On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range
On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range
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从模拟和变范围势的异核统计缔合流体理论研究二嵌段链流体的热力学
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
C. McCabe
中科院分区：
文献类型：
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作者：
Yun Peng;Honggang Zhao;C. McCabe
的SAFT-VR状态方程的扩展，以治疗杂链流体，重点是，特别是对对称和不对称的二嵌段链。所研究的链分子由不同尺寸和/或相互作用能量的链段组成。对称和非对称系统被认为是。理论预测进行了比较等温等压和吉布斯系综蒙特卡罗模拟数据。异源-SAFT-VR的预测和模拟数据之间获得了很好的一致性，验证了使用的SAFT-VR的方法，在更现实的模型中的聚合物和小分子组成的不同官能团的异源链。
The SAFT-VR equation of state is extended to treat heteronuclear chain fluids, focusing, in particular, on symmetric and asymmetric diblock chains. The chain molecules studied are composed of segments of different size and/or energy of interaction. Both symmetric and asymmetric systems are considered. The theoretical predictions are compared with isothermal–isobaric and Gibbs ensemble Monte Carlo simulation data. Excellent agreement is obtained between the hetero-SAFT-VR predictions and the simulation data, validating the use of the SAFT-VR approach for heteronuclear chains in more realistic models of polymers and small molecules composed of different functional groups.