Titlebook: Atomistic Modeling of Physical Properties; Lucien Monnerie,U. W. Suter Book 1994 Springer-Verlag Berlin Heidelberg 1994 Atomistic Models.M

惡心

美麗的寫

PRISM theory of the structure, thermodynamics, and phase transitions of polymer liquids and alloys,f polymer crystallization based on a novel generalization of modern thermodynamic density functional methods is discussed. Numerical calculations for polyethylene and polytetrafluoroethylene are in good agreement with the experimental melting temperatures and liquid freezing densities. Generalizatio

ordain

Prediction of polymer crystal structures and properties,ed is quite limited; they are comprised only of the atom coordinates of the repeat unit and the unit cell parameters. Energy minimization serves to define the structure and often yields very useful results. Computer strategies can be designed to allow simultaneous optimization of the internal molecu

施魔法

Atomistic dynamics of macromolecular crystals,nformational defects can be created at temperatures as much as 100 K below the melting point of crystalline polyethylene and the concentration of the defects continues to increase (exponentially) with temperature, ultimately leading to a disordered crystal along the polymer chains (CONDIS crystal).

悲痛

上腭

MD simulation study of glass transition and short time dynamics in polymer liquids, approximation has been adopted. On stepwise cooling of the system under a constant pressure, the temperature coefficient of specific volume changes abruptly at a temperature mimicking the glass transition phenomenon observed in laboratory. The results of the simulation runs, lasting for the order o

N防腐劑

Effect of molecular structure on local chain dynamics: Analytical approaches and computational methtional isomeric state (DRIS) formalism which has been developed as the dynamic counterpart of the classical rotational isomeric state theory of chain statistics is recapitulated and compared with other analytical treatments of chain conformational dynamics. The DRIS model is based on the solution of

Euphonious

negligence

exceptional