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.

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 pH-Induced reorientation of cytochrome c on silica nanoparticles

Soft Matter ◽  
2019 ◽  
Vol 15 (3) ◽  
pp. 350-354 ◽  
Author(s):  
Jens Meissner ◽  
Yao Wu ◽  
Jacques Jestin ◽  
William A. Shelton ◽  
Gerhard H. Findenegg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome C ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Silica Nanoparticles ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Wide Ph Range ◽  
Ph Range ◽  
Dynamics Simulations

The orientation of ellipsoidal cytochrome c molecules at the surface of silica nanoparticles was studied in a wide pH range by combining small-angle neutron scattering, adsorption measurements, and molecular dynamics simulations.

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