Osmotic second virial coefficient of methane in water.
Osmotic second virial coefficient of methane in water.
复制标题
水中甲烷的渗透第二维里系数。
DOI：
10.1021/jp4085298
复制
发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Kenichiro Koga
中科院分区：
文献类型：
--
作者：
Kenichiro Koga
提出了一种基于关联函数的方法来计算溶质的渗透第二维里系数B，这些溶质在溶剂中很少溶解。用分子模拟得到的h(R)估算了溶质-溶质对关联函数h(R)从0到某个有限距离Rc的体积积分对B的短距离贡献。用h(R)的渐近形式计算从Rc到∞对B的剩余贡献(Evans，R.；et al.J·化学。太棒了。1994、100、591)。结果表明，在238~373K的温度范围内，在1bar的温度范围内，准确地得到了甲烷在水中的模型体系的B，结果表明，B是温度的单调递减函数；在过冷水中，B测量到的甲烷分子之间的疏水相互作用是排斥的(B>；0)，在0℃左右几乎为零(B≃；0)，在更高的温度下是吸引的(B<；0)。还指出，B与溶质-溶质径向分布函数的第一峰高之间存在近乎线性的关系。
A correlation-function-based scheme is proposed for calculating the osmotic second virial coefficient B for solutes that dissolve very little in a solvent. The short-distance contribution to B, a volume integral of the solute-solute pair correlation function h(r) from 0 to some finite distance rc, is evaluated with h(r) obtained by molecular simulation. The remaining contribution to B from rc to ∞ is calculated with an asymptotic form of h(r) (Evans, R.; et al. J. Chem. Phys. 1994, 100, 591). It is shown here that B for a model system of methane in water is obtained accurately in the temperature range between 238 and 373 K at 1 bar, with a result that B is a monotonically decreasing function of temperature, and the hydrophobic interaction between methane molecules measured by B is repulsive (B > 0) in supercooled water, virtually null (B ≃ 0) at around 0 °C, and attractive (B < 0) at higher temperatures. It is also remarked that a nearly linear relation holds between B and the first-peak height of the solute-solute radial distribution function.
影响因子：
4.4
作者：
Abascal, JLF;Vega, C
通讯作者：
Vega, C