Simulation of a nonequilibrium phase transition initiated by the volumetric heat source using a molecular dynamics method

2016 ◽  
Author(s):  
S. Yu. Korostelev ◽  
S. G. Psakhie ◽  
E. E. Slyadnikov ◽  
I. Yu. Turchanovskii
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Heat Source ◽  
Molecular Dynamics Method ◽  
Nonequilibrium Phase Transition ◽  
Nonequilibrium Phase ◽  
Volumetric Heat Source ◽  
Dynamics Method

scholarly journals Фазы в октамере воды: молекулярный подход

2017 ◽  
Vol 12 (2) ◽  
pp. 487-495 ◽  
Author(s):  
Е.Д. Белега ◽  
E.D. Belega
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Interaction Potential ◽  
Point Of View ◽  
Molecular Dynamics Method ◽  
Dynamical Characteristics ◽  
Different Types ◽  
Dynamics Method

Results of modeling of phases and phase transition in the water octamer with TIP4P interaction potential from molecular point of view are presented. In the study the molecular dynamics method was applied. The advantage of using the dynamical characteristics of individual molecules in the cluster is shown, particularly, the distribution of the potential energy, to identify the phase of the cluster. The criteria for solid like and liquid like phases in the octamer are suggested and the connection isomer’s structures with dynamics are discussed. The role of different types of H-bonds (DDA- and DAA-type) in dynamical characteristics of the cluster is clarified.

Study on Interactive Multi-resolution Molecular Dynamics Method

2000 ◽  
Vol 20 (1Supplement) ◽  
pp. 43-46
Author(s):  
Ken-ichi SAITOH ◽  
Takashi DOI ◽  
Masao KOMAYA ◽  
Takehiko INABA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method
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