chapter6(polymphyscourse)-資料下載頁
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【正文】 ed as a function of time, given initial assumptions about the distribution of energy in the system. (b) particle trajectories are developed by starting with the initial velocity and forces acting on each particle (atom or united atom), and propagating the system forward in very short time steps (corresponds to a numerical integration of the Newtonian equation of motion).Applications: simulation of such processes in polymeric materials as atomic diffusion, phase transformation, film formation, and surface defect == calculation of atomic structural factor, equation of state, elastic moduli, thermal expansion coefficient, heat capacity and enthalpy, etc.(4) Integrated Molecular Graphics Systems: Integrate the putational methods with graphical systems for entering the problems and dispaying and analyzing the results.Molecular Graphics Commercial software package: Cerius2 (MSI, now Accelrys)Examples of Molecular Modeling Simulation of Mechanical Properties: for simple oligomers, amorphous, crystalline and melted polymers, and ultimate properties such as negative Poisson ratios or auxeticity. Molecular Design of Organic Ferromagnetic polymersparamagnetic ferromagnetic (spin orientation) paramagnetic species diamagnetic species (χ= M/H 0) (χ= M/H 0) (χ: the ratio of the magnetization to the magnitude of the magnetic field).,CH C C = C = C C C C =4
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