【摘 要】
：
本文针对在生命和材料科学中有广泛应用、具有典型的pi-pi 相互作用的苯分子，构建并对比了两种适用于苯分子的粗粒化模型：不带电荷的三点模型和带电荷的四点模型。粗粒化粒子的质量通过转动惯量确定，电荷分布通过分子四极距确定；分子在模拟中用刚性结构，无分子内作用能；分子间作用力用LJ(12-6)和库仑势函数表达，而参数通过拟合径向分布函数、气液相平衡共存曲线和晶体的密度和升华焓确定。三点模型可以准确的描
【机 构】
：
上海交通大学化学化工学院,上海,200240
论文部分内容阅读
本文针对在生命和材料科学中有广泛应用、具有典型的pi-pi 相互作用的苯分子，构建并对比了两种适用于苯分子的粗粒化模型：不带电荷的三点模型和带电荷的四点模型。粗粒化粒子的质量通过转动惯量确定，电荷分布通过分子四极距确定；分子在模拟中用刚性结构，无分子内作用能；分子间作用力用LJ(12-6)和库仑势函数表达，而参数通过拟合径向分布函数、气液相平衡共存曲线和晶体的密度和升华焓确定。三点模型可以准确的描述苯的气液相平衡共存曲线、密度-温度变化曲线以及表面张力-温度变化曲线，但无法预测晶体苯的结构。带电荷的四点模型不仅可以描述气、液性质也可以描述晶体性质；得到的晶胞参数、密度、升华焓和压缩系数等性质和实验值吻合。由于涉及电荷计算，四点模型比三点模型计算量更大，效率较低。
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