Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations

2017 ◽  
Vol 121 (1) ◽  
pp. 381-391 ◽  
Author(s):  
Kuk Nam Han ◽  
Stefano Bernardi ◽  
Lianzhou Wang ◽  
Debra J. Searles
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Structure ◽  
Three Dimensions ◽  
Dynamics Simulations

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.

PROPERTIES OF AQUEOUS SYSTEMS RELEVANT TO THE SCWR VIA MOLECULAR DYNAMICS SIMULATIONS

2015 ◽  
Vol 4 (1) ◽  
pp. 9-22 ◽  
Author(s):  
Dimitrios Kallikragas ◽  
David Guzonas ◽  
Igor Svishchev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Iron Hydroxide ◽  
Water Structure ◽  
Heat Transfer Fluid ◽  
Surface Separation ◽  
Gen Iv ◽  
Dynamics Simulations ◽  
Supercritical Water Cooled Reactor

Supercritical water (SCW) is the intended heat transfer fluid in the proposed GEN-IV supercritical water cooled reactor (SCWR). The oxidative environment poses challenges in choosing appropriate design materials and understanding the behaviour of SCW at the nanoscale within crevices of the passivation layer is needed for developing a control strategy to minimize corrosion. Molecular dynamics simulations have been employed to investigate molecular structure and diffusion of water and chloride in nanometer-spaced iron hydroxide surfaces. Results demonstrate that water is more likely to accumulate on the surface at low-density conditions. The effect of confinement on the water structure diminishes with as little as 20 Å of surface separation. Clustering and the accumulation of water at the surface imply that the SCWR will be most susceptible to pitting corrosion and stress corrosion cracking. A parameterized equation is provided that gives the diffusion coefficients of O2, H2, and OH radical in high temperature and SCW.

MOLECULAR DYNAMICS SIMULATIONS OF GRANULAR MATERIALS ON THE INTEL iPSC/860

1992 ◽  
Vol 03 (06) ◽  
pp. 1281-1293 ◽  
Author(s):  
GERALD H. RISTOW
Keyword(s):  
Molecular Dynamics ◽  
Load Balancing ◽  
Molecular Dynamics Simulations ◽  
Granular Materials ◽  
Distributed Memory ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Parallel Computer ◽  
Dynamics Simulations ◽  
Specific Implementation

In this paper we present an efficient algorithm to perform Molecular Dynamics simulations on a distributed memory parallel computer, the Intel iPSC/860. The proposed model describes the flow properties of granular materials in two dimensions. The specific implementation on a 32 node iPSC/860, especially the message passing and load balancing algorithms, are discussed in detail. Performance data are shown for different computers and varying node numbers of the iPSC/860. As a physical example we calculate some properties of the outflow behavior from a two-dimensional hopper and we discuss possible extensions of our model to three dimensions. Our simulations show that Molecular Dynamics simulations can be implemented quite efficiently on a distributed memory parallel computer if one assures load balancing and optimizes the internode communications.

scholarly journals Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8435-8443
Author(s):  
Octav Caldararu ◽  
Majda Misini Ignjatović ◽  
Esko Oksanen ◽  
Ulf Ryde
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Crystal Structures ◽  
Water Structure ◽  
Protein Crystal ◽  
Local Clustering ◽  
Dynamics Simulations ◽  
Structure In Solution

Molecular dynamics simulations can reproduce the water structure around proteins in crystal structure only if a local clustering is performed.

scholarly journals Effect of Surface Structure on Peptide Adsorption on Soft Surfaces

2018 ◽  
Author(s):  
David Cheung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Structure ◽  
Water Structure ◽  
Peptide Conformation ◽  
Nanostructured Surfaces ◽  
Stripe Width ◽  
Peptide Adsorption ◽  
Dynamics Simulations ◽  
Effect Of Surface

Using molecular dynamics simulations the adsorption of peptides onto nanostructured surfaces, consisting of alternating hydrophilic-hydrophobic stripes, was investigated. The adsorption strength, calculated using metadynamics, was found to decrease as the stripe width gets smaller. The contribution of peptide conformation, entropy, and water structure on the adsorption strengths were investigated.

scholarly journals Molecular Dynamics Simulations of Liquids

1985 ◽  
Vol 38 (2) ◽  
pp. 209 ◽  
Author(s):  
Jeffery L Tallon ◽  
Rodney MJ Cotterill
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Atomic Level ◽  
Simulation Technique ◽  
Three Dimensions ◽  
Computer Simulation Technique ◽  
Dynamics Simulations

The atomic-level computer simulation technique of molecular dynamics is reviewed and its application is illustrated by the insights obtained in some current problems in the physics of liquids. These include melting in two and three dimensions.

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