bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: Electrophilic Substitution of an Acinitro Group for the Arylthio Group in the 1,4‐Dinitrocyclooctatetraene Dianion.
Authors: TODRES Z. V. , OVSEPYAN G. TS. 
Published: May 2016

AbstractThe dinitronate (I) reacts with the arylsulfenyl chlorides (II) to give mixtures of the dinitrocyclooctatetraene (III) and the diaryl disulfides (IV), resulting from the redox reaction of one nitro group, together with the substitution products (V).
ChemInform Abstract: Conformation‐Specific Photochemistry in Isotropic Liquid Media: Norrish Type II Reactions of Epimeric 2‐Acetyl‐3,3‐dimethyl Norbornanes.
Authors: SONAWANE H. R. , NANJUNDIAH B. S. , RAJPUT S. I. , KUMAR M. U. 
Published: May 2016

AbstractThe photochemical behaviour of isomeric acetylnorbornanes such as (I) and (IV) or (VI) and (IX) is investigated.
ChemInform Abstract: Poly(ethylene glycol) Promoted Reactions of Vinylic Dibromides. Dehydrohalogenation and Palladium(0)‐Catalyzed Formal Oxidative Homologation.
Authors: LI P. , ALPER H. 
Published: May 2016

AbstractThe vinylic dibromides (II) are prepared from the aldehydes and ketones (I).
ChemInform Abstract: Synthesis of Carbomethoxydiphenyl Sulfones. Mass and Proton‐NMR Spectral Studies.
Authors: BRINON M. C. , DE BERTORELLO M. M. , BERTORELLO H. E. , LUNA L. 
Published: May 2016

AbstractThe title compounds (II) or (VI) are prepared starting from the sulfones (I) or (V) and their structures are confirmed by the title studies.
ChemInform Abstract: Synthesis and Antibacterial Activity of Aminoguanidine and Amidrazone Derivatives.
Authors: MAMOLO M. G. , VIO L. , BANFI E. , CINCO M. 
Published: May 2016

AbstractThe title compounds (III) and (V) and the thio derivatives (IV) are prepared by condensation of the corresponding substrates (I) with aldehydes (II).
ChemInform Abstract: Catalytic Reaction of Sylvan with Alkyl Diazoacetates as a Method for the Synthesis of Stereoisomeric 4‐Acetyl‐1,3‐butadiene‐1‐carboxylic Acids.
Authors: NEFEDOV O. M. , SALTYKOVA L. E. , VASIL'VITSKII A. E. , SHOSTAKOVSKII V. M. 
Published: May 2016

AbstractThe rhodium, palladium, or copper‐catalyzed reaction of sylvan (I) with diazoacetic esters (II) gives mixtures of the bicyclic (III) and dienone esters (IV).
ChemInform Abstract: Synthesis and Diuretic Activity of Substituted 2‐Butenolides‐4.
Authors: VLASOV F. S. , ZAKHAREVSKII A. S. , KUKHAREV A. S. , MELENTOVICH L. A. , TISHCHENKO I. G. , TYVORSKII V. I. , YUSHKEVICH I. V. 
Published: May 2016

AbstractThe 2‐halobutenolides (II) are prepared by heating the epoxyvaleric acid esters (I) with excess hydrogen halide.
ChemInform Abstract: Amino Acids. Part 9. Reactions of 5‐Oxoproline Derivatives with Phosphorus Pentachloride ‐ Synthesis of Chloro‐pyrrole‐2‐carboxylic Acid Derivatives.
Authors: EFFENBERGER F. , MUELLER W. + , ISAK H. 
Published: May 2016

AbstractPCl5 treatment of the racemic oxoproline esters (I) yields the dichloropyrrole esters (II).
ChemInform Abstract: Amino Acids. Part 10. Reactions of 5‐Oxoproline Derivatives with Thionyl and Oxalyl Chloride.
Authors: MUELLER W. + , DORSCH W. , EFFENBERGER F. 
Published: May 2016

AbstractReaction of the N‐substituted 5‐oxoproline esters (I) with SOCl2 yields the thioethers (II), the disulfides (III) and the pyrroles (IV).
ChemInform Abstract: Synthesis and Antiinflammatory Activity of Some 2‐Methylindol‐3‐ylacetic Acids.
Authors: PLUTITSKII D. N. , SMUSHKEVICH YU. I. , SUVOROV N. N. , SYUBAEV R. D. , SHVARTS G. YA. 
Published: May 2016

AbstractThe new indomethacin analogues (IIIb) and (VIIb) are prepared by cyclization of the hydrazones (Ib) or (IV).
ChemInform Abstract: Synthesis and Physical Properties of Novel 2,2′‐Bridged Bis(1,3‐dithiolylium‐4‐olates).
Authors: GOTTHARDT H. , PFLAUMBAUM W. 
Published: May 2016

AbstractThe title compounds (VII), (X) or (XIV) are synthesized starting from the dichloride (I), the dibromides (IX) or from piperazine (XI).
ChemInform Abstract: Synthesis of 2‐(3(5)‐Pyrazolyl)‐benzimidazoles and Their Heterocyclization via Phase Transfer Catalysis.
Authors: ESSASSI E. M. , FIFANI J. 
Published: May 2016

AbstractFusion of the diamines (I) with the pyrazoles (II) or of (Ia)‐(Id) with the pyrazoles (IV) yields the title compounds (III) or (V).
ChemInform Abstract: Synthesis and X‐Ray Analysis of 2‐Phenylamino‐4‐(4‐hydroxybutyn‐2‐ylidene)‐1,3‐oxathiolane.
Authors: OS'KINA O. YU. , TAFEENKO V. A. , ZAICHENKO N. L. , GERASIMOV B. G. , MISIN V. M. , CHERKASHIN M. I. 
Published: May 2016

AbstractThe hexadiynediol (II) reacts with phenylisothiocyanate to give the title compound (III).
ChemInform Abstract: Reactions with Betaines. Part 22. S‐Betaines and Their Relationship to the Stable S‐Ylides.
Authors: ZIEGLER E. , WITTMANN H. , STERK H. 
Published: May 2016

AbstractA comparative study is performed on the S‐betaines (VI) with respect to their reactivity toward the reagents (I)‐(V) yielding the products (VII), (VIII), (IX), (XIV).
ChemInform Abstract: Crystal and Molecular Structures of cis‐1‐Phenyl‐3‐piperidinocyclohexan‐1‐ol Hydrochloride.
Authors: KIMURA M. , OKABAYASHI I. 
Published: May 2016

Abstract3‐Piperidinocyclohexanone (I) reacts with phenyl lithium (II), giving the stereoisomeric adducts (III) and (IV).
ChemInform Abstract: Radiation‐Induced Alkylation of Quinoline Derivatives with Alcohol.
Authors: SUGIMORI A. , YAMADA T. , ISHIDA H. , NOSE M. , TERASHIMA K. , OOHATA N. 
Published: May 2016

AbstractA solution of 4‐methylquinoline (I) in the alcohols (II) is irradiated according to method A).
ChemInform Abstract: Organic Azides in the Synthesis of Heterocycles. Part 4. A Convenient Synthesis of 11H‐Indolo(3,2‐c)quinolones.
Authors: STADLBAUER W. , KAREM A.‐S. , KAPPE T. 
Published: May 2016

AbstractThe title compounds (III) are prepared by thermal cyclization (or by irradiation) of the azides (II) (obtained from their 4‐hydroxy analogues via the chlorides/tosylates (I)).
ChemInform Abstract: Reactions of Malononitrile with Some Enamines of 1‐Tetralone: Synthesis of o‐Aminonitriles of Benzoisoquinoline and Naphthothiopyran.
Authors: BOGDANOWICZ‐SZWED K. , LIPOWSKA M. 
Published: May 2016

AbstractThe reaction of a 1:1‐molar mixture of the enamino ketones (I) and malononitrile (II) affords the benzoisoquinolines (III).
ChemInform Abstract: Synthesis and Pharmacological Properties of 2‐Benzylquinuclidine Analogues of Dopamine.
Authors: YANINA A. D. , VOROB'EVA V. YA. , TRUBITSYNA T. K. , MIKHLINA E. E. , MASHKOVSKII M. D. , YAKHONTOV L. N. 
Published: May 2016

AbstractThe substituted 2‐benzylquinuclidines (II) and the 2‐benzylidene‐3‐hydroxyquinuclidines (IV) are prepared as shown in the reaction scheme.
ChemInform Abstract: Synthesis of 6‐β‐Hydroxyalkyl(aralkyl, hetaryl)thiopurines and Their Influence on Some Immunogenesis Reactions.
Authors: DUNAEV V. V. , ALEKSANDROVA E. V. , KRASOVSKII A. N. , MILONOVA N. P. , TISHKIN V. S. , LINENKO V. I. 
Published: May 2016

AbstractThe title compounds (IV) are prepared by reduction of the 6‐acylmethylthiopurines (III).
ChemInform Abstract: The Products of the Reaction of Indoles with Fervenuline 4‐N‐Oxides and Fervenulin‐3‐one.
Authors: AZEV YU. A. , MUDRETSOVA I. I. , PIDEMSKII E. L. , GOLENEVA A. F. , ALEKSANDROVA G. A. 
Published: May 2016

AbstractFervenuline oxide (II) reacts with 2‐methylindole (Ib) in an acidic medium to yield the hydrazone salt (III), together with the hydrazine (IV).
ChemInform Abstract: Synthesis and Antiparasitic Screening of 4‐Nitro‐1,2,6‐thiadiazine 1,1‐Dioxides.
Authors: GOYA P. , NIEVES R. , OCHOA C. , ROZAS I. , CONTRERAS M. , ESCARIO J. A. , JIMENEZ I. 
Published: May 2016

AbstractThe title compounds (Ia)‐(Ic), (II) and (III) are obtained by nitration of the corresponding thiadiazine 1,1‐dioxides (no yields given for (Ib), (IIb) and (IIIc)).
ChemInform Abstract: Compounds of Silicon. Part 71. Unsaturated Silicon Compounds. Part 19. Donor Adducts of the Stable Silaethene Me2Si=C(SiMe3)(SiMe‐t‐Bu2): Properties and Structures.
Authors: WIBERG N. , WAGNER G. , REBER G. , RIEDE J. , MUELLER G. + 
Published: May 2016

AbstractThe title silaethene (I) forms adducts such as (II) or (III) with a variety of neutral and anionic Lewis bases with the donor atoms being coordinated in all cases to the unsaturated Si atom.
ChemInform Abstract: A New Synthesis of β‐Keto Phosphonates and β‐Keto Silanes.
Authors: SAMPSON P. , HAMMOND G. B. , WIEMER D. F. 
Published: May 2016

AbstractThe dilithiated species (II) are formed by consecutive reaction of the bromoketones (I) with lithium hexamethyldisilazide and tert‐butyl lithium.
ChemInform Abstract: Bicyclic Silanes from Cyclosilane‐Metal Derivatives.
Authors: MITTER F. K. , POLLHAMMER G. I. , HENGGE E. 
Published: May 2016

AbstractThe new cyclosilane derivatives (V) and (VI), containing electropositive substituents like mercury and potassium, are prepared from the bromoundecamethylcyclosilane (II).
ChemInform Abstract: Titanium‐Mediated Stereoselective Knoevenagel Condensation of Ethyl (Diethoxyphosphoryl)acetate with Aldehydes.
Authors: REETZ M. T. , PETER R. , VON ITZSTEIN M. 
Published: May 2016

AbstractDeprotonation of the ester (I) with NaH followed by titanation with the reagent (II) and subsequent condensation with the aldehydes (III) yields the thermodynamically less stable Z‐products (IV).
ChemInform Abstract: Reaction of Isoprenoid Olefins with SeO2 in Aprotic Solvents.
Authors: GRIGOR'EVA N. YA. , LOZANOVA A. V. , LUTSENKO A. I. , MOISEENKOV A. M. 
Published: May 2016

AbstractGeranyl benzyl ether (I) reacts with selenium dioxide to give a complex mixture of the compounds (II) ‐ (VI) which is separated by chromatography.
ChemInform Abstract: Synthesis and X‐Ray Structure of a Novel Bis(nido‐carboranyl)aluminate Complex, (Al(η2‐6,9‐C2B8H10)2)‐.
Authors: SCHUBERT D. M. , KNOBLER C. B. , REES W. S. JUN. , HAWTHORNE M. F. 
Published: May 2016

AbstractThe reaction of the Al chloride (I) with two molequiv.
ChemInform Abstract: Aminophosphonium Methylides as Ligands in Titanium‐, Zirconium‐, and Hafniumorganic Compounds.
Authors: SCHMIDBAUR H. , PICHL R. , MUELLER G. + 
Published: May 2016

AbstractTransylidation of the phosphonium methylides (I) and the metal complexes (II) leads to the phosphonium methylido complexes (IIIa)‐(IIIc).
ChemInform Abstract: 27Al, 13C and 1H NMR Spectral Studies of β‐Diketone and β‐Ketoester Derivatives of Zirconium Diisopropoxide Bis(tetraisopropoxyaluminate).
Authors: JAIN R. , RAI A. K. , MEHROTRA R. C. 
Published: May 2016

AbstractThe reactions of Zr diisopropoxide bis(tetraisopropoxyaluminate) with β‐diketones and β‐ketoesters in refluxing benzene in different stoichiometric ratios, yield the compounds (I) and, in the case of acetylacetone, (II).
ChemInform Abstract: tert‐Butyl Peroxide Complexes of Permethylhafnocene, (η5‐C5Me5)2Hf(R)(OOCMe3). Stoichiometric Transformation of Alkyl tert‐Butyl Peroxide Derivatives to Alkoxy tert‐Butoxides, (η5‐C5Me5)2Hf(OR)(OCMe3).
Authors: VAN ASSELT A. , SANTARSIERO B. D. , BERCAW J. E. 
Published: May 2016

AbstractThe title complexes (II) are prepared as shown starting from the hydrides (I) or the cyclic Hf compounds (III).
ChemInform Abstract: Reversal of Regiocontrol in the Alkylation of an Arene π‐Complex.
Authors: ALEXANDER R. P. , STEPHENSON G. R. 
Published: May 2016

AbstractCompound (I) was alkylated with the vinyl Grignard reagents (IIb) and (IIc) at C‐5 position, but when the methyl Grignard reagent (IIa) was used, the reaction occurred predominantly at the more hindered C‐3 position.
ChemInform Abstract: Bimetallic Organotransition‐Metal Tautomers of a Chiral Enolate. Preparation of ((η5‐C5H5)Fe(CO)(PPh3)C(CH2)O(Cl)Zr(η5‐C5H5)2) and ((η5‐C5H5)Fe(CO)(PPh3)C(O)CH2Au(PPh3)). X‐Ray Crystal Structure of ((η5‐C5H5)Fe(CO)(PPh3)C(CH2)O(Cl)Zr(η5‐C5H5)2).
Authors: WEINSTOCK I. , FLORIANI C. , CHIESI‐VILLA A. , GUASTINI C. 
Published: May 2016

AbstractThe chiral organometallic enolate (I), which can be alkylated at carbon by a variety of organic substrates, can be trapped in either the enol form (III) by using an oxophylic metal fragment (II) or in the keto form (V) by using a carbophylic metal fragment (IV).
ChemInform Abstract: Organic Syntheses via Transition Metal Complexes. Part 18. A Novel Type of Carbonyl Olefination by Means of Allenes via a Template‐Induced Formation of (Trimethylenemethane)tricarbonyliron Complexes.
Authors: AUMANN R. , MELCHERS H.‐D. , WEIDENHAUPT H.‐J. 
Published: May 2016

AbstractPhotolysis of corresponding allenes (II) and aldehydes (I) in the presence of Fe(CO)5 gives the complexes (Va) (5:1 mixture (21%) with the isomer (VI)), (Vb)‐(Ve).
ChemInform Abstract: Linear Oligophosphaalkanes. Part 16. Eight‐Membered Ring Compounds of Copper(I) and Silver(I) with PH‐Functional P‐C‐P Bridges.
Authors: BRAUER D. J. , KNUEPPEL P. C. + , STELZER O. 
Published: May 2016

AbstractReaction of the bisphosphane (I) with CuCl (II) gives the complex (III), whose X‐ray structure (space group P21/a, Z=2) is reported.
ChemInform Abstract: Oxygenate Formation from Electrophilic Attack of a Rh/Zr “A‐Frame” Containing a μ2:η2‐Acetyl Bridge.
Authors: FERGUSON G. S. , WOLCZANSKI P. T. 
Published: May 2016

AbstractOrganometallic species have proven to be valuable in modeling spectroscopic and reactivity properties of hydrocarbon Fischer‐Tropsch catalysts.
ChemInform Abstract: (η2‐Tetrahydroborato)ruthenium(II) and ‐osmium(II) Complexes with Fluxional Structure.
Authors: WERNER H. , ESTERUELAS M. A. , MEYER U. , WRACKMEYER B. 
Published: May 2016

AbstractThe reactions of the hydridochloro complexes (I) with NaBH4 lead to chloride substitution and to the formation of the octahedral compounds (II) which possess a rigid structure in solution only at low temperature.
ChemInform Abstract: Novel, Definitive NMR Evidence for N(7), α‐PO4 Chelation of 6‐Oxopurine Nucleotide Monophosphates to Platinum Anticancer Drugs.
Authors: REILY M. D. , MARZILLI L. G. 
Published: May 2016

AbstractIt is found that one of the reaction products of "aquated" cis‐PtA2 (A = NH3, NH2CH3) with 5'‐GMP, 5'‐dGMP, 5'‐IMP, or 5'‐dIMP has spectral characteristics previously interpreted as evidence for dimers.
ChemInform Abstract: Creation of Contiguous Quaternary Centers by Way of (3,3) Sigmatropic Rearrangements: Synthesis of Trichodiene and Bazzanene.
Authors: GILBERT J. C. , KELLY T. A. 
Published: May 2016

AbstractThe allylic esters (II), obtained from the acid chloride (I), are subjected to Ireland modification of the Claisen rearrangement, yielding the esters (III) with two contiguous quaternary centers.
ChemInform Abstract: Pseudo‐Sugars. Part 16. Synthesis of Five Diastereoisomers of the Branched‐Chain Deoxyinositol, D,L‐1‐C‐Hydroxymethyl‐1,2,3,4,5‐cyclohexanepentol.
Authors: OGAWA S. , SHIBATA Y. 
Published: May 2016

Abstract(OGA‐ WA , S.; SHIBATA, Y.; Carbohydr.
ChemInform Abstract: Asymmetric Synthesis. Part 6. Practical Synthesis of (+)‐Solenopsin A.
Authors: GRIERSON D. S. , ROYER J. , GUERRIER L. , HUSSON H.‐P. 
Published: May 2016

AbstractMethylation and reductive decyanation of the optically active bicyclic synthon (I) yield (II) which is cleaved by trimethylsilyl cyanide (III) to give (IV).
ChemInform Abstract: Synthesis and Biological Activity of a Guanosine and 7‐Deazaadenosine Substituted Analogue of 2‐5A: p5′G2′p5′(c7A)2′p5′(c7A).
Authors: JAMOULLE J.‐C. , TORRENCE P. F. 
Published: May 2016

AbstractThe synthesis of the title compound (V), a guanosine and 7‐deazaadenosine‐substituted analogue of 2‐5A (Ia), is accomplished by lead ion‐catalyzed condensation of the dimer units (II) and (III) and subsequent enzymatic cleavage reaction of the produced tetramer (IV) followed by purification.
ChemInform Abstract: Ring‐Open Analogues of Adenine Nucleoside. Aminoacyl Derivatives of Cyclo‐ and Acyclo‐nucleosides.
Authors: HAKIMELAHI G. H. , ZARRINEHZAD M. , JARRAHPOUR A. A. , SHARGHI H. 
Published: May 2016

AbstractThe acyclic nucleoside analogue (V) is synthesized from the dichloropropanol (I) via the intermediates (II) and (IV).
ChemInform Abstract: Substance P Analogs Containing Homoglutamine at Position 5 and 6.
Authors: UCHIDA Y. , NISHIJIMA M. , MORO T. , SAKURA N. , HIROSE K. , KONTANI H. , HASHIMOTO T. 
Published: May 2016

AbstractThe six title analogs (Ib)‐(Id), (IIa)‐(IIc) of substance P (Ia) are prepared by the solid phase method using the novel amino acid derivative (III).
ChemInform Abstract: Synthesis and Biological Activities of D‐Homoglutamine Analogs of Substance P.
Authors: HASHIMOTO T. , UCHIDA Y. , NISHIJIMA M. , MORO T. , SAKURA N. , HIROSE K. 
Published: May 2016

AbstractThe six substance P (SP) analogs (I) and (II) substituted by D‐homoglutamine (D‐Hgn) at position 5 or/and 6 are prepared by the solid phase method.
ChemInform Abstract: Asymmetric Total Synthesis of 14(R),15(S)‐, 14(S),15(R)‐, 14(R),15(R)‐, and 14(S),15(S)‐Epoxyeicosatrienoic Acids.
Authors: ENNIS M. D. , BAZE M. E. 
Published: May 2016

AbstractThe epoxide (I) is converted to the 14(R),15(S)‐epoxyeicosatrienoic acid (III) via the dithianes (II).
ChemInform Abstract: Enantiospecific Total Synthesis of 8‐ and 12‐Hydroxyeicosatetraenoic Acid.
Authors: YADAGIRI P. , LUMIN S. , MOSSET P. , CAPDEVILA J. , FALCK J. R. 
Published: May 2016

AbstractThe epoxyaldehydes (I) rearrange in the presence of silica gel, forming the unsaturated hydroxy derivatives (II).
ChemInform Abstract: Synthetic Anthracyclinones. Part 32. Synthesis of 4‐Deoxyrhodomycinones with Incorporation of (S)‐Lactic Acid.
Authors: KROHN K. , MUELLER U. + 
Published: May 2016

AbstractOzonolysis of the chiral acetal (I) bearing the future hydroxy aldehyde function yields the aldehyde (II).
Blunted Cortisol Awakening Response and Poor Self‐Perceived Health in Informal Caregivers of People with Eating Disorders
Authors: Ruiz‐Robledillo Nicolás , Romero‐Martínez Ángel , Moya‐Albiol Luis 
Published: May 2016

AbstractCaring for offspring diagnosed with eating disorders (EDs) entails being under high chronic stress, with negative consequences for health. However, most previous research has only evaluated self‐report measures of health, biological markers being poorly studied. In this regard, the evaluation of the cortisol awakening response (CAR) could add significant information about the biological basis of health disturbances in this population. The main aim of the present study was to compare CAR and self‐reported health between informal caregivers (ICs) of people with EDs and non‐caregivers. Furthermore, we explored the effect of the nature of the diagnosis, comparing ICs of people with anorexia and bulimia nervosa. ICs had a blunted CAR, and more anxiety and insomnia, and social dysfunction, together with poorer perceived general health than non‐caregivers. ICs of people with anorexia nervosa had higher levels of morning cortisol and burden, and more social dysfunction and severe depression than those of people with bulimia nervosa. Our results demonstrate marked health problems in ICs of people with EDs, especially when the care recipient has anorexia nervosa. Copyright © 2016 John Wiley & Sons, Ltd and Eating Disorders Association.
Chironomid‐inferred summer temperatures for the Last Glacial–Interglacial Transition from a lake sediment sequence in Muir Park Reservoir, west‐central Scotland
Authors: Brooks Stephen J. , Davies Kimberley L. , Mather Karen A. , Matthews Ian P. , Lowe J. John 
Published: May 2016

ABSTRACTLake sediments spanning the Last Glacial–Interglacial Transition (LGIT: ca. 14.7 to 8 ka BP) from Muir Park Reservoir (MPR) in west‐central Scotland were analysed for chironomids. The site lies just outside the southern limit of a former glacier that advanced into the Loch Lomond Basin during the Loch Lomond (Younger Dryas) Stadial. Chironomid‐inferred mean July temperatures were derived using a modern Norwegian calibration dataset. Three tephra layers constrain the sequence chronologically. Inferred temperatures decline from a high value early in the Interstadial, punctuated by two cold oscillations, probably equivalent to GI‐1d and GI‐1b in the Greenland ice‐core record, and a warm oscillation (equivalent to GI‐1a) immediately before the severe cooling at the start of the Loch Lomond Stadial (GS‐1), when summer temperatures fell by about 5 °C below the Interstadial average. Summer temperatures fell by about 3 °C below the Interstadial average during GI‐1d, which is less severe than inferred from other chironomid records from eastern Scotland, and may reflect the influence of an oceanic–continental gradient. Cooling during GI‐1b was particularly strong at MPR when minimum temperatures were about the same as those reached during GI‐1d, unlike other sites investigated where GI‐1d is usually between 1 and 2 °C cooler than GI‐1b.
Phase Morphologies of Binary Polymer Blends Predicted by Systematically Coarse‐Grained Models
Authors: Wu Chaofu 
Published: May 2016

In this work, the combined iterative Boltzmann inversion/conditional reversible work scheme is extended with a little modifications to derive the systematically coarse‐grained (CG) potentials for simulating two typical atactic polymer blends composed of poly(methyl methacrylate) (PMMA) and poly(vinyl chloride) (PVC) or polystyrene (PS). Molecular dynamics simulations are extensively performed on the two blends with a wide formulation range. It is revealed by these simulations that, throughout the entire composition range, the PMMA/PVC blend is homogeneous whereas the PMMA/PS blend undergoes phase separation, which agrees well with the experimental observation that the former exhibits strong interactions that are absent in the latter. Depending upon the formulation, the immiscible PMMA/PS blend presents one single‐ or double‐continuous phase. It is further confirmed that intermolecular interactions play the key roles in forming the phase morphologies, which in turn can be inferred from only the three nonbonded CG potentials of one unlike pair and two like pairs.image
Numerical moisture simulation of redeveloped structures using active materials based on cement composite
Authors: Břenek A. , Václavík V. , Dvorský T. , Šimíček V. , Valíček J. , Kušnerová M. , Harničárová M. 
Published: May 2016

Signs of moisture in the connecting joints of window constructions represent a typical feature of contemporary modern civil engineering. These problems occur both in new buildings and in reconstructed historical buildings. They manifest themselves as wet spots or black mould on window reveals, corners and edges.This article describes a non‐destructive solution of these problems using a concrete real case in an existing building with long‐term signs of moisture in the window connecting joints. The elimination of this problem lies in the application of the developed calcium silicate material designed for moisture and thermal redevelopment of buildings. This article describes the properties of the newly developed material based on cement composite containing alumina silicate filler. The final material uses the same principles of moisture transport as the widely used autoclaved calcium silicate insulations. In comparison with these normally used materials, the developed material is unique by omitting hydrothermal curing in an autoclave. The new material, with a defined capillary structure, also utilizes waste heating plant fly ash, which improves the mixture rheology and decreases the amount of cement, thanks to its latent hydraulic properties. Materials with similar properties using waste raw material are used, for example, in the form of plasters [1–3]. The aim of this research was to develop a material belonging to the segment of the energy redevelopment of buildings, moisture redevelopment and interior insulation. Materials compliant with these segments must meet the requirements for a low value of diffusion resistance, high value of capillary activity and low value of thermal conductivity coefficient. The measured thermal and technical parameters of the developed material were transferred into the numerical Delphin software, where the moisture behaviour of the structural detail of the connecting joints of window construction was simulated. The developed recipes were further modified on the basis of these calculations, and boards with the best combination of thermal and technical variables were compared as well.