Molecular Simulation of Mineral Surfaces and the Role of Impurities on Surface Stability

2007 ◽  
Author(s):  
S. C. Parker ◽  
J. P. Allen ◽  
C. Arrouvel ◽  
D. Spagnoli ◽  
S. Kerisit ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Mineral Surfaces ◽  
Surface Stability

scholarly journals Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulation

2015 ◽  
Vol 17 (31) ◽  
pp. 20178-20184 ◽  
Author(s):  
A. S. Côté ◽  
R. Darkins ◽  
D. M. Duffy
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Simulation ◽  
Elastic Properties ◽  
Deformation Twinning ◽  
Pure Crystal ◽  
Classical Molecular Dynamics ◽  
Deformation Twins

We employ classical molecular dynamics to calculate elastic properties and to model the nucleation and propagation of deformation twins in calcite, both as a pure crystal and with magnesium and aspartate inclusions.

Role of Pore Chemistry and Topology in the CO2Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

2018 ◽  
Vol 30 (18) ◽  
pp. 6325-6337 ◽  
Author(s):  
Ryther Anderson ◽  
Jacob Rodgers ◽  
Edwin Argueta ◽  
Achay Biong ◽  
Diego A. Gómez-Gualdrón
Keyword(s):  
Machine Learning ◽  
Molecular Simulation ◽  
And Topology

Radionuclide distributions in Olympic Dam copper concentrates: The significance of minor hosts, incorporation mechanisms, and the role of mineral surfaces

2020 ◽  
Vol 148 ◽  
pp. 106176 ◽  
Author(s):  
Mark Rollog ◽  
Nigel J. Cook ◽  
Paul Guagliardo ◽  
Kathy Ehrig ◽  
Matt Kilburn
Keyword(s):  
Mineral Surfaces ◽  
Olympic Dam

scholarly journals QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

2020 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Molecular Dynamics ◽  
Food System ◽  
Specific Binding ◽  
Md Simulations ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Molecular Systems ◽  
Organic Phosphates ◽  
Surface Plane

<div><div><div><p>The fate of phosphorus (P) in the eco-system is strongly affected by the interaction of phos- phates with soil components and especially reactive soil mineral surfaces. As a consequence, P immobilization could occur which eventually leads to P inefficiency and thus unavailability to plants with strong implications on the global food system. A molecular level understanding of the mechanisms of the P binding to soil mineral surfaces could be a key for the development of novel strategies for more efficient P application. Much experimental work has been done to understand P binding to several reactive and abundant minerals especially goethite (α-FeOOH). On the other hand, atomistic modeling of the P-mineral molecular systems using molecular dynamics (MD) simulations is emerging as a new tool which provides more detailed information regarding the mechanisms, nature, and strength of these binding processes. The present study characterize the binding of the most abundant organic phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), to the 100 diaspore (α-AlOOH) surface plane. Here, different molecular models have been introduced to simulate typical situations for the P-binding at the diaspore/water interface. For all models, quantum mechanics/molecular mechanics (QM/MM) based MD simulations have been performed to explore the diaspore–IHP/GP–water interactions. The results provide evidence for the formation of monodentate (M) and bidentate (B) motifs for GP and M and as well as two monodentate (2M) motifs for IHP with the surface. The calculated interaction energies suggest that GP and IHP prefer to form the B and 2M motif, respectively. Moreover, IHP exhibited stronger binding than GP with diaspore and water. Further, the role of water in controlling binding strengths via promoting of specific binding motifs, formation of H-bonds, adsorption and dissociation at the surface, as well as proton transfer processes is demonstrated. Finally, the P-binding at the 100 diaspore surface plane is weaker than that at the 010 plane highlighting the influential role of the coordination number of Al atoms at the top surface of diaspore.</p></div></div></div>

scholarly journals Role of interfering substances in the survival of coronaviruses on surfaces and their impact on the efficiency of hand and surface disinfection

2020 ◽  
Author(s):  
Lea Szpiro ◽  
Andres Pizzorno ◽  
Lauranne Durimel ◽  
Thomas Julien ◽  
Aurelien Traversier ◽  
...  
Keyword(s):  
Viral Infections ◽  
Real Life ◽  
Experimental Conditions ◽  
Surface Stability ◽  
Environmental Surfaces ◽  
Chemical Disinfectant ◽  
Hospital Acquired ◽  
The Impact ◽  
Testing Protocols

Contaminated environmental surfaces are considered to represent a significant vector for hospital-acquired viral infections. In this study, we have evaluated the impact of interfering substances on SARS-CoV-2 surface stability and virucidal efficiency of hand sanitizers and surface disinfectant. To this end, surface stability of SARS-CoV-2 was measured on stainless steel in different experimental conditions, with or without an artificial mucus/saliva mixture and compared against that of human coronavirus HCoV-229E and feline coronavirus FCoV. The impact of the mucus/saliva mixture on the virucidal efficiency of 3 commercial alcohol hand sanitizers and 1 surface chemical disinfectant against SARS-CoV-2, HCoV-229E and FCoV was then measured. Our results indicate that mucus/saliva mixture did not demonstrate a beneficial effect on the surface survival of tested viruses, with temperature being an important parameter. In addition, we demonstrated that interfering substances may play an important role in the virucidal efficacy of hand sanitizers and disinfectants, highlighting the need for adapted testing protocols that better reflect current - real life -conditions of use.

Role of molecular simulation in the future of nanomedicine

Nanomedicine ◽  
2021 ◽  
Author(s):  
Reza Maleki ◽  
Sima Rezvantalab ◽  
Mohammad-Ali Shahbazi
Keyword(s):  
Molecular Simulation ◽  
The Future
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