scholarly journals Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

2018 ◽  
Vol 6 ◽  
Author(s):  
Sudhir K. Sahoo ◽  
Nisanth N. Nair
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Core Shell ◽  
Polarizable Force Field ◽  
The Core

On the structure of Ce-containing silicophosphate glasses: a core–shell molecular dynamics investigation

2014 ◽  
Vol 16 (39) ◽  
pp. 21645-21656 ◽  
Author(s):  
Elisa Gambuzzi ◽  
Alfonso Pedone
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Shell Model ◽  
Core Shell ◽  
The Core ◽  
Silicophosphate Glasses

New Ce3+–O and Ce4+–O parameters for a force-field based on the core–shell model were developed and applied to get insights into the structure of five silicophosphate glasses with increasing Ce2O3 and P2O5 content.

Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field†

2005 ◽  
Vol 109 (14) ◽  
pp. 6705-6713 ◽  
Author(s):  
Sergei Yu. Noskov ◽  
Guillaume Lamoureux ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Polarizable Force Field

UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

2019 ◽  
Vol 21 (15) ◽  
pp. 7894-7906 ◽  
Author(s):  
Magali Duvail ◽  
Thomas Dumas ◽  
Amaury Paquet ◽  
Amaury Coste ◽  
Laurence Berthon ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Extraction ◽  
Force Field ◽  
Polarizable Force Field

We developed a polarizable force field for unraveling the UO22+ structure in both aqueous and solvent extraction phases.

scholarly journals Surface-Sandwich Segregation Phenomena in Bimetallic Ag-Ni and Pd-Ni Nanoparticles: A Molecular Dynamics Study

2009 ◽  
Vol 289-292 ◽  
pp. 657-664 ◽  
Author(s):  
Elena V. Levchenko ◽  
Alexander V. Evteev ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Ni Nanoparticles ◽  
The Core ◽  
Mutual Solid Solubility ◽  
Segregation Phenomenon ◽  
Core Shell Structure ◽  
Initial Crystal

By molecular dynamics simulation it is shown that interdiffusion in the initial f.c.c. Ag-core ( 28 at. %) – Ni-shell ( 72 at. %) and Ni-core ( 34 at. %) – Pd-shell ( 66 at. %) nanoparticles can lead to surface–sandwich segregation. It is observed that there is a separation of the initial Ag-Ni core-shell structure into Ag-core – Ni-intermediate shell – Ag-disperse surface monolayer. The initial crystal Ni-Pd core-shell structure transforms to the core of a non-crystalline Pd-rich solid solution with quite strongly developed icosahedral short-range order, which is covered by a surface–sandwich shell, where Ni atoms are located in the centres of interpenetrating icosahedra of a subsurface Kagomé net layer while the Pd atoms occupy the vertices of the icosahedra and cover this Ni layer from inside and outside. We demonstrate that under certain conditions a surface–sandwich segregation phenomenon at the nanoscale can be observed in systems with completely different phase diagrams in the bulk states: in systems displaying the extremely low mutual solubility as in the Ag-Ni system, or in systems exhibiting a continuous mutual solid solubility like the Pd-Ni system.

scholarly journals Investigate the mechanical properties of Si/Ge (Ge/Si) core-shell nanowires: A molecular dynamics study

2020 ◽  
Vol 3 (4) ◽  
pp. first
Author(s):  
Vuong Van Thanh ◽  
Tran The Quang ◽  
Nguyen Tuan Hung ◽  
Vu Le Huy ◽  
Do Van Truong
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Lattice Mismatch ◽  
Chemical Properties ◽  
Core Shell ◽  
The Core ◽  
Axial Tensile ◽  
Physical And Chemical ◽  
And Chemical Properties

Nanowires (NWs) have been used increasingly in practice due to their outstanding mechanical, physical, and chemical properties. In this paper, we use the molecular dynamics (MD) method to investigate the mechanical properties of NWs (Si/Ge, Ge/Si) with a core-shell structure under the axial tensile strain along the <100>/{100} direction. Our results show that the strength and elastic modulus of Ge/Si and Si/Ge NWs depend on the composition and size of the core/shell crosssection. The strength and strain of Ge/Si NW decrease with increasing the size of the core crosssection because of the lattice mismatch between two layers of core/shell materials. The elastic modulus of Ge/Si NWs increases with the increasing the size of the core cross-section, while the elastic modulus of the Si/Ge NW decreases. In addition, the theoretical strength and elastic modulus of Ge/Si NWs reduce with the growth of the temperature. Furthermore, we also investigate the effect of strain rate on the mechanical properties of the Ge/Si NWs. The obtained results of the study provide the intrinsic properties of the core-shell NWs and also help in the design and fabrication of electronic and optical devices based on the Ge/Si NWs.

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