A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane

Graphdiyne based membranes: exceptional performances for helium separation applications

Graphdiyne is a novel two-dimensional material deriving from graphene that has been recently synthesized and featuring uniformly distributed sub-nanometer pores. We report accurate calculations showing that graphdiyne pores permit an almost unimpeded helium transport which can be used for its chemical and isotopic separation. Exceptionally high He/CH_4 selectivities are found which largely exceed the performance of the best membranes used to date for extraction from natural gas. Moreover, by exploiting slight differences in the tunneling probabilities of ^3He and ^4He, we also find promising r…

氢气通过graphdiyne的渗透：分子动力学与量子模拟以及膜运动的作用

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion

研究通过分子动力学模拟和量子模拟比较氢气通过graphdiyne膜的渗透过程，探讨膜运动对渗透性能的影响。

脊积分方法及其在分子筛分中的应用——以石墨二炔膜气体纯化为例

The Ridge Integration Method and its Application to Molecular Sieving, Demonstrated for Gas Purification via Graphdiyne Membranes

本文提出脊积分方法，通过统计分析分子在脊超曲面附近的轨迹，以较低计算成本预测二维膜气体分离的渗透率与选择性，并在石墨二炔膜分离甲烷的应用中验证了其有效性。

The penetration barrier of water through graphynes' pores: first-principles predictions and force field optimization

Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne and graphtriyne pores. The computed penetration barriers suggest that water transport is unfeasible through graphyne while being unimpeded for graphtriyne. Nevertheless, for graphdiyne, which presents a pore size almost matching that of wa…

A Complete Transport Validated Model on a Zeolite Membrane for Carbon Dioxide Permeance and Capture

The CO2 emissions from major industries cause serious global environment problems and their mitigation is urgently needed. The use of zeolite membranes is a very efficient way in order to capture CO2 from some flue gases. The dominant transport mechanism at low temperature andor high pressure is the diffusion through the membrane. This procedure can be divided in three steps: Adsorption of the molecules of the species in the surface of the membrane, then a driving force gives a path where the species follow inside the membrane and finally the species desorbed from the surface of the membrane. …

Modeling of Light Gases Purification and Carbon Dioxide Capture by 1B-3N and 1N-3B Defects

In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics simulations (MD). At 300 K, DFT calculations show that the selectivity of $H_2/CO_2$, $H_2/N_2$, $H_2/CO$, and $H_2/CH_4$ are $1 \times 10^{26}$, $6 \times 10^{49}$, $2 \times 10^{40}$, and $1 \times 10^{94}$ respectively for 1B-3N, while they are $9 \times 10^{13}$, $1 \times 10^{21}$, $1 \times 10^{19}$, and $1 \times 10^{42}$ for 1N-3B. Although selectivity of 1…