CAJ | 학술논문

给出了在分子动力学模拟基础上Fumi-Tosi势离子液体的正则模式分析方法,用Fumi-Tosi势(包括长程势)代替Lennard-Jones势,并且用等效Coulomb势处理长程Coulomb作用.讨论了Hessian矩阵元的计算方法和Hessian矩阵特征值的计算方法.计算实践表明,取用余误差函数形式的等效库仑势,可以合理地得到Hessian矩阵和态密度.液态RbCl中构型平均态密度的数值结果表明,液态RbCl的态密度表现出与Lennard-Jones液体的态密度相仿的特点.
급출료재분자동역학모의기출상Fumi-Tosi세리자액체적정칙모식분석방법,용Fumi-Tosi세(포괄장정세)대체Lennard-Jones세,병차용등효Coulomb세처리장정Coulomb작용.토론료Hessian구진원적계산방법화Hessian구진특정치적계산방법.계산실천표명,취용여오차함수형식적등효고륜세,가이합리지득도Hessian구진화태밀도.액태RbCl중구형평균태밀도적수치결과표명,액태RbCl적태밀도표현출여Lennard-Jones액체적태밀도상방적특점.
This paper presents the normal-mode analytical approach of Fumi-Tosi ionic liquid based on molecular dynamics simulation. We replace the Lennard-Jones potential with the Fumi-Tosi potential (including the long-range potential) and handle the long-range Coulomb interaction using the equivalent Coulomb potential. The computation methods of the elements of Hessian matrix and the eigenvalues of Hessian matrix are discussed. It is shown that the Hessian matrix and the density of states can be obtained reasonably using the equivalent Coulomb potential in the form of the complementary error function. The numerical results of the configuration-averaged densities of states in liquid RbCl show that they have similar characteristics to those in Lennard-Jones liquids.