Jamming phase diagram of colloidal dispersions by molecular dynamics simulations

2004 ◽  
Vol 84 (22) ◽  
pp. 4565-4567 ◽  
Author(s):  
Anil Kumar ◽  
Jianzhong Wu
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Colloidal Dispersions ◽  
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.

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.

MAGNETO-STRUCTURAL TRANSITIONS: MOLECULAR DYNAMICS SIMULATIONS OF A UNITED-ATOM, MESOSCOPIC MODEL

2013 ◽  
Vol 27 (07) ◽  
pp. 1350047
Author(s):  
JAYEE BHATTACHARYA ◽  
VIJAY SINGH ◽  
SURAJIT SENGUPTA ◽  
INDRA DASGUPTA
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Spin Dynamics ◽  
Heusler Alloys ◽  
Exchange Interactions ◽  
Two Dimensional ◽  
Mesoscopic Model ◽  
Dynamics Simulations

In this paper, we perform hybrid Langevin and molecular dynamics simulations on a two-dimensional, united-atom, mesoscopic model to obtain the phase diagram for a solid undergoing a magneto-structural transition. The interatomic exchange interactions are inspired by ab initio calculations in the Ni 2 MnGa system. The spins are updated with the help of Langevin soft spin dynamics. The nature of the phase diagram obtained from our simulations is similar to that obtained experimentally in Ni 2+x Mn 1-x Ga Heusler alloys showing magnetic and martensitic transitions with excess Ni stoichiometry viz. x.

Sign in / Sign up

Export Citation Format

Share Document