滞后二聚体分子平衡性质的二体势MD模拟
Equilibrium properties of a hysteresis dimer molecule from MD simulations using two-body potentials
摘要：
最近的实验表明，在分子水平上可以表现出电磁滞后行为，利用分子动力学模拟方法，采用二体势和开关来形成和断开键，以确定化学反应途径是否也可能表现出类似的行为，同时保持传统的化学反应结果.各种常见的结晶和动力学性质的结果，没有不寻常的热力学观察。一个潜在的开关技术规避了计算机密集的三体计算，这使得该模型特别适合于在平衡和非平衡态的数值研究的问题。一个新的算法的能量守恒和动量。确定了分子的标准自由能、焓和熵、活度系数比、平衡常数和许多能量分布函数，并与Maxwell分布函数进行了比较。这些结果不支持最近的MNET理论，也不支持局部平衡原则作为基本原则。对于一阶弛豫过程，提出了一个非余弦依赖的转动变量。对时间可逆性概念提出了修正意见。
英文摘要：
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction pathways might also exhibit analogous behavior whilst preserving conventional thermodynamical outcomes. The results of various common thermodynamical and kinetic properties are presented, where no unusual thermodynamics is observed. A potential switching technique circumvents the problem of computer intensive three-body calculations which makes this model particularly suitable for numerical investigations in both equilibrium and nonequilibrium states . A new algorithm for the conservation of energy and momentum is incorporated. The thermodynamical parameters determined include the standard free energy, enthalpy and entropy, the activity coefficient ratios, the equilibrium constant and the many energy distribution functions of the molecule, all of which are compared to the Maxwell distribution function. The results do not support recent MNET theories nor the principle of local equilibrium as fundamental principles. A non-cosine dependent rotational variable is suggested for first order relaxation processes. A revision of time reversibility concepts is suggested.
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