Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model

Xie, Weidong; Chen, Zheng-Ji; Li, Zeng Yao; Wu, Tao

doi:10.3390/computation4020018

Cited by 5 publications

(1 citation statement)

References 28 publications

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“…Grand Canonical Monte Carlo simulation was implemented for N 2 adsorption isotherm prediction over the hybrid and parent Keggin catalysts. The trueness of simulated N 2 isotherm in textural characterization of porous materials has been previously reported . As it has been illustrated in the Figure , the N 2 uptake has been increased rather two times over hybrid catalyst compared to the parent Keggin.…”

Section: Resultssupporting

confidence: 67%

Synthesis of Pyrazolo‐[4́,3́:5,6]pyrido[2,3‐d]pyrimidine‐diones Catalyzed by a Nano‐sized Surface‐Grafted Neodymium Complex of the Tungstosilicate via Multicomponent Reaction

Daraie

Heravi

Mirzaei

et al. 2019

Applied Organom Chemis

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An inorganic–organic hybrid based on lanthanide clusters and Keggin type polyoxometalates (POMs) (Na[Nd (pydc‐OH)(H2O)4]3}[SiW12O40]) was used the first time as trinuclear catalyst for one pot synthesis of pyrazolo[4́́,3́:5,6]pyrido[2,3‐d]pyrimidine‐diones, via two different four and five‐component reactions involving hydrazine hydrate, ethyl acetoacetate, aryl aldehydes, and 6‐amino‐1,3‐dimethyl uracil or barbituric acid with ammonium acetate as alternative materials in green condition. To evaluate potential application of the as‐made hybrid in adsorption and separation processes, nitrogen adsorption was performed at 77 K through simulation study. The hybrid catalyst was further characterized via powder X‐ray diffraction (PXRD) at room temperature which indicated the good phase purity of the catalyst. The results show that the catalytic activity of the hybrid catalyst has increased relative to each parent component due to the special interaction between Keggin anions and pydc‐OH ligands.

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Section: Resultssupporting

confidence: 67%

Synthesis of Pyrazolo‐[4́,3́:5,6]pyrido[2,3‐d]pyrimidine‐diones Catalyzed by a Nano‐sized Surface‐Grafted Neodymium Complex of the Tungstosilicate via Multicomponent Reaction

Daraie

Heravi

Mirzaei

et al. 2019

Applied Organom Chemis

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A Perspective on Methods to Computationally Design the Morphology of Aerogels

Rege

2022

Adv Eng Mater

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Reconstructing aerogel morphology presents significant challenges, in particular, if 3D visualizations of their mesoporous network are desired. Available microscopic and tomographic tools find it difficult to probe into all types of aerogels for the purposes of reconstructing their 3D nanoporous morphology. This is where computational approaches have shown promising efforts. Herein, diverse models that can be applied to describing different aerogels are explored. To begin with, cluster–cluster aggregation models are examined for simulating the sol–gel process and the resulting morphologies in fractal aerogels, e.g., silica‐based. Gaussian random field models and polymerization‐induced phase separation models are explored for modeling organic non‐fractal aerogels, e.g., resorcinol‐formaldehyde (RF) ones. This is followed by Langevin‐dynamics‐based discrete element models that are explored for simulating gelation in fibrillar aerogels, e.g., those from biopolymer sources. Lastly, modified Voronoi approaches are investigated for describing the 3D fibrillar morphology, also of fibrillar aerogels, like those from biopolymers. A perspective is presented highlighting the strengths as well as shortcomings in each of the model approaches. Possibilities to either extend available approaches or explore new ones are briefly discussed at every interval.

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Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels

Pang

Shen

2021

International Journal of Hydrogen Energy

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Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model

Cited by 5 publications

References 28 publications

Synthesis of Pyrazolo‐[4́,3́:5,6]pyrido[2,3‐d]pyrimidine‐diones Catalyzed by a Nano‐sized Surface‐Grafted Neodymium Complex of the Tungstosilicate via Multicomponent Reaction

Synthesis of Pyrazolo‐[4́,3́:5,6]pyrido[2,3‐d]pyrimidine‐diones Catalyzed by a Nano‐sized Surface‐Grafted Neodymium Complex of the Tungstosilicate via Multicomponent Reaction

A Perspective on Methods to Computationally Design the Morphology of Aerogels

Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels

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