Computer simulations of the conformations of strongly adsorbed chains at the solid–liquid interface

Polymer ◽  
2006 ◽  
Vol 47 (2) ◽  
pp. 722-727 ◽  
Author(s):  
Tapan Desai ◽  
Pawel Keblinski ◽  
Sanat K. Kumar
Keyword(s):  
Computer Simulations ◽  
Liquid Interface ◽  
Solid Liquid Interface ◽  
Solid Liquid

The Solid-Liquid Interface: Theory and Computer Simulations

1985 ◽  
Vol 63 ◽  
Author(s):  
B. B. Laird ◽  
A. D. J. Haymet
Keyword(s):  
Computer Simulations ◽  
Density Functional ◽  
Dynamic Properties ◽  
Computer Experiments ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
Interface Theory ◽  
Solid Liquid Interface ◽  
Solid Liquid

ABSTRACTWe present the results of computer simulations of body centered cubic (bcc)/melt interfaces, with particular emphasis on the “width” of the interface. Both static and dynamic properties of single crystal/liquid interfaces are examined. The implications for crystal growth near equilibrium are discussed. The results of these computer “experiments” are compared with an extended density functional theory of the solid-liquid interface.

Observation of Femtosecond Acoustic Anomaly in a Solid Liquid Interface

2020 ◽  
Vol 124 (5) ◽  
pp. 2987-2993
Author(s):  
Chi-Kuang Sun ◽  
Yi-Ting Yao ◽  
Chih-Chiang Shen ◽  
Mu-Han Ho ◽  
Tien-Chang Lu ◽  
...  
Keyword(s):  
Liquid Interface ◽  
Acoustic Anomaly ◽  
Solid Liquid Interface ◽  
Solid Liquid

An Organodiselenide Containing Electrolyte Enables Sulfurized Polyacrylonitrile Cathodes with Fast Redox Kinetics in Li-S batteries

2021 ◽  
Author(s):  
Wei Zhang ◽  
Qiang Wu ◽  
Ziqi Zeng ◽  
Chuang Yu ◽  
Shijie Cheng ◽  
...  
Keyword(s):  
Liquid Interface ◽  
Electrolyte Additive ◽  
Redox Kinetics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Kinetics Of

A soluble organoselenide compound, phenyl diselenide (PDSe), is employed as a soluble electrolyte additive to enhance the kinetics of sulfurized polyacrylonitrile cathode, in which radical exchange in the solid-liquid interface...

scholarly journals Numerical Phase-Field Model Validation for Dissolution of Minerals

2021 ◽  
Vol 11 (6) ◽  
pp. 2464
Author(s):  
Sha Yang ◽  
Neven Ukrainczyk ◽  
Antonio Caggiano ◽  
Eddie Koenders
Keyword(s):  
Phase Field ◽  
Liquid Interface ◽  
Mineral Dissolution ◽  
Experimental Results ◽  
Wide Range ◽  
Congruent Dissolution ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Dissolution Of Minerals ◽  
Meso Scale

Modelling of a mineral dissolution front propagation is of interest in a wide range of scientific and engineering fields. The dissolution of minerals often involves complex physico-chemical processes at the solid–liquid interface (at nano-scale), which at the micro-to-meso-scale can be simplified to the problem of continuously moving boundaries. In this work, we studied the diffusion-controlled congruent dissolution of minerals from a meso-scale phase transition perspective. The dynamic evolution of the solid–liquid interface, during the dissolution process, is numerically simulated by employing the Finite Element Method (FEM) and using the phase–field (PF) approach, the latter implemented in the open-source Multiphysics Object Oriented Simulation Environment (MOOSE). The parameterization of the PF numerical approach is discussed in detail and validated against the experimental results for a congruent dissolution case of NaCl (taken from literature) as well as on analytical models for simple geometries. In addition, the effect of the shape of a dissolving mineral particle was analysed, thus demonstrating that the PF approach is suitable for simulating the mesoscopic morphological evolution of arbitrary geometries. Finally, the comparison of the PF method with experimental results demonstrated the importance of the dissolution rate mechanisms, which can be controlled by the interface reaction rate or by the diffusive transport mechanism.

Sign in / Sign up

Export Citation Format

Share Document