期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 46, 期 80, 页码 39719-39727出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.09.226
关键词
Hydrogen; Methane; Interfacial properties; Phase equilibria; Molecular dynamics; SAFT
资金
- Anid, Chile
- Direccion de Postgrado, Universidad de Concepcion, Chile
- Vicerrectoria de Investigacion y Desarrollo, Universidad de Concepcion, Chile [2021000189INV]
- FONDECYT [11180103]
The research aims to provide an accurate description of the interfacial behavior in the hydrogen-methane system under high pressure and calculate its macroscopic and microscopic properties. The modeling framework is compared with molecular dynamics simulations, showing both methods provide accurate estimations over a broad range of thermodynamic conditions.
An accurate description of the interfacial behavior in hydrogen-methane system is important for the hydrogen industry to design the transport and storage stages of hydrogen blends in the natural gas network. This research aims at providing accurate description of the interfacial behavior in this system up to 40 bar and temperatures from 95 up to 170 K, along with its macroscopic and microscopic properties calculated by the Density Gradient Theory (DGT) coupled with SAFT-VR-Mie equation of state. This modelling framework is compared with the Coarse-Grained Molecular Dynamics (CG-MD) simulations performed using the direct coexistence technique. It is demonstrated that both methods provide particularly accurate estimations of macroscopic and microscopic properties over a broad range of thermodynamic conditions, in which the surface tension computed with both DGT and MD simulations are in very good agreement with the available experimental data, confirming thus the reliability of the CG models. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据