Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field
Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field
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DOI：
10.1021/jp991786u
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发表时间：
2000-03-23
影响因子：
3.3
通讯作者：
Sun, H
中科院分区：
文献类型：
--
作者：
Bunte, SW;Sun, H
为了利用原子模拟技术研究含能材料的力学和其他凝聚态性质，COMPASS力场已经扩展到包括高能硝基官能团。本文介绍了COMPASS法测定硝酸酯（-ONO2）的参数化和验证方法。该力场的函数形式为一致力场型。推导了非键参数，其中van der Waals （vdW）项为Lennard-Jones 9-6函数，静电相互作用为库仑项。为了验证该力场，对多种含硝酸酯官能团的分子进行了分子力学计算和分子动力学模拟。利用该力场计算得到的分子结构、振动频率、液体密度、汽化热、晶体结构、力学性能和晶格能的计算值与实验值非常吻合。
To investigate the mechanical and other condensed phase properties of energetic materials using atomistic simulation techniques, the COMPASS force field has been expanded to include high-energy nitro functional groups. In this paper, the parameterization and validation of COMPASS for nitrate esters (-ONO2) is presented. The functional forms of this force field are of the consistent force field type. The parameters were derived with an emphasis on the nonbonded parameters, which include a Lennard-Jones 9-6 function for the van der Waals (vdW) term and a Coulombic term for an electrostatic interaction. To validate the force field, molecular mechanics calculations and molecular dynamics simulations have been made on a variety of molecules containing the nitrate ester functionality. Excellent agreement has been obtained between the calculated and experimental values for molecular structures, vibrational frequencies, liquid densities, heats of vaporization, crystal structure, mechanical properties, and lattice energy using this force field.