用自动剪切速率采样增强NEMD以模拟粘度并校正模拟密度中的系统误差：应用于直链和轻支链烷烃
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
摘要：
我们进行分子动力学模拟模型密度作为温度的函数为74个烷烃与5至10个碳原子和非平衡分子动力学模拟在NVT系综模型运动粘度作为分子量，压力和温度的函数为10个直链烷烃。为了模拟密度，我们在NPT系综中进行模拟，然后应用校正因子以利用SciPCFF力场中的系统误差，并将结果与实验值进行比较，在25 $^{\circ}$ C和100 $^{\circ}$ C下获得平均绝对偏差3.4 g/l和7.2 g/l。我们开发了一个采样算法，自动选择良好的剪切速率在NVT合奏进行粘度模拟，并使用Carreau模型与加权最小二乘回归外推牛顿粘度。在实验密度下进行粘度模拟，并显示出与实验粘度的良好一致性，平均百分比偏差为-1%，平均绝对百分比偏差为5%。未来计划的研究和应用的抽样算法进行了概述。
英文摘要：
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.
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