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Clustering, Reorientation Dynamics, and Proton Transfer In Glassy Oligomeric Solids
imidazole proton transfer reorientation
2014/11/20
We have modelled structures and dynamics of hydrogen bond networks that form from imidazoles tethered to oligomeric aliphatic backbones in crystalline and glassy phases. We have studied the behavior o...
Abstract: The structure of spin and isospin is analyzed. Although both spin and isospin are related to the same SU(2) group, they represent different dynamical effects. The Wigner-Racah algebra is use...
氟化钾团簇的相变、成核和重结晶的分子动力学模拟（Molecular Dynamics Simulation of Phase Transition， Nucleation， Recrystalization of KF Clusters）
分子动力学模拟 相变 成核 重结晶 氟化钾团簇
2010/8/24
我们利用Born-Mayer-Huggins相互作用势函数对(KF)N(N=108，256，500和864)团簇进行了分子动力学(MD)模拟。为了避免周期性边界条件对相变、成核和重结晶的干扰作用，对体系采用了自由边界。基于MD模拟结果，对团簇的熔化温度、熔化焓、扩散系数、成核速率、固液界面自由能、临界核大小等进行了计算和讨论。在对(KF)864双晶团簇的热退火模拟中，观察到了固态的重结晶和晶粒的生...