论文标题
通过自动剪切速率采样来增强NEMD，以建模粘度并校正建模密度中的系统误差：应用于线性和轻型烷烃
Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modelling density: Application to linear and light branched alkanes
论文作者
论文摘要
我们对NVT集合中的5至10个碳原子的74个烷烃进行分子动力学模拟，以对74个烷烃进行模拟密度与温度的函数，并在NVT集合中进行非平衡分子动力学模拟，以模拟10个线性烷烃的运动粘度作为分子量，压力和温度的10线性烷烃的函数。为了建模密度，我们在应用校正因子之前在NPT集合中进行模拟，以利用SCIPCFF力场中的系统误差，并将结果与实验值进行比较，从而获得3.4G/L的平均绝对偏差为25 $^{\ circ} $ c，并在100 $^{\ circe a and Sample and samples and sample and samples and samples and samples and samples and samples and samples and samples and photers and samples and phemers上在NVT集合中执行粘度模拟，并使用具有加权最小二乘回归的Carreau模型来推断牛顿粘度。粘度模拟是在实验密度下进行的，并与实验粘度表现出了极好的一致性，平均偏差百分比为-1％，平均绝对百分比偏差为5％。概述了研究和应用抽样算法的未来计划。
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10 linear alkanes as a function of molecular weight, pressure, and temperature. To model density, we perform simulations in the NPT ensemble before applying correction factors to exploit the systematic error in the SciPCFF force field, and compare results to experimental values, obtaining an average absolute deviation of 3.4g/l at 25 $^{\circ}$ C and of 7.2g/l at 100 $^{\circ}$ C. We develop a sampling algorithm that automatically selects good shear rates at which to perform viscosity simulations in the NVT ensemble and use Carreau model with weighted least squares regression to extrapolate Newtonian viscosity. Viscosity simulations are performed at experimental densities and show an excellent agreement with experimental viscosities, with an average percent deviation of -1% and an average absolute percent deviation of 5%. Future plans to study and apply the sampling algorithm are outlined.
