Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method

2006 ◽  
pp. 1149-1152
Author(s):  
Masanori Tachikawa ◽  
Motoyuki Shiga
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Isotope Effect ◽  
Path Integral ◽  
Molecular Dynamics Method ◽  
Charged Cluster ◽  
Cluster Complexes ◽  
Dynamics Method

J053033 An Analysis of Thermodynamic Properties of Cryogenic Hydrogen using Path Integral Centroid Molecular Dynamics Method

2012 ◽  
Vol 2012 (0) ◽  
pp. _J053033-1-_J053033-4
Author(s):  
Hiroki NAGASHIMA ◽  
Shin-ichi TSUDA ◽  
Nobuyuki TSUBOI ◽  
Mitsuo KOSHI ◽  
Koichi HAYASHI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Path Integral ◽  
Molecular Dynamics Method ◽  
Dynamics Method

scholarly journals Isotope Effect on the Thermal Conductivity of Graphene

2010 ◽  
Vol 2010 ◽  
pp. 1-5 ◽  
Author(s):  
Hengji Zhang ◽  
Geunsik Lee ◽  
Alexandre F. Fonseca ◽  
Tammie L. Borders ◽  
Kyeongjae Cho
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Electronic Structure ◽  
Isotope Effect ◽  
Random Distribution ◽  
Molecular Dynamics Method ◽  
Promising Application ◽  
Simulation Results ◽  
Atomic And Electronic Structure ◽  
Dynamics Method

The thermal conductivity (TC) of isolated graphene with different concentrations of isotope (C13) is studied with equilibrium molecular dynamics method at 300 K. In the limit of pure C12or C13graphene, TC of graphene in zigzag and armchair directions are ~630 W/mK and ~1000W/mK, respectively. We find that the TC of graphene can be maximally reduced by ~80%, in both armchair and zigzag directions, when a random distribution of C12and C13is assumed at different doping concentrations. Therefore, our simulation results suggest an effective way to tune the TC of graphene without changing its atomic and electronic structure, thus yielding a promising application for nanoelectronics and thermoelectricity of graphene-based nano device.

scholarly journals Molecular dynamics of water clusters and interaction potentials

2019 ◽  
Vol 484 (6) ◽  
pp. 659-662 ◽  
Author(s):  
E. D. Belega ◽  
D. N. Trubnikov
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Hydrogen Bonds ◽  
Potential Energy ◽  
Dynamic Characteristics ◽  
Interaction Potential ◽  
Water Clusters ◽  
Molecular Dynamics Method ◽  
Interaction Potentials ◽  
Dynamics Method

The molecular dynamics method was used to analyze the dynamic characteristics of water clusters in the solid and liquid phase. A criterion is proposed for choosing the interaction potential, which is based on the distributions of the potential energy of cluster molecules in different phases. The connection of the obtained distributions with the dynamics and structure of the hydrogen bonds’ net of the cluster is shown.

scholarly journals Quantum Spin Dynamics by Path Integral Centroid Molecular Dynamics Method

2000 ◽  
Vol 138 ◽  
pp. 533-534 ◽  
Author(s):  
Yasuteru Shigeta ◽  
Kenichi Kinugawa ◽  
Hidemi Nagao ◽  
Koji Ohta ◽  
Kizashi Yamaguchi
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Spin Dynamics ◽  
Quantum Spin ◽  
Molecular Dynamics Method ◽  
Dynamics Method
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