Paul Sandip, Chandra Amalendu
Department of Chemistry, Indian Institute of Technology, Kanpur, India 208016.
J Chem Phys. 2005 Nov 1;123(17):174712. doi: 10.1063/1.2107428.
The equilibrium and dynamical properties of the liquid-vapor interfaces of water-ammonia mixtures are investigated by means of molecular-dynamics simulations. Altogether, we have simulated seven different systems of different concentration of ammonia. The inhomogeneous density, anisotropic orientational profiles, surface tension, and the pattern of hydrogen bonding are calculated for both water and ammonia molecules in order to characterize the location, width, thermodynamic aspects, and microscopic structure of the liquid-vapor interfaces of each of the water-ammonia systems. The dynamical aspects of the interfaces are investigated in terms of the anisotropic diffusion and dipole orientational relaxation of water and ammonia molecules. The properties of the interfaces are compared with those of the corresponding bulk phases. The present theoretical results are also compared with experimental findings wherever available.
通过分子动力学模拟研究了氨水混合物液-气界面的平衡和动力学性质。我们总共模拟了七种不同氨浓度的系统。计算了水和氨分子的非均匀密度、各向异性取向分布、表面张力以及氢键模式，以表征每个氨水系统液-气界面的位置、宽度、热力学特性和微观结构。从水和氨分子的各向异性扩散和偶极取向弛豫方面研究了界面的动力学特性。将界面的性质与相应体相的性质进行了比较。只要有实验结果，就将目前的理论结果与实验结果进行比较。
