bluuebunny/crossref_metadata_2025_split huggingface dataset:
A theoretical investigation on the structures, densities, detonation properties, and pyrolysis mechanism of the nitro derivatives of phenols
Authors: Wang Guixiang , Gong Xuedong , Liu Yan , Xiao Heming 
Published: October 2009

AbstractThe nitro derivatives of phenols are optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G* level. Detonation properties are evaluated using the modified Kamlet–Jacobs equations based on the calculated densities and heats of formation. It is found that there are good linear relationships between density, detonation velocity, detonation pressure, and the number of nitro and hydroxy groups. Thermal stability and pyrolysis mechanism of the title compounds are investigated by calculating the bond dissociation energies (BDEs) at the unrestricted B3LYP/6‐31G* level. The activation energies of H‐transfer reaction is smaller than the BDEs of all bonds and this illustrates that the pyrolysis of the title compounds may be started from breaking OH bond followed by the isomerization reaction of H transfer. Moreover, the CNO2 bond with the smaller bond overlap population and the smaller BDE will also overlap may be before homolysis. According to the quantitative standard of energetics and stability as a high‐energy density compound, pentanitrophenol essentially satisfies this requirement. In addition, we have discussed the effect of the nitro and hydroxy groups on the static electronic structural parameters and the kinetic parameter. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Theoretical study of the inhibitive properties of a group of benzimidazoles
Authors: Li Da‐Zhi , Zhang Shi‐Guo , Bian He 
Published: October 2009

AbstractIn this work, a group of benzimidazoles, namely benzimidazole (BIM), 2‐hexyl benzimidazole (2‐HBIM), and 2‐benzyl chloride benzimidazole (2‐ClBBIM), have been studied using density functional theory (DFT) at the level of B3LYP with the 6‐31G (d) and 6‐311G (d, p) base sets in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. Based on the calculated results, the studied molecules interact with Fe‐atoms mainly in their stable pyridine‐N protonated forms. It is found that the inhibition efficiencies of the stable protonated molecules involved in this study have a certain relation with some parameters, such as the highest occupied molecular orbital energy (EHOMO) and the global hardness (η). The results indicate that the C (7) atoms, as the reactive sites, receive electrons from Fe‐atoms, benzene ring denote electrons to vacant orbital of Fe‐atoms. Additionally, Fukui indices and the orbital analyses suggest that 2‐ClBBIM has the highest reaction activity among the three molecules, the efficiency order of three inhibitors is found to be 2‐ClBBIM > 2‐HBIM > BIM, which accords with experimental results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2
Authors: Perger W. F. 
Published: October 2009

AbstractFirst‐principle techniques are used to calculate the second‐order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2. The bulk modulus is calculated for these systems in two independent ways and results compared. The Hartree–Fock potential and density‐functional theory are used for the exchange correlation with different basis sets to examine the effects of each on the elastic constants and bulk modulus. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Quantum chemical study of dissociation of H2 on C3H3V organometallic compound
Authors: Kalamse Vijayanand , Wadnerkar Nitin , Chaudhari Ajay 
Published: October 2009

AbstractWe have studied H2 adsorption on C3H3V organometallic compound using density functional method at B3LYP/LanL2Dz level of theory. It was found that H2 molecule dissociates and adsorbed in dihydride form on this organometallic compound. Potential energy surface for H2 dissociation process was obtained and different properties such as HOMO–LUMO gap, dipole moment, interaction energies between different molecules and atoms, vibrational frequencies, and atomic charges during the dissociation process were studied. It was found that the C3H3V(H2) structure is most stable at HVH angle of 66.3°. Many‐body analysis was also carried out to determine the two‐body energies, three‐body energies, relaxation energy, and binding energy of the structures for each point on the potential surface. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Dual Modification of Banana Starch: Partial Characterization
Authors: Carmona‐Garcia Roselis , Aguirre‐Cruz Andrés , Yee‐Madeira Hernani , Bello‐Pérez Luis A. 
Published: October 2009

AbstractBanana starch was double modified by cross‐linking and substitution, using two different cross‐linking agents, i.e. phosphorus oxychloride (POCl3) and a mixture of sodium trimetaphosphate/sodium tripolyphosphate. The morphological and physicochemical properties and the absorption capacity for heavy metals of the modified starches were assessed. Double modified starch granules (cross‐linked carboxymethyl starches CCSA and CCSB) presented changes in the surfaces. These starches had a bigger average particle size than unmodified starch due to the swelling of the granules during the chemical modification, also aggregates were formed. The double modified banana starches presented an A‐type X‐ray diffraction pattern with slightly decreased crystallinity compared with the unmodified counterparts. The double modification of banana starch decreases the temperature and enthalpy of gelatinization and the decomposition temperature. These results are related to partial disorganization during the chemical treatment. The double modified banana starch possess sorption capacity for heavy metal ions in the order Cd2+ >Pb2+>Cu2+>Hg2+. Due to their physicochemical characteristics and absorption capacity, the double modified banana starches can be used in diverse applications.
A Study of the Internal Structure in Cassava and Rice Amylopectin
Authors: Laohaphatanaleart Kamlai , Piyachomkwan Kuakoon , Sriroth Klanarong , Santisopasri Vilai , Bertoft Eric 
Published: October 2009

AbstractCassava and rice amylopectins and their ϕ,β‐limit dextrins were debranched and the unit chain compositions were analyzed by gel permeation chromatography and high performance anion‐exchange chromatography. The content of amylose and super‐long amylopectin chains was 15.5‐15.6% and 0.8‐1.2% in cassava and 15.1‐18.7% and 3.4‐8.6% in rice starches, respectively. The internal unit chain profiles of the amylopectin samples were obtained from the ϕ,β‐limit dextrins. Short B‐chains were subdivided into a major group (BSmajor) with a degree of polymerization (DP) of 8‐25 and a minor group of “fingerprint” B‐chains (Bfp) with DP 3‐7. Cassava and rice amylopectins possessed different amounts and patterns of Bfp‐chains. The rice samples contained higher amounts of Bfp‐chains, which suggested larger size of its clusters when compared with cassava. The content of the shortest “fingerprint” A‐chains (Afp) was also variable, especially between the rice cultivars. The position of the internal chains in the original amylopectin chain profile was traced. The reconstructed B‐chain profiles fitted well with the original profiles. This implied that most of the B‐chains carried external chain segments of similar lengths, which corresponded to the experimentally measured average length.
Starch Phosphate Hydrogels. Part I: Synthesis by Mono‐phosphorylation and Cross‐linking of Starch
Authors: Passauer Lars , Liebner Falk , Fischer Klaus 
Published: October 2009

AbstractStarch‐based hydrogels were synthesized by cross‐linking monostarch monophosphates (MSMP) with different di‐ and tricarboxylic acids such as succinic, adipic or citric acid. Phosphorylation of starch was performed in a semi‐dry process using a mixture of primary and secondary sodium phosphates. The phosphorus content and degree of substitution of phosphate groups (DSP) of the resulting MSMP were determined using a photometric method. For structural characterization of starch phosphates 31P NMR was used. Investigations showed that MSMP hydrogels were strong water absorbing polymer networks with a free swelling capacity (FSC) of up to 185 g water / g dry hydrogel.
Dopamine transporter PET in normal aging: Dopamine transporter decline and its possible role in preservation of motor function
Authors: Troiano André R. , Schulzer Michael , Fuente‐Fernandez Raul de La , Mak Edwin , Mckenzie Jess , Sossi Vesna , Mccormick Siobhan , Ruth Thomas J. , Stoessl A. Jon 
Published: October 2009

AbstractObjectives: To determine the impact of age‐related decline in dopamine transporter (DAT) expression on motor function in the elderly.Methods: About 33 normal individuals of a wide age range were scanned with PET employingd‐threo‐[11C]‐methylphenidate (MP, a marker of DAT) and [11C]‐dihydrotetrabenazine (DTBZ, that binds to the vesicular monoamine transporter Type 2). Motor function was assessed using the Purdue Pegboard Test (PPB). We analyzed the relationship between [11C]‐MP and motor performance.Results: Age ranged from 27‐ to 77‐year old (mean ± SD, 54.75 ± 14.14). There was no age‐related decline in binding potentials (BP) for [11C]‐DTBZ. In contrast, [11C]‐MP BP was inversely related to age in all striatal regions analyzed (caudate: reduction of 11.2% per decade,P< 0.0001,r= −0.86; putamen: reduction of 10.5% per decade,P< 0.0001,r= −0.80). A differential effect of [11C]‐MP on PPB could be observed according to age group. There was a positive relation between the PPB and [11C]‐MP in young individuals (coefficient = 13.56), whereas in individuals greater than 57 years this relationship was negative (coefficient = −19.53,P= 0.031).Conclusions: Our findings confirm prior observations of age‐related DAT decline and suggest that this phenomenon is independent of changes in VMAT2. After the fifth decade of life, this reduction in DAT binding is associated with a motor performance comparable to mid‐adult life. These findings imply that biochemical processes associated with healthy aging may offset the naturaldecline in motor function observed in the elderly. Synapse 64:146–151, 2010. © 2009 Wiley‐Liss, Inc.
Feasibility of focused ultrasound therapy for recurrent cervicitis with high‐risk human papillomavirus infection
Authors: Li C.‐Z. , Wang Z.‐B. , Yang X. , Tang Y. , Wang D. , Huang Y. , Fan X.‐F. 
Published: October 2009

AbstractObjectiveTo investigate the feasibility of focused ultrasound therapy for recurrent cervicitis with high‐risk human papillomavirus (HR‐HPV) infection.MethodsThis was a prospective clinical study, in which 20 patients with HR‐HPV‐positive recurrent cervicitis were enrolled. Focused ultrasound therapy was performed by one gynecologist. All patients were followed up for 6 months after ultrasound therapy. Telephone interviews, colposcopic examinations and Hybrid Capture II tests were performed to assess the safety and effectiveness of focused ultrasound therapy for HR‐HPV‐positive cervicitis.ResultsUltrasound therapy was tolerated well, and no severe complications were observed in any patient. Vaginal discharge was found intermittently in 95% of patients. Without any intervention this disappeared 1 month after ultrasound therapy. Patients' symptoms were relieved significantly by ultrasound therapy, including 88.9% patients who had abundant leukorrhea, 80% who had pelvic pain and 87.5% who had postcoital bleeding. No colposcopic evidence of cervicitis remained postoperatively in 75% of patients, and cytological examination showed that the lesions had disappeared in 80% of patients. Follow‐up HPV testing revealed that 75% of patients presented negative HR‐HPV infection following treatment.ConclusionsFocused ultrasound therapy is feasible and effective in the treatment of patients with HR‐HPV‐positive cervicitis. It may provide a useful non‐invasive treatment for recurrent cervicitis with HR‐HPV infection. Copyright © 2009 ISUOG. Published by John Wiley & Sons, Ltd.
Genetic Counselors’ Perceived Responsibilities Regarding Reproductive Issues for Patients at Risk for Huntington Disease
Authors: Hines Karrie A. , McCarthy Veach Patricia , LeRoy Bonnie S. 
Published: October 2009

AbstractResearch indicates that health care professionals’ attitudes may affect patients’ decisions regarding prenatal Huntington Disease testing, but few studies have sampled genetic counselors. In this qualitative study, genetic counselors described their experiences counseling individuals at risk for HD regarding reproductive decision‐making. Five major research questions were investigated: 1) What are genetic counselor responsibilities? 2) What issues arise for patients and counselors? 3) How do counselors reconcile prenatal testing with presymptomatic testing? 4) To what extent are counselors’ initial expectations of at‐risk patients’ beliefs and behaviors met? and 5) What advice would counselors offer to novice practitioners about working with this patient population? Fifteen genetic counselors experienced in counseling individuals at risk for HD participated in a semi‐structured phone interview that yielded several themes. For example, participants identified their primary responsibility asinformation provision; less prevalent werepsychosocial supportandfacilitating decision making. The most common ethical challenge was testing prenatally for HD which also results in presymptomatic testing of minors. Participants were divided about how directive to be in response to this ethical issue and about termination of a gene positive pregnancy.
Seasonal Variation of Chemical Composition and Antioxidant Activity of Essential Oil from Pistacia atlantica Desf. Leaves
Authors: Gourine Nadhir , Yousfi Mohamed , Bombarda Isabelle , Nadjemi Boubakeur , Gaydou Emile 
Published: October 2009

AbstractThe composition and antioxidant activities of Pistacia atlantica Desf. essential oil were investigated. Qualitative and quantitative differences in compositions and in antioxidant activities of male and female leaf essential oils were observed during the season. The essential oils obtained by hydrodistillation were analysed by GC and GC–MS. The oils were rich in monoterpenes hydrocarbons and oxygenated sesquiterpenes. The main components of male essential oil were α‐pinene/α‐thujene, spathulenol and bicyclogermacrene. The major component of female essential oil was δ‐3‐carene. The seasonal variation showed that most of the main components of the oils reached theirs highest values in September. The antioxidant activity of the oil was investigated in vitro using two assays: DPPH· (2,2‐di‐phenyl‐1‐picrylhydrazyl) free radical‐scavenging and FRAP (Ferric Reducing Antioxidant Power). The highest antioxidant capacity to scavenge free DPPH radicals was reached in the month of June for male oils and during the months of September–October for the female oils. The high reducing power for male oil was observed during the month of June and for the female oil it was in August. The female oil was more active than the male oil. The antioxidant capacity of the female oil was almost ten times higher than Ascorbic acid in the FRAP assay.
Mechanisms underlying transient growth of planar perturbations in unbounded compressible shear flow
Authors: BAKAS NIKOLAOS A. 
Published: October 2009

Non-modal mechanisms underlying transient growth of propagating acoustic waves and non-propagating vorticity perturbations in an unbounded compressible shear flow are investigated, making use of closed form solutions. Propagating acoustic waves amplify mainly due to two mechanisms: growth due to advection of streamwise velocity that is typically termed as the lift-up mechanism leading for large Mach numbers to an almost linear increase in streamwise velocity with time and growth due to the downgradient irrotational component of the Reynolds stress leading to linear growth of acoustic wave energy for large times. Synergy between these mechanisms along with the downgradient solenoidal component of the Reynolds stress produces large and robust energy amplification.On the other hand, non-propagating vorticity perturbations amplify due to kinematic deformation of vorticity by the mean flow. For weakly compressible flows, an initial vorticity perturbation abruptly excites acoustic waves with exponentially small amplitude, and the energy gained by vorticity perturbations is transferred back to the mean flow. For moderate Mach numbers, a strong coupling between vorticity perturbations and acoustic waves is found with the energy gained by vorticity perturbations being transferred to acoustic waves that are abruptly excited by the vortex.Calculation of the optimal perturbations for a viscous flow shows that for low Mach numbers, acoustic wave excitation by vorticity perturbations and the subsequent growth of acoustic waves leads to robust energy growth of the order of Reynolds number, while for large Mach numbers, synergy between the lift-up mechanism and the downgradient solenoidal component of the Reynolds stress dominates the growth and leads to a comparable large amplification of streamwise velocity.
Sentiments and Patriotism: The Indian National Army, General Elections and the Congress's Appropriation of the INA Legacy
Authors: KURACINA WILLIAM F. 
Published: October 2009

AbstractThis paper considers the extent to which Subhas Chandra Bose and the Indian National Army (INA) contributed to India's liberation from British imperialism. The fundamental issue examined is why leaders of the Indian National Congress appropriated the INA legacy, contrary to two decades of non-violent struggle and regardless of the incompatibility of Bose's ideology and strategic vision. Drawing on published sources that chart policy decisions and illustrate the attitudes of leading actors in the formulation of Congress policy, this paper hypothesizes that Congress leaders defended INA prisoners-of-war and questions why the Congress apparently abandoned its long-established principles for immediate political gains, only to re-prioritize anew India's national interests once the public excitement over the INA had quietened. It illustrates that the Congress's overt and zealous defence of the INA was intended to harness public opinion behind an all-India issue rooted in sentimentalism and patriotism. The paper concludes that such support was crucial to the Congress's post-war electioneering campaign and was designed to counter the Muslim League's equally emotive electoral messages.
Transporting Arctic petroleum: a role for commercial submarines
Authors: McLaren Alfred. S. 
Published: October 2009

AbstractFollowing a review of commercially-viable offshore oil deposits in northern Canada, Alaska and Greenland, the author explores alternative possibilities currently under consideration for transporting the oil to centres where it will be used.Hazards of pipeline construction, particularly under water, and the problems and dangers associated with giant surface tankers and projected giant submarines are discussed. The author concludes that conventional submarines towing oil-filled plastic drogue tanks offer the safest and most expeditious method of solving the problem. This is the second of two articles (see Polar Record, 21 (133): 369–81 (1983)).
The changing role and significance of native peoples: In Canada's Northwest Territories
Authors: Wonders William C. 
Published: October 2009

AbstractIn Canada's Northwest Territories native peoples constitute the majority of the population, a unique situation which has recently had significant repercussions, national as well as regional, and will continue to do so in the foreseeable future. Native peoples are already playing an increasingly important role politically and economically in the Territories, currently illustrated by a proposed restructuring of the northern political map of Canada. Resolution of Comprehensive Land Claims with the Government of Canada will provide them with a major role in resource development and in policy governing it. At the time that many native peoples are entering into more active participation in modern society, renewed interest that others are showing in aspects of traditional culture creates at least a potential source of friction among them.
Antarctic Airways: Antarctica's first commercial airline
Authors: Swithinbank Charles 
Published: October 2009

AbstractAntarctic Airways, an independent commercial airline, operated one DC-4 and two Twin Otter aircraft during the 1987–88 summer season. The DC-4 made twelve direct flights between Punta Arenas, Chile, and the Ellsworth Mountains. The Twin Otters were used for onward flights to destinations including the South Pole. The significance of this development is that scientists from countries that do not have ships or bases in the Antarctic can now work on the continent without either.
A study of sea ice in the Sea of Okhotsk with SAR data
Authors: Wakabayashi Hiroyuki , Hirano Kazuyoshi , Nishio Fumihiko , Aota Masaaki , Takahashi Shuhei 
Published: October 2009

AbstractThe ‘Okhotsk Sea Ice Observation Experiment’ 93' was carried out in February 1993 in the southern part of the Sea of Okhotsk and in Lake Saroma, Japan. The aim of the experiment was to investigate how effectively Synthetic Aperture Radar (SAR) can monitor sea ice in this region. Satellite data from JERS-1/SAR (J-SAR), ERS-1/SAR CESAR), and SPOT-2/HRV, as well as data from airborne sensors and ground-truth data, were utilized. From the overall analysis of those data, several results were obtained. First, the range of backscatter of the ice cover on Lake Saroma was determined, as well as a relation between ice type and backscatter. Second, a method for making SAR mosaic images was developed to monitor sea ice over a wide area. When comparing J-SAR(L-band) data with E-SAR(C-band) data acquired simultaneously over the same area, J-SAR proved to be superior to E-SAR in showing the existence of sea ice. And third, it was confirmed that the backscatter of E-SAR was correlated to the ice thickness, which may be explained by the relation between the backscatter and the ice-surface temperature.
Eider exploitation by hunters and trappers on Svalbard during the 19th and early 20th centuries
Authors: Rossnes Gustav 
Published: October 2009

AbstractNatural resources of Svalbard, notably seal, walrus, whale, reindeer, polar bear and Arctic fox, were exploited through the 19th and early 20th centuries by both overwintering and seasonal hunters and trappers. Hunters also collected eggs and down of eider ducks to supplement their catches. Amounts of uncleaned down officially registered as imported to Norway ranged from 300–2600 kg annually (mean 1300 kg). The accuracy of these figures is discussed. Eider down accounted for 7–10% of the annual income of the trappers who wintered on the islands. Competition between trappers spending the winter and the crews of the sealers and whalers often resulted in an unorganized free-for-all collection of down and eggs, causing a steady decline of the eider population. The population was protected by legislation in 1963 and the designation of several bird sanctuaries in 1973, in which it was hoped that eider numbers would recover. It is not clear whether these measures have been successful: historical records have too many lacunae for a reliable calculation of the original size of the eider population which the trappers and sealers exploited.