scholarly journals Oligomer/Polymer Blend Phase Diagram and Surface Concentration Profiles for Squalane/Polybutadiene: Experimental Measurements and Predictions from SAFT-γ Mie and Molecular Dynamics Simulations

2020 ◽  
Vol 53 (7) ◽  
pp. 2299-2309
Author(s):  
Jos Tasche ◽  
Elise F. D. Sabattié ◽  
Richard L. Thompson ◽  
Mario Campana ◽  
Mark R. Wilson
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Polymer Blend ◽  
Surface Concentration ◽  
Experimental Measurements ◽  
Concentration Profiles ◽  
Dynamics Simulations

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

scholarly journals Molecular dynamics simulations and experimental measurements of UO2 and UO2+x thermal conductivity

2014 ◽  
Author(s):  
Anders Andersson ◽  
Xiang-Yang Liu ◽  
Kenneth Mcclellan ◽  
Jason Lashley ◽  
Darrin Byler ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Measurements ◽  
Dynamics Simulations

Phase Transition of Argon in a Nanocavity

2005 ◽  
Author(s):  
Philipp A. E. Schoen ◽  
Dimos Poulikakos
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Constant Volume ◽  
Substrate Interface ◽  
Dynamics Simulations

We performed molecular dynamics simulations of argon liquid enclosed in an infinitely extended channel made out of platinum atoms. It was found that for small temperatures the van der Waals forces at the liquid-substrate interface are increased. Using this fact and the nature of argon, that this liquid thermally contracts if cooled, phase transition of liquid to vapor could also be achieved in this nanocavity of constant volume. However, the phase diagram is altered significantly compared to bulk argon.

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