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The energy costs associated with the separation and purification of industrial commodities, such as gases, fine chemicals and fresh water, currently represent around 15 per cent of global energy production, and the demand for such commodities is projected to triple by 2050 (ref. 1). The challenge of developing effective separation and purification(More)
Grand canonical Monte Carlo (GCMC) simulations of CO2 and CH4 sorption and separation were performed in dia-7i-1-Co, a metal-organic material (MOM) consisting of a 7-fold interpenetrated net of Co(2+) ions coordinated to 4-(2-(4-pyridyl)ethenyl)benzoate linkers. This MOM shows high affinity toward CH4 at low loading due to the presence of narrow, close(More)
A new family of 2-fold interpenetrated primitive cubic (pcu) networks of formula [M(L) 2 (Cr 2 O 7)] n (M ¼ Co 2+ , Ni 2+ , Cu 2+ and Zn 2+ ; L ¼ 4,4 0-azopyridine), DICRO-3-M-i, has been synthesised and their structures, permanent porosity and gas sorption properties were comprehensively characterised. Molecular simulations indicate that CO 2 molecules(More)
Hydrates are technologically important and ubiquitous yet they remain a poorly understood and understudied class of molecular crystals. In this work, we attempt to rationalize propensity towards hydrate formation through crystallization studies of molecules that lack strong hydrogen-bond donor groups. A Cambridge Structural Database (CSD) survey indicates(More)
Two rht-type metal-organic frameworks (MOFs) based upon the tetrazolate moiety and pyrazolate moiety, respectively, have been investigated for carbon dioxide (CO2) adsorption and selective adsorption of CO2 over CH4, which shows that the rht-MOF featuring the pyrazolate moiety demonstrates superior performances compared to the rht-MOF based on the(More)
Molecular dynamics simulations of myoglobin and aspartate aminotransferase, with explicit solvent , are shown to accurately reproduce the experimentally measured molar volumes. Single amino-acid substitution at VAL39 of aspartate aminotransferase is known to produce large volumetric changes in the enzyme, and this effect is demonstrated in simulation as(More)
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