Molecular Simulations of CO2/N2/H2O Gaseous Mixture Separation in Graphtriyne Membrane

被引：5

作者：

Faginas-Lago, Noelia ^{[1
]}

Apriliyanto, Yusuf Bramastya ^{[2
]}

Lombardi, Andrea ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Perugia, Italy

[2] Bogor Agr Univ, Dept Chem, Jl Tanjung Kampus IPB Dramaga, Bogor 16680, Indonesia

来源：

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2019, PT VI: 19TH INTERNATIONAL CONFERENCE, SAINT PETERSBURG, RUSSIA, JULY 14, 2019, PROCEEDINGS, PART VI | 2019年 / 11624卷

关键词：

Molecular dynamics; Empirical potential energy surface; Gaseous separation; Graphtriyne membrane; DL_POLY; ELECTRONIC-STRUCTURE CALCULATIONS; POTENTIAL-ENERGY SURFACES; FORCE-FIELD DEVELOPMENT; HYPERSPHERICAL HARMONICS; POLYATOMIC SYSTEMS; CARBON CAPTURE; POROUS CARBON; BASIS-SET; ADSORPTION; DYNAMICS;

D O I：

10.1007/978-3-030-24311-1_27

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

Graphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing them as membranes featuring pores of subnanometer size suitable for CO2/N-2/H2O separation and CO2 uptake. The potential energy surfaces, representing the intermolecular interactions within the CO2/N-2/H2O gaseous mixtures and between the graphtriyne single layer and the molecules, have been formulated in an internally consistent way, by adopting potential models far more accurate than the traditional Lennard-Jones functions, routinely used to predict static and dynamical properties of matter.

引用

页码：374 / 387

页数：14

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