better statistical fits. Physicochemical-descriptor containing models, that are in a good agreement with the mode of toxic action exerted by the alkaloids studied, have also been identified and discussed. In particular, TPSA (Topological Polar Surface Area) and nC=O (number of –C(O)– fragments) parameters give the best statistically significant mono- and bidescriptor models (when combined with lipophilicity, MlogP) confirming the importance of H-bonding capability of the alkaloids for binding at the receptor site.
On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons
Authors: Nikolića Sonja , Miličević Ante , Trinajstić Nenad , Jurić Albin
Published: October 2008

The variable Zagreb vM2 index is introduced and applied to the structure-boiling point modeling of benzenoid hydrocarbons. The linear model obtained (thestandard error of estimate for the fit model Sfit=6.8 oC) is much better than thecorresponding model based on the original Zagreb M2 index (Sfit=16.4 oC). Surprisingly,the model based on the variable vertex-connectivity index (Sfit=6.8 oC) is comparable tothe model based on vM2 index. A comparative study with models based on the vertex-connectivity index, edge-connectivity index and several distance indices favours modelsbased on the variable Zagreb vM2 index and variable vertex-connectivity index.However, the multivariate regression with two-, three- and four-descriptors givesimproved models, the best being the model with four-descriptors (but vM2 index is notamong them) with Sfit=5 oC, though the four-descriptor model contaning vM2 index isonly slightly inferior (Sfit=5.3 oC).
Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers
Authors: Torrens Francisco
Published: October 2008

Valence topological charge-transfer (CT) indices are applied to the calculationof dipole moments. The algebraic and vector semisum CT indices are defined. Thecombination of CT indices allows the estimation of the dipole moments. The model isgeneralized for molecules with heteroatoms. The ability of the indices for the descriptionof the molecular charge distribution is established by comparing them with the dipolemoments of homologous series of percutaneous enhancers (phenyl alcohols and4-alkylanilines). Linear and quadratic correlation models are obtained. CT indicesimprove the multivariable quadratic regression equations for the dipole moment. Thevariance decreases 97% (4-alkylanilines). No superposition of the corresponding Gk–Jkand GkV–JkV pairs is observed in the fits, which diminishes the risk of co-linearity. Theinclusion of the heteroatom in the π-electron system is beneficial for the description ofthe dipole moment, owing to either the role of the additional p orbitals provided by theheteroatom or the role of steric factors in the π-electron conjugation. Inclusion of aconjugated double bond in the alkyl chain lends to more rigid structures with dipolemoment variations lower than1%.
Diversity and Entropy
Authors: Lin Shu-Kun
Published: October 2008

Entropy has been launched as a scientific journal to provide an advanced forum for the community of entropy and information researchers. [...]
On the Sign of Local Temperature in Molecules
Authors: Kolossváry István
Published: October 2008

Lin proposed earlier based on qualitative considerations that electronic motion was associated with negative absolute temperature. Here, a local temperature formula is proposed for electronic motion in atoms and molecules, which allows the existence of negative absolute temperature in a local sense in thermodynamic equilibrium. The proposed temperature formula is a function of total energy density ε(r), entropy density s(r) and electron density ρ(r).
On Thermodynamics, Entropy and Evolution of Biological Systems: What Is Life from a Physical Chemist's Viewpoint
Authors: Gladyshev Georgi   P.
Published: October 2008

Life in the universe originated and is evolving in accordance with the general laws of nature, specifically, the law of temporal hierarchies and the second law of thermodynamics.
On Joint and Conditional Entropies
Authors: Gokhale D. V.
Published: October 2008

It is shown that if the conditional densities of a bivariate random variable have maximum entropies, subject to certain constraints, then the bivariate density also maximizes entropy, subject to appropriate constraints. Some examples are discussed.
Entropy Calculation of Reversible Mixing of Ideal Gases Shows Absence of Gibbs Paradox
Authors: Tatarin Vasili , Borodiouk Oleg
Published: October 2008

We consider the work of reversible mixing of ideal gases using a real process. Now assumptions were made concerning infinite shifts, infinite number of cycles and infinite work to provide an accurate calculation of entropy resulting from reversible mixing of ideal gases. We derived an equation showing the dependence of this entropy on the difference in potential of mixed gases, which is evidence for the absence of Gibbs' paradox.
Towards an Information Entropy Model of Job Approval Rating: The Clinton Presidency
Authors: Kulkarni Rajendra G. , Stough Roger R. , Haynes Kingsley E.
Published: October 2008

This paper discusses an analytical approach to explaining a nearly constant high job approval rating of president Clinton between January, 1998 and February, 1999. Despite all the controversy and massive information exposure to mostly unflattering news about Mr. Clinton; the public, in nearly all major opinion polls expressed their wish that Mr. Clinton be allowed to complete his second term in the office. The analytical approach is based on the information entropy theory of Shannon. The model is tested using the data from the polling archives of ABC/Washington Post. The results are confirmed by the Kendall's τ statistics.
Molecular, Quantum and Evolution Thermodynamics: Development and Specialization of the Gibbs Method.
Authors: Lipatov Yu.
Published: October 2008

Recently Professor E. S.Rudakov has written a new book which might have attracted the attention of many peoples interested in thermodynamics.[...]
Symmetry in Science: An Introduction to the General Theory.
Authors: Lin Shu-Kun
Published: October 2008

This is the most fascinating book on symmetry I have ever read. Everyone who applies the symmetry concept should read it.[...]
Thermodynamic Theory of Biological Evolution and Aging. Experimental Confirmation of Theory
Authors: Gladyshev Georgi  P.
Published: October 2008

The work presents experimental confirmation of the author's thermodynamic theory of the biological evolution and aging of living beings. It shows that using the law of temporal hierarchies and the second law of thermodynamics, it is easy to describe biological evolution (phylogeny) and ontogeny in terms of equilibrium hierarchical thermodynamics. This theory explains many known facts and makes it possible to formulate new practical recommendations in the sphere of medical and biological disciplines, for instance, dietology, gerontology, and geriatrics. Using the models of temporal hierarchies when studying living nature, researchers can go a long way towards understanding it.
A Bayesian Reflection on Surfaces
Authors: Wolf David  R.
Published: October 2008

The topic of this paper is a novel Bayesian continuous-basis field representation and inference framework. Within this paper several problems are solved: The maximally informative inference of continuous-basis fields, that is where the basis for the field is itself a continuous object and not representable in a finite manner; the tradeoff between accuracy of representation in terms of information learned, and memory or storage capacity in bits; the approximation of probability distributions so that a maximal amount of information about the object being inferred is preserved; an information theoretic justification for multigrid methodology. The maximally informative field inference framework is described in full generality and denoted the Generalized Kalman Filter. The Generalized Kalman Filter allows the update of field knowledge from previous knowledge at any scale, and new data, to new knowledge at any other scale. An application example instance, the inference of continuous surfaces from measurements (for example, camera image data), is presented.
Evidence and Credibility: Full Bayesian Significance Test for Precise Hypotheses
Authors: De Bragança Pereira Carlos Alberto , Stern Julio Michael
Published: October 2008

A Bayesian measure of evidence for precise hypotheses is presented. The intention is to give a Bayesian alternative to significance tests or, equivalently, to p-values. In fact, a set is defined in the parameter space and the posterior probability, its credibility, is evaluated. This set is the "Highest Posterior Density Region" that is "tangent" to the set that defines the null hypothesis. Our measure of evidence is the complement of the credibility of the "tangent" region.
A Revision of Clausius Work on the Second Law. 1. On the Lack of Inner Consistency of Clausius Analysis Leading to the Law of Increasing Entropy
Authors: Iñiguez José  C.
Published: October 2008

This paper, the first in a series of four, will expose the lack of inner consistency of the analysis through which Clausius re-expressed the second law of thermodynamics: "Heat cannot, of itself, pass from a colder to a hotter body", as the law of increasing entropy: "The entropy of the universe tends to a maximum". In the two following papers the flaw in Clausius analysis producing the said lack of consistency will be located, corrected and some of its consequences, discussed. Among them the one stating that the identification of the two above written statements of the second law is valid only under certain circumstances. In the fourth and final
A Revision of Clausius Work on the Second Law. 2. On the Values of Clausius Transformations
Authors: Iñiguez José C.
Published: October 2008

The values associated to Clausius transformations are obtained through an analysis different to that of Clausius inasmuch it does not introduce any assumption or condition as to what the combined value of the transformations in a reversible cyclical process should be. The values thus obtained allow for the identification of the flaw in Clausius work leading to the inconsistency discussed in part I of this series.
A Revision of Clausius Work on the Second Law. 3. On the Non-Zero Net Value of Carnots Reversible Cycle
Authors: Iñiguez José  C.
Published: October 2008

Carnot's reversible cycle net value was determined using the previously derived values for the transformations there occurring. A negative net value is obtained as a result, in contradiction with current thermodynamics, Clausius analysis based position that the net value for such a cycle is zero. The entropy function is introduced and the new criterion's for spontaneity, reversibility and equilibrium are advanced.
A Revision of Clausius Work on the Second Law. 4. On the Refutal of Clausius Proof
Authors: Iñiguez José C.
Published: October 2008

Clausius arguments advanced to prove that in a reversible cyclical process the combined value of all the transformations therein occurring must be equal to nothing, are here refuted.
Modern Thermodynamics: From Heat Engines to Dissipative Structures.
Authors: Lin Shu-Kun
Published: October 2008

For readers interested in the Prigogine school of thermodynamics, this book is the first choice because it is a textbook.[...]
Emergence and Dissolvence in the Self-organisation of Complex Systems
Authors: Testa Bernard , Kier Lemont  B.
Published: October 2008

The formation of complex systems is accompanied by the emergence of properties that are non-existent in the components. But what of the properties and behaviour of such components caught up in the formation of a system of a higher level of complexity? In this assay, we use a large variety of examples, from molecules to organisms and beyond, to show that systems merging into a complex system of higher order experience constraints with a partial loss of choice, options and independence. In other words, emergence in a complex system often implies reduction in the number of probable states of its components, a phenomenon we term dissolvence. This is seen in atoms when they merge to form molecules, in biomolecules when they form macromolecules such as proteins, and in macromolecules when they form aggregates such as molecular machines or membranes. At higher biological levels, dissolvence occurs for example in components of cells (e.g. organelles), tissues (cells), organs (tissues), organisms (organs) and societies (individuals). Far from being a destruction, dissolvence is understood here as a creative process in which information is generated to fuel the process of self-organisation of complex systems, allowing them to appear and evolve to higher states of organisation and emergence. Questions are raised about the relationship of dissolvence and adaptability; the interrelation with top-down causation; the reversibility of dissolvence; and the connection between dissolvence and anticipation.
A Spacetime Foam Approach to the Schwarzschild-de Sitter Entropy
Authors: Garattini Remo
Published: October 2008

The entropy for a black hole in a de Sitter space is approached within the framework of spacetime foam. A simple model made by N wormholes in a semiclassical approximation, is taken under examination to compute the entropy for such a case. An extension to the extreme case when the black hole and cosmological horizons are equal is discussed.
Holography, Quantum Geometry, and Quantum Information Theory
Authors: Zizzi P. A.
Published: October 2008

We interpret the Holographic Conjecture in terms of quantum bits (qubits). N-qubit states are associated with surfaces that are punctured in N points by spin networks' edges labelled by the spin-½ representation of SU(2), which are in a superposed quantum state of spin "up" and spin "down". The formalism is applied in particular to de Sitter horizons, and leads to a picture of the early inflationary universe in terms of quantum computation. A discrete micro-causality emerges, where the time parameter is being defined by the discrete increase of entropy. Then, the model is analysed in the framework of the theory of presheaves (varying sets on a causal set) and we get a quantum history. A (bosonic) Fock space of the whole history is considered. The Fock space wavefunction, which resembles a Bose-Einstein condensate, undergoes decoherence at the end of inflation. This fact seems to be responsible for the rather low entropy of our universe.
Simple Entropic Derivation of a Generalized Black-Scholes Option Pricing Model
Authors: Stutzer Michael  J.
Published: October 2008

A straightforward derivation of the celebrated Black-Scholes Option Pricing model is obtained by solution of a simple constrained minimization of relative entropy. The derivation leads to a natural generalization of it, which is consistent with some evidence from stock index option markets.
International Symposium on Entropy at the Max-Planck-Institut für Physik komplexer Systeme (Dresden, Germany), June 25-28, 2000
Authors: Lin Shu-Kun
Published: October 2008

The International Symposium on Entropy was held at the Max-Planck-Institut für Physik komplexer Systeme (Dresden, Germany, http://www.mpipks-dresden.mpg.de/) on June 25-28, 2000.[...]
Intellectual Impostures. By Alan Sokal and Jean Bricmont Mathematical Foundations of Quantum Mechanics. By John von Neumann
Authors: Lin Shu-Kun
Published: October 2008

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The Complex Information Process
Authors: Taborsky Edwina
Published: October 2008

This paper examines the semiosic development of energy to information within a dyadic reality that operates within the contradictions of both classical and quantum physics. These two realities are examined within the three Peircean modal categories of Firstness, Secondness and Thirdness. The paper concludes that our world cannot operate within either of the two physical realities but instead filiates the two to permit a semiosis or information-generation of complex systems.
Approach to a Quantitative Description of Social Systems Based on Thermodynamic Formalism
Authors: Stepanic Josip , Stefancic Hrvoje , Zebec Mislav  Stjepan , Perackovic Kresimir
Published: October 2008

Certain statistical aspects of social systems are described by appropriately defined quantities named social potentials. Relations between social potentials are postulated by drawing an analogy with thermodynamics relations between thermodynamic potentials, thus obtaining a toy model of some of the statistical properties of social systems. Within this model, an interpretation of a socially relevant acting (acting as opposed to action, see ref. [1]) that does not invoke structural changes in social systems, is given in terms of social po-tentials.
Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics
Authors: Stoner Clinton D.
Published: October 2008

Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert spontaneously into thermal energy and for thermal energy to distribute spontaneously and uniformly within the accessible space. The fact that free energy is a Second-Law, expendable energy that makes it possible for thermodynamic work to be done at finite rates is emphasized. Entropy, as originally defined, is pointed out to be the capacity factor for thermal energy that is hidden with respect to temperature; it serves to evaluate the practical quality of thermal energy and to account for changes in the amounts of latent thermal energies in systems maintained at constant temperature. With entropy thus operationally defined, it is possible to see that TDS° of the Gibbs standard free energy relation DG°= DH°-TDS° serves to account for differences or changes in nonthermal energies that do not contribute to DG° and that, since DH° serves to account for differences or changes in total energy, complete enthalpy-entropy (DH° - TDS°) compensation must invariably occur in isothermal processes for which TDS° is finite. A major objective was to clarify the means by which free energy is transferred and conserved in sequences of biological reactions coupled by freely diffusible intermediates. In achieving this objective it was found necessary to distinguish between a 'characteristic free energy' possessed by all First-Law energies in amounts equivalent to the amounts of the energies themselves and a 'free energy of concentration' that is intrinsically mechanical and relatively elusive in that it can appear to be free of First-Law energy. The findings in this regard serve to clarify the fact that the transfer of chemical potential energy from one repository to another along sequences of biological reactions of the above sort occurs through transfer of the First-Law energy as thermal energy and transfer of the Second-Law energy as free energy of concentration.
Additive Cellular Automata and Volume Growth
Authors: Ward Thomas  B.
Published: October 2008

A class of dynamical systems associated to rings of S-integers in rational function fields is described. General results about these systems give a rather complete description of the well-known dynamics in one-dimensional additive cellular automata with prime alphabet, including simple formulæ for the topological entropy and the number of periodic configurations. For these systems the periodic points are uniformly distributed along some subsequence with respect to the maximal measure, and in particular are dense. Periodic points may be constructed arbitrarily close to a given configuration, and rationality of the dynamical zeta function is characterized. Throughout the emphasis is to place this particular family of cellular automata into the wider context of S-integer dynamical systems, and to show how the arithmetic of rational function fields determines their behaviour. Using a covering space the dynamics of additive cellular automata are related to a form of hyperbolicity in completions of rational function fields. This expresses the topological entropy of the automata directly in terms of volume growth in the covering space.
Entropy In the Universe: A New Approach
Authors: Alfonso-Faus Antonio
Published: October 2008

We propose a new definition of entropy for any mass m, based on gravitation and through the concept of a gravitational cross section. It turns out to be proportional to mass, and therefore extensive, and to the age of the Universe. It is a Machian approach. It is also the number of gravity quanta the mass has emitted through its age. The entropy of the Uni-verse is so determined and the cosmological entropy problem solved.
Tsallis Entropy and the Transition to Scaling in Fragmentation
Authors: Sotolongo-Costa Oscar , Rodriguez Arezky , Rodgers G.
Published: October 2008

By using the maximum entropy principle with Tsallis entropy we obtain a fragment size distribution function which undergoes a transition to scaling. This distribution function reduces to those obtained by other authors using Shannon entropy. The treatment is easily generalisable to any process of fractioning with suitable constraints.
Some Observations on the Concepts of Information-Theoretic Entropy and Randomness
Authors: Smith Jonathan D.H.
Published: October 2008

Certain aspects of the history, derivation, and physical application of the information-theoretic entropy concept are discussed. Pre-dating Shannon, the concept is traced back to Pauli. A derivation from first principles is given, without use of approximations. The concept depends on the underlying degree of randomness. In physical applications, this translates to dependence on the experimental apparatus available. An example illustrates how this dependence affects Prigogine's proposal for the use of the Second Law of Thermodynamics as a selection principle for the breaking of time symmetry. The dependence also serves to yield a resolution of the so-called ``Gibbs Paradox.'' Extension of the concept from the discrete to the continuous case is discussed. The usual extension is shown to be dimensionally incorrect. Correction introduces a reference density, leading to the concept of Kullback entropy. Practical relativistic considerations suggest a possible proper reference density.
An Elementary Derivation of The Black Hole Entropy in Any Dimension
Authors: Castro Carlos
Published: October 2008

An elementary derivation of the Black Hole Entropy area relation in any dimension is provided based on the New Extended Scale Relativity Principle and Shannon's Information Entropy. The well known entropy-area linear Bekenstein-Hawking relation is derived. We discuss briefly how to derive the most recently obtained Logarithmic and higher order corrections to the linear entropy-area law in full agreement with the standard results in the literature.
A Cellular Automata Study of Constraints (Dissolvence) in a Percolating Many-Particle System
Authors: Testa Bernard , Kier Lemont B. , Cheng Chun-Kao , Mayer Joachim
Published: October 2008

In a recent study by Kier, Cheng and Testa, simulations were carried out to monitor and quantify the emergence of a collective phenomenon, namely percolation, in a many-particle system modeled by cellular automata (CA). In the present study, the same setup was used to monitor the counterpart to collective behavior, namely the behavior of individual particles, as modeled by occupied cells in the CA simulations. As in the previous study, the input variables were the concentration of occupied cells and their joining and breaking probabilities. The first monitored attribute was the valence configuration (state) of the occupied cells, namely the percent of occupied cells in configuration Fi (%Fi), where i = number of occupied cells joined to that cell. The second monitored attribute was a functional one, namely the probability (in %) of a occupied cell in configuration Fi to move during one iteration (%Mi). First, this study succeeded in quantifying the expected, strong direct influences of the initial conditions on the configuration and movement of occupied cells. Statistical analyses unveiled correlations between initial conditions and cell configurations and movements. In particular, the distribution of configurations (%Fi) varied with concentration with a kinematic-like regularity amenable to mathematical modeling. However, another result also emerged from the work, such that the joining, breaking and concentration factors not only influenced the movement of occupied cells, they also modified each other's influence (Figure 1). These indirect influences have been demonstrated quite clearly, and some partial statistical descriptions were established. Thus, constraints at the level of ingredients (dissolvence) have been characterized as a counterpart to the emergence of a collective behavior (percolation) in very simple CA simulations.
Maximum Entropy: Clearing up Mysteries
Authors: Grendár Marian , Grendár Marian
Published: October 2008

There are several mystifications and a couple of mysteries pertinent to MaxEnt. The mystifications, pitfalls and traps are set up mainly by an unfortunate formulation of Jaynes' die problem, the cause célèbre of MaxEnt. After discussing the mystifications a new formulation of the problem is proposed. Then we turn to the mysteries. An answer to the recurring question 'Just what are we accomplishing when we maximize entropy?' [8], based on MaxProb rationale of MaxEnt [6], is recalled. A brief view on the other mystery: 'What is the relation between MaxEnt and the Bayesian method?' [9], in light of the MaxProb rationale of MaxEnt suggests that there is not and cannot be a conflict between MaxEnt and Bayes Theorem.
"Information Theory and its Applications to Biology, Finance and Physics" at the Stefan Banach International Mathematical Center (Warsaw, Poland), May 21-26, 2001
Authors: Smith Jonathan
Published: October 2008

The conference was held at the Banach Centre [1] within the European Union Programme Centres of Excellence.[...]