Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.
Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.
复制标题
蒙特卡罗模拟得出的液体 1-1-1-2-四氟乙烷 (R134a) 的微观结构。
DOI：
10.1039/c0cp00620c
复制
发表时间：
2010
期刊：
影响因子：
--
通讯作者：
J. Hirst
中科院分区：
文献类型：
--
作者：
Hainam Do;R. Wheatley;J. Hirst
1-1-1-2-乙烷（R134 a）是最常用的制冷剂之一。它的热物理性质对评价制冷循环的性能具有重要意义。这些可以通过计算机模拟来获得，并深入了解液体的微观结构，这是实验无法获得的。在本文中，R134 a的汽液平衡性质和其液体微观结构的吉布斯系综中使用耦合-解耦组态偏置蒙特卡罗模拟，与最近的潜力[J. Phys. Chem. B 2009，113，178]。我们发现，除了在临界区附近的模拟与实验数据吻合良好。液态R134 a与液态氩类似，在260 K时第一溶剂化层的配位数为12。最近的邻居更倾向于位于中心分子周围的三个不同空间中，以这种方式，偶极矩平行排列。对相互作用能的分析表明R134 a分子间存在明显的缔合作用，但没有发现C-HF型氢键的存在，这一结果对广泛的氟代烷烃具有重要意义。
1-1-1-2-tetrafluoroethane (R134a) is one of the most commonly used refrigerants. Its thermophysical properties are important for evaluating the performance of refrigeration cycles. These can be obtained via computer simulation, with an insight into the microscopic structure of the liquid, which is not accessible to experiment. In this paper, vapour-liquid equilibrium properties of R134a and its liquid microscopic structure are investigated using coupled-decoupled configurational-bias Monte Carlo simulation in the Gibbs ensemble, with a recent potential [J. Phys. Chem. B 2009, 113, 178]. We find that the simulations agree well with the experimental data, except at the vicinity of the critical region. Liquid R134a packs like liquid argon, with a coordination number in the first solvation shell of 12 at 260 K. The nearest neighbours prefer to be localized in three different spaces around the central molecule, in such a manner that the dipole moments are in a parallel alignment. Analysis of the pair interaction energy shows clear association of R134a molecules, but no evidence for C-HF type hydrogen bonding is found. The above findings should be of relevance to a broad range of fluoroalkanes.
根据第一原理得出 CO2 汽液平衡的加性和非加性模型。
DOI：
10.1063/1.3059008
发表时间：
2009
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Oakley MT
通讯作者：
Oakley MT