Phase transition in aluminum hydride nanoparticles coated with different atomic structures using molecular dynamics method

2021 ◽  
Vol 129 ◽  
pp. 105689
Author(s):  
Kaifeng Chen ◽  
Kunrong Zeng ◽  
Roozbeh Sabetvand
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Aluminum Hydride ◽  
Molecular Dynamics Method ◽  
Atomic Structures ◽  
Dynamics Method

scholarly journals Structures of Amorphous Silicate Dusts Simulated by Molecular Dynamics Method

1991 ◽  
Vol 126 ◽  
pp. 113-116
Author(s):  
A. Tsuchiyama ◽  
K. Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Ir Spectra ◽  
Cooling Rate ◽  
Molecular Dynamics Method ◽  
Dust Formation ◽  
Dust Density ◽  
Atomic Structures ◽  
Amorphous Silicate ◽  
Dynamics Method

AbstractAtomic structures of amorphous silicate dusts with the MgSiO3composition were simulated by molecular dynamics method as a function or the dust density based on the assumption that the density corresponds to cooling rate of dust formation. The SiO4tetrahedra are more polymerized with decreasing density, suggesting phase separation between SiO2-rich and MgO-rich components in less dense dusts formed by rapid condensation. A mode of atomic vibration probably due to the Si-0 bending is different in the amorphous silicates with different densities. This may cause changes of the 20 μm bands of IR spectra of silicate dusts with different cooling rates.

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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