A molecular dynamics study of a liquid–liquid interface: structure and dynamics

2004 ◽  
Vol 224 (2) ◽  
pp. 221-230 ◽  
Author(s):  
Jörn B. Buhn ◽  
Philippe A. Bopp ◽  
Manfred J. Hampe
Keyword(s):  
Molecular Dynamics ◽  
Interface Structure ◽  
Liquid Interface ◽  
Structure And Dynamics

Structure and Dynamics of Multiple Cationic Vectors−siRNA Complexation by All-Atomic Molecular Dynamics Simulations

2010 ◽  
Vol 114 (28) ◽  
pp. 9231-9237 ◽  
Author(s):  
Defang Ouyang ◽  
Hong Zhang ◽  
Harendra S. Parekh ◽  
Sean C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure And Dynamics ◽  
Dynamics Simulations

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

scholarly journals Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies

2010 ◽  
Vol 132 (14) ◽  
pp. 5179-5185 ◽  
Author(s):  
Andrew J. Ilott ◽  
Sebastian Palucha ◽  
Andrei S. Batsanov ◽  
Mark R. Wilson ◽  
Paul Hodgkinson
Keyword(s):  
Molecular Dynamics ◽  
Structure And Dynamics

Structure and dynamics of particle monolayers at a liquid–liquid interface subjected to shear flow

2002 ◽  
Vol 123 ◽  
pp. 145-156 ◽  
Author(s):  
Edward J. Stancik ◽  
Grant T. Gavranovic ◽  
Martin J. O. Widenbrant ◽  
Alex T. Laschitsch ◽  
Jan Vermant ◽  
...  
Keyword(s):  
Shear Flow ◽  
Liquid Interface ◽  
Structure And Dynamics

Structure and dynamics of liquid linear and cyclic alkanes: A molecular dynamics study

2021 ◽  
Vol 550 ◽  
pp. 113237
Author(s):  
Ivan Koljanin ◽  
Martina Požar ◽  
Bernarda Lovrinčević
Keyword(s):  
Molecular Dynamics ◽  
Structure And Dynamics ◽  
Cyclic Alkanes
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