scholarly journals Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity

2018 ◽  
Vol 122 (31) ◽  
pp. 17764-17776 ◽  
Author(s):  
Marie Collin ◽  
Stéphane Gin ◽  
Baptiste Dazas ◽  
Thiruvillamalai Mahadevan ◽  
Jincheng Du ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Surface Charge ◽  
Molecular Dynamics Simulations ◽  
Water Structure ◽  
Dynamics Simulations ◽  
And Diffusion

scholarly journals Lauryl Phosphate Flotation Chemistry in Barite Flotation

Minerals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 280
Author(s):  
Ying Lu ◽  
Weiping Liu ◽  
Xuming Wang ◽  
Huaigang Cheng ◽  
Fangqin Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Froth Flotation ◽  
Contrast Material ◽  
Water Structure ◽  
Phosphate Adsorption ◽  
Oil Well ◽  
Wide Ph Range ◽  
Interfacial Water Structure ◽  
Dynamics Simulations

Barite has numerous applications including barium mud for oil well drilling, manufacture of elemental barium, filler for paper and rubber industries, and contrast material for X-ray radiology for the digestive system. Currently, froth flotation is the main method for the beneficiation of barite using fatty acid as a typical collector. In this research, it was found that lauryl phosphate is also a promising collector for barite flotation. Results from microflotation, contact angle, and zeta potential indicate that lauryl phosphate is adsorbed on the barite surface and thus achieves superior flotation efficiency at a wide pH range. The interfacial water structure and wetting characteristics of barite surface with/without lauryl phosphate adsorption were also evaluated by molecular dynamics simulations (MDS). The results from molecular dynamics simulations and interaction energy calculations are in accord with the experimental results, which suggest that lauryl phosphate might be a potential collector for the flotation of barite.

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.

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