Computer experiments on aqueous solutions. VI. Potential energy function for tert‐butyl alcohol dimer and molecular dynamics calculation of 3 mol % aqueous solution of tert‐butyl alcohol

1984 ◽  
Vol 81 (9) ◽  
pp. 4065-4073 ◽  
Author(s):  
Hideki Tanaka ◽  
Koichiro Nakanishi ◽  
Hidekazu Touhara
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Potential Energy ◽  
Energy Function ◽  
Computer Experiments ◽  
Potential Energy Function ◽  
Butyl Alcohol ◽  
Tert Butyl ◽  
Tert Butyl Alcohol ◽  
Dynamics Calculation

ON THE STRUCTURAL AND ENERGETIC FEATURES OF SMALL METAL CLUSTERS: Nin, Cun, Pdn, Ptn, AND Pbn; n=3–13

2004 ◽  
Vol 15 (06) ◽  
pp. 917-930 ◽  
Author(s):  
ZUHEIR EL-BAYYARI ◽  
HÜSEYIN OYMAK ◽  
HATICE KÖKTEN
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Function ◽  
Metal Clusters ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Empirical Potential ◽  
Dynamics Simulations

Using an empirical potential energy function parametrized for each of the Ni , Cu , Pd , Pt , and Pb systems, minimum-energy structures of Ni n, Cu n, Pd n, Pt n, and Pb n (n=3–13) microclusters have been determined by performing molecular-dynamics simulations. The structural and energetic features of the obtained microclusters have been investigated.

STRUCTURAL PROPERTIES OF CARBON NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (03) ◽  
pp. 367-373 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Potential Energy ◽  
Computer Simulations ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Dynamics Simulations ◽  
Body Potential

The formation of carbon nanorods from various types of carbon nanotubes has been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formed from carbon nanotubes with different chirality is not stable even at low temperature.

Molecular dynamics simulation on the out‐of plane thermal conductivity of single‐crystal silicon thin films

2005 ◽  
Vol 77 (6) ◽  
pp. 475-477 ◽  
Author(s):  
Guoqiang Wu ◽  
Zhaowei Sun ◽  
Xianren Kong ◽  
Dan Zhao
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Linear Approximation ◽  
Energy Function ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Content Type ◽  
Thermal Conductivities

PurposeCombining the characteristic of satellite “minisize nucleus” non‐equilibrium molecular dynamics (NEMD) method is used. We select corresponding Tersoff potential energy function to build model and, respectively, simulate thermal conductivities of silicon nanometer thin film.Design/methodology/approachNEMD method is used, and the corresponding Tersoff potential energy function is used to build model.FindingsThe thermal conductivities of silicon nanometer thin film are markedly below the corresponding thermal conductivities of their crystals under identical temperature. The thermal conductivities are rising with the increase of thickness of thin film; what's more, the conductivities have a linear approximation with thickness of the thin film.Research limitations/implicationsIt is difficult to do physics experiment.Practical implicationsThe findings have some theory guidance to analyze satellite thermal control.Originality/valueThe calculation results of thermal conductivities specify distinct size effect. The normal direction thick film thermal conductivity of silicon crystal declines with the increasing temperature. The thermal conductivities are rising with the increase of thickness of thin film; what's more, the conductivities have a linear approximation with thickness of the thin film.

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