Addressing the temperature transferability of structure based coarse graining models.
Addressing the temperature transferability of structure based coarse graining models.
复制标题
解决基于粗粒化模型的结构的温度可传递性。
DOI：
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发表时间：
2018
期刊：
影响因子：
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通讯作者：
N. V. D. van der Vegt
中科院分区：
文献类型：
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作者：
D. Rosenberger;N. V. D. van der Vegt
系统导出的分子液体粗粒度（CG）模型不能固有地保证可转移到与其参考点不同的状态点，特别是当基于基于结构的CG方法（如逆蒙特卡罗（IMC））时。在过去的几年中，为提高这些模型的可转移性所做的一些努力集中在包括热力学约束或多态参数化的应用上。Das and Andersen (DA) [Das et .， J. Chem.]理论物理。中文信息学报，2010,32(2):164106。提出了一个不同的安萨茨。他们推导出一个修正项，加入到系统的哈密顿量中，以再现参考系统在CG分辨率下的虚拟压力和体积波动，而不需要进一步调整有效对势。在此，我们讨论了在Dunn和Noid （DN）提出的DA方法优化之后，使用IMC模型实现选定烷烃温度可转移性的可能性[Dunn et al.， J. Chem]。理论物理。[j]., 2015, 143, 243148。研究了一种利用线性插值确定不同状态点DN校正项的新方法。
Systematically derived coarse grained (CG) models for molecular liquids do not inherently guarantee transferability to a state point different from its reference, especially when derived on the basis of structure based CG methods like Inverse Monte Carlo (IMC). Several efforts made in the past years to improve the transferability of these models focused on including thermodynamic constraints or on the application of multistate parametrization. Das and Andersen (DA) [Das et al., J. Chem. Phys., 2010, 132, 164106.] proposed a different Ansatz. They derived a correction term added to the system's Hamiltonian to reproduce the virial pressure and the volume fluctuations of the reference system in the CG resolution which does not require further adjustment of the effective pair potential. Herein, we discuss the possibility to achieve temperature transferability with IMC models for selected alkanes following the optimization of the DA approach as proposed by Dunn and Noid (DN) [Dunn et al., J. Chem. Phys., 2015, 143, 243148.]. The work focuses on a novel approach to determine the DN correction term for different state points by linear interpolation.
DOI：
10.1140/epjst/e2015-02407-x
发表时间：
2015-06
期刊：
The European Physical Journal Special Topics
影响因子：
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作者：
M. Guenza
通讯作者：
M. Guenza