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首页> 外文期刊>The Journal of Chemical Physics >MOLECULAR DYNAMICS STUDY OF THE THERMODYNAMIC AND STRUCTURAL PROPERTIES OF METHANOL AND POLARIZABLE NON-POLARIZABLE CARBON TETRACHLORIDE MIXTURES
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MOLECULAR DYNAMICS STUDY OF THE THERMODYNAMIC AND STRUCTURAL PROPERTIES OF METHANOL AND POLARIZABLE NON-POLARIZABLE CARBON TETRACHLORIDE MIXTURES

机译：甲醇和可极化的非极化碳四氯化物混合物的热力学和结构性质的分子动力学研究

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Molecular dynamics simulations have been performed for methanol/carbon tetrachloride mixtures over the whole composition range at 323 K and zero pressure, The OPLS (optimized potentials for liquid simulation) potential energy parameters by Jorgensen were used to model the methanol potential. Both a non-polarizable carbon tetrachloride model taken from McDonald, Bounds, and Klein [Mel. Phys, 45, 521 (1982)] as well as a polarizable model were used. The latter model was devised by combining the model of McDonald, Bounds, and Klein with the atomic polarizabilities proposed by Applequist, Carl, and Fung [J. Am. Chem. Sec. 94, 2952 (1972)], We show that the role of the methanol-carbon tetrachloride interactions are very important in discussing the thermodynamic mixing properties, In order to reproduce the asymmetric behavior of the excess enthalpies with respect to composition it is necessary to include the non-additive polarization interaction. The structure and especially hydrogen bonding properties are discussed, Radial distribution functions show a strong tendency of methanol to preserve the local order similar to the one in the pure fluid. The deviations from random mixing are more pronounced at the lower mole fractions. This is explained by a frustration model. At low methanol concentrations the molecules get more freedom to align themselves in energetically favorable (hydrogen bonded) configurations. Throughout the composition range, the majority of the methanol molecules,is found to be engaged in two hydrogen bond, As in the pure fluid, this leads tc, the pattern of hydrogen bended winding chains. Upon dilution the degree of cross-linking between the chains diminishes whereas the free monomer fraction rises. Furthermore a significant number of the remaining chains close to form. cyclic polymers. (C) 1996 American Institute of Physics. [References: 32]
机译：在323 K和零压力下，对整个组成范围内的甲醇/四氯化碳混合物进行了分子动力学模拟。Jorgensen使用OPLS（液体模拟的最佳电势）势能参数对甲醇电势进行建模。两种不可极化的四氯化碳模型均取自McDonald，Bounds和Klein [Mel。 Phys，45，521（1982）]以及可极化模型。后者的模型是通过将McDonald，Bounds和Klein的模型与Applequist，Carl和Fung提出的原子极化率相结合而设计的。上午。化学秒94，2952（1972）]，我们证明了甲醇-四氯化碳相互作用的作用在讨论热力学混合特性中非常重要。为了重现过量焓相对于组成的不对称行为，必须包括非加性极化相互作用。讨论了结构，尤其是氢键的性质，径向分布函数显示出一种强烈的趋势，即甲醇保持了与纯流体中类似的局部顺序。在较低的摩尔分数下，随机混合的偏差更为明显。这是由挫折模型解释的。在低甲醇浓度下，分子将获得更大的自由度，使其在能量上有利（氢键）构型中排列。在整个组成范围内，发现大多数甲醇分子都参与两个氢键。在纯流体中，这导致氢弯曲缠绕链的模式。稀释后，链之间的交联度降低，而游离单体分数升高。此外，大量剩余的链接近形成。环状聚合物。 （C）1996年美国物理研究所。 [参考：32]

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