Adsorption and diffusion of light alkanes on nanoporous faujasite catalysts investigated by molecular dynamics simulations

2007 ◽  
Vol 100 (1-3) ◽  
pp. 160-166 ◽  
Author(s):  
Pinyo Wongthong ◽  
Ratana Rungsirisakun ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Light Alkanes ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

2020 ◽  
Vol 5 (1) ◽  
pp. 304-316 ◽  
Author(s):  
Jonathan K. Sheavly ◽  
Jake I. Gold ◽  
Manos Mavrikakis ◽  
Reid C. Van Lehn
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulations ◽  
Activation Time ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Analyte Transport

Molecular dynamics simulations predict the effect of analyte transport on the activation time of chemoresponsive liquid crystal sensors to improve sensor selectivity.

Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations

2008 ◽  
Vol 112 (42) ◽  
pp. 13273-13284 ◽  
Author(s):  
Shengting Cui ◽  
Junwu Liu ◽  
Myvizhi Esai Selvan ◽  
Stephen J. Paddison ◽  
David J. Keffer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Perfluorosulfonic Acid ◽  
Perfluorosulfonic Acid Membranes ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological Properties of Water Films Nanoconfined in Parallel Au Plates by Molecular Dynamics Simulations

2007 ◽  
Vol 121-123 ◽  
pp. 1109-1114
Author(s):  
M.L. Liao ◽  
Shin Pon Ju ◽  
Jenn Sen Lin ◽  
Y.S. Lin
Keyword(s):  
Molecular Dynamics ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Water Film ◽  
Water Molecules ◽  
Water Films ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological properties of water films nanoconfined in two parallel Au plates are investigated with the aid of molecular dynamics simulations. The density distribution, velocity profile, and diffusion coefficients of the water film in a Couette flow are studied. Shear viscosity and its dependence on the shear rate of the water film are also examined in the present research. It is found that the density of the water molecules near the plates is much higher than that in the other regions. This indicates that many water molecules are adsorbed by the plates and adsorbed layers are formed in the vicinity of the plates. The diffusion of the whole film increases dramatically as the shear rate becomes greater than 1010 s-1. The shear viscosity decreases as the shear rate increases, especially for the water film with a small thickness, which indicates the shear-thinning behavior for viscosity of the nanoconfined film. Moreover, an increase in shear viscosity with a decrease in the film thickness can also be found in the present study.

scholarly journals Adsorption and Diffusion of Hydrogen in Carbon Honeycomb

Nanomaterials ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 344 ◽  
Author(s):  
Qin Qin ◽  
Tingwei Sun ◽  
Hanxiao Wang ◽  
Pascal Brault ◽  
Haojie An ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nanoporous Structure ◽  
High Hydrogen ◽  
Effect Of Pressure ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Diffusion Of Hydrogen ◽  
Carbon Honeycomb

Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields.

Molecular dynamics simulations of NMR relaxation and diffusion of hydrocarbons

2018 ◽  
Author(s):  
Dilip Asthagiri ◽  
Philip M. Singer ◽  
Arjun Valiya Parambathu ◽  
Zeliang Chen ◽  
George J. Hirasaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nmr Relaxation ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations of n-butane and n-hexane diffusion in silicalite

1995 ◽  
Vol 448 (1932) ◽  
pp. 143-160 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Guest Molecule ◽  
Measured Data ◽  
Zeolite Framework ◽  
Adsorbed Molecules ◽  
Molecule Interactions ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Good Agreement

We report molecular dynamics simulations of n-butane and n-hexane adsorbed in the zeolite silicalite. These systems have been modelled within a rigid framework approximation and a Ryckaert-Bellemans model was adopted to describe the adsorbed molecules. The parametrization due to June, Bell and Theodorou has been used to describe the host-guest molecule interactions. Long simulations (1000 ps) have been performed, modelling these systems at a variety of sorbate loadings and temperatures. These have allowed us to investigate how the presence of the zeolite framework affects the thermodynamic properties, confomational distributions and diffusion related properties of the adsorbed molecules, and their response to changes in the loading and temperature. We have obtained estimates of the diffusion coefficients and activation energies which are in good agreement with experimentally measured data.

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