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Computational & theoretical polymer science

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1.Particle scattering form factors of chemical and conformational triblock copolymers

机译：化学和构象三嵌段共聚物的颗粒散射形状因子
- 作者：W. Burchard;H. J. Vogel
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- cellulose;
- conformational triblock copolymers;
- scattering;
- mean field approach;
2.Molecular dynamics simulations of hydrophobic and amphiphatic proteins interacting with a lipid bilayer membrane

机译：疏水和两亲性蛋白质与脂质双层膜相互作用的分子动力学模拟
- 作者：J. -H. Lin;A. Baumgaertner
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- Molecular dynamics simulation;
- hydrophobicity;
- membrane;
- proteins;
3.Modeling of the phase equilibria of polyisobutylene in diisobutylketone with molecular mechanics

机译：分子力学模拟聚异丁烯在二异丁酮中的相平衡
- 作者：S. O. Jonsdottir;W. J. Welsh
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- theory;
- computer simulation;
- molecular interactions;
- liquid-liquid equilibria;
- solvent activities;
- polymer solutions;
- diisobutylketone;
- 2;
- 2;
- 4-trimethylpentane;
- polyisobutylene;
4.Micellization and relaxation kinetics of diblock copolymers in dilute solution based on A-W theory: I. Description of a model for core-corona type micelles

机译：基于A-W理论的双嵌段共聚物在稀溶液中的胶束化和弛豫动力学：I.芯电晕型胶束模型的描述
- 作者：T. Nose;K. Iyama
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- micellization kinetics;
- block copolymers;
- solution;
5.New approach for the generation of initial configurations suitable for molecular dynamics studies of glassy polymers

机译：生成适合玻璃态聚合物分子动力学研究的初始构型的新方法
- 作者：T. M. Madkour;O. I. Mohammed;A. H. Ebaid
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
6.Molecular dynamics simulation of local motion of polystyrene chain end-comparison with the fluorescence depolarization study

机译：分子动力学模拟聚苯乙烯链末端的局部运动与荧光去极化研究
- 作者：J. Horinaka;S. Ito;M. Yamamoto;T. Matsuda
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
7.Micelle formation in triblock copolymer solutions

机译：三嵌段共聚物溶液中胶束的形成
- 作者：M. Monzen;T. Kawakatsu;M. Doi;R. Hasegawa
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- tirblock copolymer;
- critical micelle concentration;
- polydispersity;
8.Intramolecular and intermolecular association in thermoreversible gelation of hydrophobically modified associating polymers

机译：疏水改性缔合聚合物的热可逆凝胶化中的分子内和分子间缔合
- 作者：F. Tanaka;T. Koga
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- associating polymers;
- thermoreversible gelation;
- flower micelles;
- bridge chains;
- junction multiplicity;
- loop entropy;
9.Molecular simulation of an amorphous poly(methyl methacrylate)-poly(tetrafluoroethylene) interface

机译：非晶态聚（甲基丙烯酸甲酯）-聚（四氟乙烯）界面的分子模拟
- 作者：O. Okada;K. Oka;S. Kuwajima;S. Toyoda;K. Tanabe
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- polymer interface;
- molecular dynamics simulation;
- poly(methyl methacrylate);
- poly(tetrafluoroethylene);
10.Application of the sCPA equation of state for polymer solutions

机译：sCPA状态方程在聚合物溶液中的应用
- 作者：G. K. Kontogeorgis;I. V. Yakoumis;P. M. Vlamos
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第6期
- hydrogen bonding;
- water-soluble polymers;
- polymer solutions and blends;
- phase equilibria/thermodynamics;
11.Computer simulation of structural changes in the ferroelectric phase transition of vinylidene fluoride-trifluoroethylene copolymers

机译：偏二氟乙烯-三氟乙烯共聚物的铁电相变结构变化的计算机模拟
- 作者：Y. Abe;K. Tashiro;M. Kobayashi
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
12.Integral equation theory for the surface segregation from blends of linear and star polymers

机译：线性和星形聚合物共混物表面偏析的积分方程理论
- 作者：A. Yethiraj
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- star polymers;
- surface segregation;
- blends;
13.Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimides

机译：小分子在致密无定形聚硅氧烷和聚酰亚胺中扩散和溶解的分子模拟
- 作者：D. Hofmann;L. Fritz;J. Ulbrich;D. Paul
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第5期
- molecular-dynamics simulation;
- diffusivity;
- solubility;
- polymers;
14.Cyclization in reversible and irreversible step-growth polymerizations

机译：可逆和不可逆逐步增长聚合中的环化
- 作者：B. E. Eichinger
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- cyclization;
- Jacobson-Stockmayer ring-chain equilibrium theory;
- polymerization;
15.Conformational statistics of polymer chains in the interphase of semi-crystalline polymers

机译：半结晶聚合物相间聚合物链的构象统计
- 作者：S. Balijepalli;G. C. Rutledge
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- Monte Carlo simulation;
- semi-crystalline polymer;
- interphases;
- fold surface;
- Gaussian chain model;
16.Monte Carlo simulation of polarization reversal of ferroelectric polymer polyvinylidene fluoride

机译：铁电聚合物聚偏二氟乙烯极化反转的蒙特卡罗模拟
- 作者：T. Koda;K. Shibasaki;S. Ikeda
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- polyvinylidene fluoride;
- Monte Carlo;
- dipole interaction;
17.The application of reverse Monte Carlo modelling to a polymeric melt

机译：反向蒙特卡洛模型在聚合物熔体中的应用
- 作者：J. Swenson;P. Carlsson;L. Borjesson;L. M. Torell;R. L. McGreevy;W. S. Howells
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第6期
- reverse Monte Carlo modelling;
- poly(propylene oxide);
- polymeric melts;
- neutron diffraction;
18.Processes of drug transfer with three different polymeric systems with transdermal drug delivery

机译：三种不同的聚合物系统与透皮给药的药物转移过程
- 作者：E. M. Ouriemchi;J. M. Vergnaud
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第5期
- transdermal therapeutic system;
- polymer;
- diffusion;
- convection;
- modeling;
19.Ab initio study of the reactivity and plausible polymerization process of a labdatriene monomer

机译：从头开始研究拉巴三烯单体的反应性和合理的聚合过程
- 作者：J. Robles;A. Martinez-Richa;M. Villanueva
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第6期
- density functional theory reactivity indices;
- ab initio calculations;
- amber formation;
20.Evaluation of self-affine surfaces and their implication for frictional dynamics as illustrated with a Rouse material

机译：用Rouse材料说明自仿射曲面的评估及其对摩擦动力学的影响
- 作者：G. Heinrich;M. Kluppel;T. A. Vilgis
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- elastomers;
- rubber friction;
- self-affine surfaces;
- rubber-glass transition;
- rouse model;
21.Microstructure of 2, 3 erythro di-isotactic polynorbornene from atomistic simulation

机译：原子模拟的2，3赤型二等规聚降冰片烯的微观结构
- 作者：S. Ahmed;P. J. Ludovice;P. Kohl
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- polynorbornene;
- atomistic simulation;
- rotational isomeric states;
22.Monte-Carlo simulation of free-radical decay as a probe of local and collective dynamics in polymer molecules

机译：自由基衰变的蒙特卡洛模拟，作为聚合物分子局部和集体动力学的探针
- 作者：I. Koren;J. Tino;J. Urban
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第6期
- Monte-Carlo simulations;
- free radicals;
- polymer;
23.On the dynamics of stiff polymers in a melt

机译：关于熔体中刚性聚合物的动力学
- 作者：T. Pakula;K. Harre
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- cooperative motion algorithm;
- stiff polymers;
- nonordered melts;
24.Effect of the nature of the polymer and of the process of drug release (diffusion or erosion) for oral dosage forms

机译：口服剂型的聚合物性质和药物释放过程（扩散或侵蚀）的影响
- 作者：A. Ainaoui;J. M. Vergnaud
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第5期
- polymer;
- oral dosage form;
- diffusion;
- erosion;
- shape;
- drug delivery;
- controlled release;
25.Monte Carlo analysis of the osmotic pressure of athermal polymer solutions in dilute and semi-dilute regimes

机译：稀释和半稀释条件下非热聚合物溶液渗透压的蒙特卡洛分析
- 作者：K. Shida;K. Ohno;M. Kimura;Y. Kawazoe
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第4期
- athermal polymer solutions;
- dilute regimes;
- semi-dilute regimes;
26.Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate)

机译：取向聚对苯二甲酸乙二醇酯机械性能的第一性原理建模
- 作者：J. Zhou;T. M. Nicholson;G. R. Davies;I. M. Ward
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- first-principles modelling;
- elastic constants;
- energy minimisation;
- poly(ethylene terephthalate);
27.Determination of the pyrolytic degradation kinetics of virgin-PVC and PVC-waste by analytical and computational methods

机译：通过分析和计算方法测定原生PVC和PVC废料的热解动力学
- 作者：M. J. P. Slapak;J. M. N. van Kasteren;A. A. H. Drinkenburg
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第6期
- degradation kinetics;
- virgin-PVC;
- PVC-waste;
- thermogravimetric analysis (TGA);
28.Homeotropic and planar structures in liquid-crystalline polymer brushes

机译：液晶聚合物刷中的垂直和平面结构
- 作者：T. M. Birshtein;V. M. Amoskov
- 期刊名称：《Computational & theoretical polymer science》 | 2000年第2期
- polymer brushes;
- mesogenic groups;
- homeotropic state;
29.Spanning-tree models for A_f homopolymerizations with intramolecular reactions

机译：分子内反应的A_f均聚的生成树模型
- 作者：C. Sarmoria;D. R. Miller
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- homopolymerization;
- intramolecular;
- mathematical model;
- spanning tree;
30.Derivation of continuous molecular weight distributions from the generating function

机译：从生成函数推导连续分子量分布
- 作者：K. S. Whiteley;A. Garriga
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- molecular weight distribution;
- Laplace Transform;
- gel permeation chromatography;
31.Bush region in the propagation of electrical degradation in polymers

机译：布什区中聚合物电降解的传播
- 作者：O. P. Poznansky
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- polymer;
- polyethylene;
- electrical tree propagation;
32.Simulation of the glass transition and physical ageing

机译：模拟玻璃化转变和物理老化
- 作者：M. J. Jenkins;J. N. Hay
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- physical ageing;
- glass transition;
- simulation;
33.Internal coordinate phase space analysis of macromolecular systems

机译：大分子系统的内部坐标相空间分析
- 作者：A. K. Mazur;B. G. Sumpter;D. W. Noid
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- phase space analysis;
- macromolecular systems;
- molecular dynamics;
34.Monte Carlo simulation of density dependence of molecular motion and radical decay in solid polymers

机译：固体聚合物中分子运动与自由基衰变的密度依赖性的蒙特卡罗模拟
- 作者：I. Koren;J. Tino
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- electron paramagnetic resonance;
- Monte Carlo simulation;
- solid polymers;
- free radical decay;
35.Modelling the molecular weight distribution in terpolymerization systems with donor-acceptor complexes

机译：用供体-受体配合物模拟三聚体系中的分子量分布
- 作者：P. Rivero;E. Etchechury
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- kinetics;
- terpolymerization;
- molecular weight distribution;
- complex participation model;
36.Analysis of eigenvalues and eigenvectors of polymer particles: random normal modes

机译：聚合物颗粒特征值和特征向量的分析：随机法线模式
- 作者：K. Fukui;B. G. Sumpter;D. W. Noid;C. Yang;R. E. Tuzun
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- Poisson behavior;
- Wigner distribution;
- Stewart's perturbation theory;
37.Conformational statistics of macromolecules using generalized convolution

机译：使用广义卷积的大分子构象统计
- 作者：G. S. Chirikjian
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- macromolecule;
- conformation;
- ensemble;
- convolution;
- rigid-body motion;
- probability density function;
38.Self-assembled structures of block copolymers in selective solvents reproduced by lattice Monte Carlo simulation

机译：格子蒙特卡罗模拟法再现选择性溶剂中嵌段共聚物的自组装结构
- 作者：J. Ding;T. J. Carver;A. H. Windle
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- lattice model;
- Monte Carlo simulation;
- polymer;
- block copolymer;
39.Hydrogen abstraction from copolymers of fluorinated olefins and allyl or vinyl ethers by hydroxyl radicals: a computational quantum semi-empirical study

机译：通过羟基自由基从氟化烯烃与烯丙基或乙烯基醚的共聚物中提取氢：计算量子半实证研究
- 作者：F. Posada;P. Malfreyt;J.-L. Gardette
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- hydrogen abstraction;
- fluorinated olefins;
- hydroxyl radical;
40.Molecular simulation and experimental characterisation of monotropic and enantiotropic polymers containing azobenzene and diphenyl mesogens

机译：含偶氮苯和二苯基液晶元的单向性和对映性聚合物的分子模拟和实验表征
- 作者：D. Pavel;J. Ball;S. Bhattacharya;R. Shanks;N. Hurduc;O. Catanescu
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- liquid crystalline polymers;
- order parameter;
- molecular dynamics simulation;
41.The conformational structures of defect-containing chains in the crystalline regions of isotactic polypropylene

机译：全同立构聚丙烯晶体区域中含缺陷链的构象结构
- 作者：M. R. Nyden;D. L. Vanderhart;R. G. Alamo
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- isotactic;
- polypropylene;
- ~(13)C NMR;
- solid state defects;
- stereo;
- regio;
- partioning;
- assignments;
- simulated annealing;
- quantum mechanical calculations;
42.Conformational properties of the bisphenol-A polycarbonate using the RMMC method

机译：使用RMMC方法的双酚A聚碳酸酯的构象性质
- 作者：Sukmin Lee;Ho Young Jeong;Hosull Lee
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- polycarbonate;
- pcff forcefield;
- RMMC method;
- conformational property;
43.Computational annealing of simulated unimodal and bimodal networks

机译：模拟单峰和双峰网络的计算退火
- 作者：P. R. von Lockette;E. M. Arruda
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- elastomer;
- gelation;
- crosslinking simulation;
- computational annealing;
- polydimethylsiloxane;
44.Assessment of two methods for application in the prediction of the infrared spectra of polymers

机译：评估两种用于预测聚合物红外光谱的方法
- 作者：D. A. Tilbrook;B. J. Howlin;I. Hamerton
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- infrared spectra;
- polymeric resins;
- simulation methods;
45.Phase separation and gelation of polymer-dispersed liquid crystals

机译：聚合物分散液晶的相分离和凝胶化
- 作者：H. Nakazawa;S. Fujinami;M. Motoyama;T. Ohta;T. Araki;H. Tanaka;T. Fujisawa;H. Nakada;M. Hayashi;M. Aizawa
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- polymer-dispersed liquid crystal;
- polymerization;
- phase separation;
- viscoelastic effect;
- gelation;
46.Monte Carlo simulation of polymer welding

机译：聚合物焊接的蒙特卡洛模拟
- 作者：K. R. Haire;A. H. Windle
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- Monte Carlo modelling;
- polymer welding;
- reptation theory;
47.The dimensions of a polymer chain at the coil-to-globule transition

机译：线圈到球过渡处聚合物链的尺寸
- 作者：P. Romiszowski;A. Sikorski
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- Monte Carlo simulation;
- lattice models;
- star-branched polymers;
- coil-to-globule transition;
48.Molecular dynamics calculation to clarify the relationship between structure and mechanical properties of polymer crystals: the case of orthorhombic polyethylene

机译：分子动力学计算以阐明聚合物晶体的结构与机械性能之间的关系：正交晶聚乙烯的情况
- 作者：K. Tashiro
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
- molecular dynamics;
- polyethylene;
- crystal structure;
- molecular motion;
- Young's modulus;
- potential functions;
49.Prediction of the swelling behaviour of amphiphilic hydrogels and the determination of average molecular weight between cross-links

机译：两亲水凝胶的溶胀行为预测和交联之间平均分子量的测定
- 作者：M. Sen;O. Guven
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- amphiphilic hydrogels;
- swelling;
- molecular weight between cross-links;
50.Simulations of liquid crystals in Poiseuille flow

机译：Poiseuille流中液晶的模拟
- 作者：C. Denniston;E. Orlandini;J. M. Yeomans
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
51.Hydrogen abstraction from poly(propylene) and poly(propylene oxide) by hydroxyl radicals: a computational quantum semi-empirical study

机译：氢氧根从聚丙稀和环氧丙烷中提取氢的计算量子半实证研究
- 作者：F. Posada;P. Malfreyt;J.-L. Gardette
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- hydrogen abstraction;
- hydroxyl radicals;
- quantum semi-empirical methods;
52.Atomistic simulation of the glass transition of di-substituted polysilanes

机译：二取代聚硅烷的玻璃化转变的原子模拟
- 作者：J. R. Fried;B. Li
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- polysilane;
- polysilylene;
- glass transition temperature;
- COMPASS force field;
- pressure;
- vectorial autocorrelation function;
53.Monte Carlo simulations on reinforcement of an elastomer by oriented prolate particles

机译：定向扁长颗粒增强弹性体的蒙特卡洛模拟
- 作者：M. A. Sharaf;A. Kloczkowski;J. E. Mark
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
54.Photoinitiated bulk polymerization of furfuryl methacrylate. Stochastic simulation results using the new model CORUB

机译：甲基丙烯酸糠酯的光引发本体聚合。使用新模型CORUB的随机模拟结果
- 作者：J. A. Corzo E.;N. Davidenko;R. Alvarez
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- stochastic modelling;
- Monte Carlo method;
- photopolymerization;
55.A Monte Carlo lattice model for chain diffusion in dense polymer systems and its interlocking with molecular dynamics simulation

机译：致密聚合物体系中链扩散的蒙特卡洛晶格模型及其与分子动力学模拟的互锁
- 作者：K. R. Haire;T. J. Carver;A. H. Windle
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- Monte Carlo lattice model;
- molecular dynamics;
- polyethylene;
56.Group contribution analysis applied to the Havriliak-Negami model for polyurethanes

机译：群贡献分析应用于聚氨酯的Havriliak-Negami模型
- 作者：W. M. Davis;J. P. Szabo
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- group contribution analysis;
- complex modulus;
- Havriliak-Negami model;
- viscoelasticity;
57.Computational simulation of polymerization-induced phase separation under a temperature gradient

机译：温度梯度下聚合引发相分离的计算模拟
- 作者：J. Oh;A. D. Rey
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- polymerization-induced phase separation;
- temperature gradient;
- non-uniform structure;
58.A theory of swollen hollow micelles of diblock copolymers in selective solvents

机译：二嵌段共聚物在选择性溶剂中溶胀的空心胶束的理论
- 作者：T. Nose;N. Numasawa
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- micelles;
- solution;
- swollen core;
- block copolymers;
- anomalous micellization;
59.Large scale molecular dynamics simulations of a 4-n-pentyl-4'-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet

机译：大量和液滴形式的4-n-戊基-4'-氰基联苯（5CB）液晶模型的大规模分子动力学模拟
- 作者：Zhiqiang Wang;James A. Lupo;Soumya Patnaik;Ruth Pachter
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
- large scale molecular dynamics;
- 5CB;
- liquid crystal droplet;
- orientational order;
- fast multipole method;
- CHARMM;
60.3D finite element modeling of mechanical response in nacre-based hybrid nanocomposites

机译：珍珠质杂化纳米复合材料力学响应的3D有限元建模
- 作者：D. R. Katti;K. S. Katti;J. M. Sopp;M. Sarikaya
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
- finite element analysis;
- nacre;
- nanoindentation;
- biomimetics;
- mechanical response;
61.Simulation of the specific interactions between polyamide-6 and a thermoplastic polyurethane

机译：模拟聚酰胺6和热塑性聚氨酯之间的特定相互作用
- 作者：A. Genovese;R. A. Shanks
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- molecular modelling;
- simulation;
- specific interaction;
- hydrogen bonding;
- polyamide;
- polyurethane;
62.Multiscale modeling and simulation methods with applications to dendritic polymers

机译：多尺度建模和仿真方法及其在树枝状聚合物中的应用
- 作者：Tahir Cagin;Guofeng Wang;Ryan Martin;Georgios Zamanakos;Nagarajan Vaidehi;Daniel T. Mainz;William A. Goddard III
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
- dendrimers;
- topology;
- polymers;
63.Solubility of water in polymers—atomistic simulations

机译：水在聚合物中的溶解度—原子模拟
- 作者：B. Nick;U. W. Suter
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- sorption Widom's particle-insertion method;
- polyamides;
64.A combined ab initio and semi-empirical study on the theoretical vibrational spectra and physical properties of polypyrrole

机译：聚吡咯的理论振动光谱和物理性质的从头算和半实证研究
- 作者：I. Rabias;B. J. Howlin
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第3期
- polypyrrole;
- molecular modelling;
65.Drawing of annular liquid jets at low Reynolds numbers

机译：以低雷诺数绘制环形液体射流
- 作者：J. I. Ramos
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- perturbation methods;
- annular jets;
- isothermal;
- newtonian;
- linear stability;
- nonlinear dynamics;
- chaos;
66.Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

机译：有机材料：聚合物和生物聚合物的多尺度建模和仿真策略
- 作者：William A. Goddard III;Tahir Cagin;Mario Blanco;Nagarajan Vaidehi;Siddharth Dasgupta;Wely Floriano;Michael Belmares;Jeremy Kua;Georgios Zamanakos;Seichi Kashihara;Mihail Iotov;Guanghua Gao
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第5期
- quantum mechanics;
- force field;
- molecular dynamics;
67.A Monte Carlo simulation of grafted poly(ethylene oxide) chains

机译：接枝聚环氧乙烷链的蒙特卡洛模拟
- 作者：Tonglei Li;Kinam Park
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- poly(ethylene oxide);
- poly(ethylene glycol);
- Monte Carlo simulation;
- scaling;
- surface grafting;
- computer simulation;
- solvent quality;
68.Effect of hydrogen bonds on the amorphous phase of a polymer as determined by atomistic molecular modelling

机译：氢键对聚合物非晶态的影响，通过原子分子模型确定
- 作者：P. Gestoso;J. Brisson
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第4期
- atomistic simulation;
- poly(vinyl phenol);
- hydrogen bonding;
69.Simulation of the random scission of C-C bonds in the initial stage of the thermal degradation of polyethylene

机译：聚乙烯热降解初期C-C键随机断裂的模拟
- 作者：P. Doruker;Y. Wang;W. L. Mattice
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- random scission;
- thermal degradation;
- polyethylene;
70.Study on structure formation of short polyethylene chains via dynamic Monte Carlo simulation

机译：通过动态蒙特卡洛模拟研究聚乙烯短链的结构形成
- 作者：Guoqiang Xu;Wayne L. Mattice
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
71.The role of adsorption of aniline trimers on the corrosion inhibition process: a ZINDO/1 study

机译：苯胺三聚体的吸附在缓蚀过程中的作用：ZINDO / 1研究
- 作者：L. T. Sein Jr.;Yen Wei;S. A. Jansen
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第2期
- aniline trimers;
- polyaniline;
- ZINDO/1;
72.A transport model for swelling of polyelectrolyte gels in simple and complex geometries

机译：用于简单和复杂几何形状的聚电解质凝胶溶胀的运输模型
- 作者：E. C. Achilleos;K. N. Christodoulou;I. G. Kevrekidis
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- polyelectrolyte;
- swelling;
- gel;
- transport;
73.Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation: explicit atom model versus rigid CH_2 and CHCl groups model

机译：从分子动力学模拟看聚氯乙烯的玻璃化转变温度：显式原子模型与刚性CH_2和CHCl基团模型
- 作者：B. F. Abu-Sharkh
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第1期
- glass transition;
- molecular dynamics simulation;
- poly(vinylchloride);
- pressure-volume-temperature behavior;
74.Monte Carlo simulations of the spatial structure of end-linked bimodal polymer networks: part II

机译：末端连接的双峰聚合物网络空间结构的蒙特卡洛模拟：第二部分
- 作者：W. Michalke;S. Kreitmeier;M. Lang;A. Buchner;D. Goritz
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- bimodal networks;
- Gaussian distribution;
- Monte Carlo simulation;
75.New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis

机译：新的力场参数可用于s-三嗪和含氰尿酸酯的系统的分子模拟。 1 —派生与分子结构简介
- 作者：R. D. Allington;D. Attwood;I. Hamerton;J. N. Hay;B. J. Howlin
- 期刊名称：《Computational & theoretical polymer science》 | 2001年第6期
- triazine;
- cyanurate;
- cyanate ester;
- molecular modelling;

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