We show from molecular dynamics simulations that porous graphene of a certain pore size can efficiently separate carbon dioxide from nitrogen with high permeance, in agreement with the recent experimental finding (Koenig et al., Nat. Nanotechnol., 2012, 7, 728-732). The high selectivity is reflected in the much higher number of CO2 passing-through events than that of N2 from the trajectories. T...

This paper studies different IGCC systems with CO2 recovery. In order to effectively reduce CO2 emissions from the IGCC system, several kinds of IGCC systems with quasizero CO2 emissions have been studied in this paper. The key parameters affecting the IGCC systems’ performance have been analyzed and compared. The systems’ performances have been investigated based on comparison of different IGC...

The identification of preferred binding domains within a host structure provides important insights into the function of materials. State-of-the-art reports mostly focus on crystallographic studies of empty and single component guest-loaded host structures to determine the location of guests. However, measurements of material properties (e.g., adsorption and breakthrough of substrates) are usua...

The identification of preferred binding domains within a host structure provides important insights into the function of materials. State-of-the-art reports mostly focus on crystallographic studies of empty and single component guest-loaded host structures to determine the location of guests. However, measurements of material properties (e.g., adsorption and breakthrough of substrates) are usua...

A fully atomistic simulation study is reported to provide mechanistic insight into the superior performance experimentally observed for a polymer membrane (Carta et al., Science, 2013, 339, 303-307). The membrane namely PIM-EA-TB is produced by a shape-persistent ladder polymer of intrinsic microporosity (PIM) with rigid bridged bicyclic ethanoanthracene (EA) and Tröger's base (TB). The simulat...

High performance liquid chromatography (HPLC) is often the method of choice for the separation of nonvolatile solutes. LC commonly exhibits longer analysis times, larger pressure drops and lower efRciency than either supercritical Suid chromatography (SFC) or gas chromatography (GC). The greater viscosities and lower diffusivities of liquids compared to those of supercritical Suids or gases are...

In this paper, the molecule 12-amidine dodecanoic acid (M) with ending groups of carboxyl and amidine groups respectively was designed and synthesized as CO2-responsive guest molecules. The block copolymer polystyrene-b-polyethylene oxide (PS-b-PEO) was chosen as the host polymer to fabricate a composite membrane through H-bonding assembly with guest molecule M. We attempted to tune the phase s...

Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and c...

We use Monte Carlo simulations to study the adsorption and separation of the natural gas components in IRMOF-1 and Cu-BTC metal-organic frameworks. We computed the adsorption isotherms of pure components, binary, and five-component mixtures analyzing the siting of the molecules in the structure for the different loadings. The bulk compositions studied for the mixtures were 50 : 50 and 90 : 10 f...

Carbon dioxide (CO2) emissions from burning fossil fuels play a crucial role in global warming/climate change. The effective removal of CO2 the point sources or atmosphere (CO2 capture), its conversion to value-added products utilization), and long-term geological storage, sequestration, has captured attention several researchers policymakers. This review paper illustrates all kinds capture/sep...