نتایج جستجو برای: gcmc

تعداد نتایج: 140  

2016
Tessa Jalink Tom Farrand Carmelo Herdes

A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation. Particular emphasis is given to link statistical mechanics methods to the description of ...

Journal: Journal of Nanoanalysis 2016
Muhammad Shadman Lakmehsari Tahereh Kalateh

In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also ...

The adsorption and separation properties of 3A zeolite are investigated by using Grand Canonical Monte Carlo (GCMC) simulation. To obtain the adsorption isotherms of water, methyl mercaptan, and methane on 3A zeolite, COMPASS Force Filed is used. The adsorption isotherms of the pure components and the ternary mixtures of water, methyl mercaptan, and methane on 3A zeolites are calculated. The Si...

Journal: :Carbon 2022

Carbon micropores are often used for CO2 capture and storage (CCS) applications. In this study, the intermolecular structure of molecules adsorbed inside activated carbon with different pore sizes was investigated through in situ X-ray scattering measurements, hybrid reverse Monte Carlo (HRMC), grand canonical (GCMC) simulations. Although most formed an amorphous structure, some a microcrystall...

Journal: :Computational Materials Science 2021

We have explored the role of pore width, specific surface area, and conductivity nanoporous carbons on their adsorption capacity CO2, CH4, N2. Graphene sheets with a width 7.35 Å (522.65 m2/g) activated carbon (2445.38 been generated using user-written code Hybrid Reverse Monte Carlo (HRMC) algorithm. numerically shown that graphene enhance gas separation properties, i.e., CO2 CH4 from N2 in bi...

Journal: :Minerals 2023

Adsorption and diffusion are the key factors affecting coalbed methane (CBM) accumulation, resource assessment production prediction. To study adsorption mechanism of Fukang low-rank coal at microscopic level, samples were collected, elemental composition, carbon type distribution functional group structure determined by analysis (Ea), Fourier-transform interferometric radiometer (FTIR), X-ray ...

Journal: :Gazi university journal of science part a:engineering and innovation 2022

Combustion of conventional energy sources produces pollutants such as SOx, NOx, and CO; the use hydrogen methane can eliminate these harmful emissions. In fuel cell technology other uses, must be refined by extracting from methane/hydrogen combination, produced via dry or steam reforming. This study investigates adsorption separation capabilities recently discovered zeolite-templated carbons (Z...

Journal: :Organometallics 2022

By the employment of 5-amino-1H-tetrazole and pyromellitic acid ligands to assemble with Zn2+ ions, a three-dimensional3,4-connect fry network {[Zn2(HATZ)(ATZ)2(PMA)0.5]·(H2O)5}n (GUPT-1, HATZ = 5-amino-1H-tetrazole, H4PMA acid) was isolated in hydrothermal reaction, which features high stability exhibits adsorption selectivity CO2/N2 (118) under ambient conditions 1 bar. Moreover, grand canoni...

Journal: :Chemistry 2022

In the present work, interaction strength of Carbon Monoxide (CO) with a set forty-two, strategically selected, functionalized benzenes was calculated. Our ab initio calculations at MP2/6-311++G** level theory reveal that phenyl hydrogen sulfate (-OSO3H) showed highest CO (?19.5 kJ/mol), which approximately three times stronger compared unfunctionalized benzene (?5.3 kJ/mol). Moreover, top-perf...

Journal: :Applied Surface Science 2022

The doping of alkali metal groups (LiO-, NaO- and KO-) into porous carbons (PC) for acetone methanol adsorption were studied the first time by Grand Canonical Monte Carlo (GCMC) simulation Density Function Theory (DFT). results indicate that all metals can significantly improve capacity at relatively low pressure (0.2 kPa). Especially on PC-LiO increased 924 29 times compared with PC, respectiv...

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