Understanding the influence of capillary waves on solvation at the liquid-vapor interface

被引:8
作者
Rane, Kaustubh [1 ]
van der Vegt, Nico F. A.
机构
[1] Tech Univ Darmstadt, Eduard Zintl Inst Anorgan & Phys Chem, Alarich Weiss Str 10, D-64287 Darmstadt, Germany
关键词
ENERGY-ENTROPY COMPENSATION; STATISTICAL-MECHANICS; ENTHALPY-ENTROPY; WATER; THERMODYNAMICS; SURFACE; BEHAVIOR; SOLUTES; TOPICS; FORCE;
D O I
10.1063/1.4943781
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This work investigates the question if surface capillary waves (CWs) affect interfacial solvation thermodynamic properties that determine the propensity of small molecules toward the liquid-vapor interface. We focus on (1) the evaluation of these properties from molecular simulations in a practical manner and (2) understanding them from the perspective of theories in solvation thermodynamics, especially solvent reorganization effects. Concerning the former objective, we propose a computational method that exploits the relationship between an external field acting on the liquid-vapor interface and the magnitude of CWs. The system considered contains the solvent, an externally applied field (f) and the solute molecule fixed at a particular location. The magnitude of f is selected to induce changes in CWs. The difference between the solvation free energies computed in the presence and in the absence of f is then shown to quantify the contribution of CWs to interfacial solvation. We describe the implementation of this method in the canonical ensemble by using a Lennard-Jones solvent and a non-ionic solute. Results are shown for three types of solutes that differ in the nature of short-ranged repulsive (hard-core) interactions. Overall, we observe that CWs have a negligible or very small effect on the interfacial solvation free energy of a solute molecule fixed near the liquid-vapor interface for the above systems. We also explain how the effects of pinning or dampening of CWs caused by a fixed solute are effectively compensated and do not contribute to the solvation free energy. (C) 2016 AIP Publishing LLC.
引用
收藏
页数:11
相关论文
共 50 条
  • [31] Direct Observation of Anionic Yields from the Liquid-Vapor Interface by Electron Irradiation
    Chen, Ziwei
    Li, Ziyuan
    Xie, Jingchen
    Zhang, Pengju
    Tong, Tiantian
    Wang, Yue
    Hu, Jie
    Worner, Hans Jakob
    Tian, Shan Xi
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2024, 15 (21): : 5607 - 5611
  • [32] Modeling of Moving Liquid-Vapor Interfaces in the Constrained Vapor Bubble System
    Barrett, James A.
    Ajaev, Vladimir S.
    MICROGRAVITY SCIENCE AND TECHNOLOGY, 2019, 31 (05) : 685 - 692
  • [33] Removal of Bacteria from Solids by Bubbles: Effect of Solid Wettability, Interaction Geometry, and Liquid-Vapor Interface Velocity
    Kriegel, Alex T.
    Ducker, William A.
    LANGMUIR, 2019, 35 (39) : 12817 - 12830
  • [34] Liquid-vapor interface behaviors during quenching and cooling of vials containing cryoprotectants immersed in liquid nitrogen
    Guo, Ning
    Cui, Mengdong
    Zhan, Taijie
    Yang, Guoliang
    Dang, Hangyu
    Han, Hengxin
    Xu, Yi
    Zhou, Xinli
    APPLIED THERMAL ENGINEERING, 2024, 236
  • [35] Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface
    Dupuy, Remi
    Filser, Jakob
    Richter, Clemens
    Seidel, Robert
    Trinter, Florian
    Buttersack, Tillmann
    Nicolas, Christophe
    Bozek, John
    Hergenhahn, Uwe
    Oberhofer, Harald
    Winter, Bernd
    Reuter, Karsten
    Bluhm, Hendrik
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (08) : 4796 - 4808
  • [36] Molecular dynamics simulation and identification of the truly interfacial molecules (ITIM) analysis of the liquid-vapor interface of dimethyl sulfoxide
    Darvas, Maria
    Pojjak, Katalin
    Horvai, George
    Jedlovszky, Pal
    JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (13)
  • [37] Effect of wettability of a porous stainless steel on thermally induced liquid-vapor interface behavior
    Oka, C.
    Odagiri, K.
    Nagano, H.
    SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 2017, 5 (04):
  • [38] The Importance of the Water Molecular Quadrupole for Estimating Interfacial Potential Shifts Acting on Ions Near the Liquid-Vapor Interface
    Doyle, Carrie C.
    Shi, Yu
    Beck, Thomas L.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 123 (15) : 3348 - 3358
  • [39] Acetonitrile on Silica Surfaces and at Its Liquid-Vapor Interface: Structural Correlations and Collective Dynamics
    Hu, Zhonghan
    Weeks, John D.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (22) : 10202 - 10211
  • [40] Liquid-vapor rectilinear diameter revisited
    Garrabos, Y.
    Lecoutre, C.
    Marre, S.
    Beysens, D.
    Hahn, I.
    PHYSICAL REVIEW E, 2018, 97 (02)