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首页> 外文期刊>The Journal of Chemical Physics >A deterministic thermostat for controlling temperature using all degrees of freedom
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A deterministic thermostat for controlling temperature using all degrees of freedom

机译:确定性恒温器,可使用所有自由度控制温度

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We propose a new thermostat that uses all the phase space variables for controlling temperature and thus differs from the existing thermostats that control either the kinetic (e.g., Nose Hoover) or the configurational (e.g., Braga Travis) degrees of freedom. Our thermostat is a special case of the set of equations proposed by Kusnezov et al. [Ann. Phys. 204, 155 (1990)] and is derived using the extended system method.We show that it generates a canonical phase-space distribution. The performance of the thermostat is compared with those of Nose-Hoover kinetic thermostat and Braga-Travis configurational thermostat for a system (i) in thermal equilibrium, (ii) subjected to sudden temperature changes, and (iii) in steady state non-equilibrium under thermal conduction. We observe that all three thermostats perform similarly for systems in equilibrium. However, our thermostat performs the best in the thermal conduction problem by generating a consistent temperature profile across the conduction length.We expect this thermostat to be useful in other non-equilibrium scenarios as well.
机译:我们提出了一种新的恒温器,该恒温器使用所有相空间变量来控制温度,因此不同于控制动力学(例如,鼻胡佛)或构型(例如,Braga Travis)自由度的现有恒温器。我们的恒温器是Kusnezov等人提出的一组方程式的特例。 [安物理204,155(1990)],并使用扩展系统方法导出。我们证明了该算法可生成规范的相空间分布。将恒温器的性能与Nose-Hoover动力学恒温器和Braga-Travis配置恒温器的性能进行了比较(i)系统处于热平衡状态,(ii)经受突然的温度变化,并且(iii)处于稳态非平衡状态在热传导下。我们观察到,所有三个恒温器在平衡系统中的性能相似。但是,我们的恒温器会在整个传导长度上产生一致的温度曲线,从而在导热问题上表现最佳,我们希望该恒温器也可用于其他非平衡情况。

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