scholarly journals Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations

2019 ◽  
Vol 102 (8) ◽  
pp. 4583-4601 ◽  
Author(s):  
Wei Sun ◽  
Jincheng Du
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nuclear Waste ◽  
Interfacial Structures ◽  
Dynamics Simulations

scholarly journals Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

2016 ◽  
Vol 18 (37) ◽  
pp. 26125-26132 ◽  
Author(s):  
Konstantinos Konstantinou ◽  
Peter V. Sushko ◽  
Dorothy M. Duffy
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Nuclear Waste ◽  
Atomic Structure ◽  
Chemical Nature ◽  
Glass Network ◽  
Local Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The chemical nature and molar composition of nuclear glass affect the local atomic structure of Mo and its solubility within the glass network.

scholarly journals Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results

2019 ◽  
Author(s):  
Bradley W. Treece ◽  
Frank Heinrich ◽  
Arvind Ramanathan ◽  
Mathias Lösche
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Real Space ◽  
Time Averaging ◽  
One Dimensional ◽  
Neutron Reflection ◽  
Interfacial Structures ◽  
Associated Proteins ◽  
The One ◽  
Dynamics Simulations

AbstractWe present a method to incorporate structural results from neutron reflectometry, a technique that determines interfacial structures such as protein-membrane complexes at a solid surface, into molecular dynamics simulations. By analyzing component volume occupancy profiles, which describe the one-dimensional distribution of a particular molecular component within an interfacial architecture, we construct a real-space constraint in the form of a biasing potential for the simulation that vanishes when the simulated and experimental profiles agree. This approach improves the correspondence between simulation and experiment, as shown for an earlier investigation where an NR-derived structure was well captured by an independent MD simulation, and may lead to faster equilibration of ensemble structures. We further show that time averaging of the observable when biasing with this approach permits fluctuations about the average, which are necessary for conformational exploration of the protein. The method described here also provides insights into systems that are characterized by NR and MD when the two show slight differences in their profiles. This is particularly valuable for studies of proteins at interfaces that contain disordered regions since the conformation of such regions is difficult to judge from the analysis of one-dimensional experimental profiles and take prohibitively long to equilibrate in simulations.

Molecular dynamics simulations of pyrrolidinium and imidazolium ionic liquids at graphene interfaces

2017 ◽  
Vol 19 (44) ◽  
pp. 30010-30020 ◽  
Author(s):  
Srđan Begić ◽  
Erlendur Jónsson ◽  
Fangfang Chen ◽  
Maria Forsyth
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Electrochemical Performance ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Imidazolium Ionic Liquids ◽  
Interfacial Structures ◽  
Dynamics Simulations

MD simulations of ionic liquids support AFM data and point towards a likely relationship between interfacial structures and electrochemical performance.

Molecular Dynamics Simulations of Simplified Sodium Borosilicate Glasses: The Effect of Composition on Structure and Dynamics

2021 ◽  
Author(s):  
Pooja Sahu ◽  
Musharaf Ali ◽  
K. T. Shenoy ◽  
Sadhana Mohan ◽  
Arvind Ananthanarayanan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nuclear Waste ◽  
Material Properties ◽  
Borosilicate Glasses ◽  
Structure And Dynamics ◽  
Waste Immobilization ◽  
Nuclear Waste Immobilization ◽  
Dynamics Simulations

Fusion of valuable material properties has lent the acceptance of sodium borosilicate (NBS) glasses for nuclear waste immobilization. In spite of popularity, the mechanisms associated to these properties are yet...

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