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Molecular Dynamics Calculation of Thermal Conductivity
"... Abstract. We have used classical molecular dynamics based on the Brenner potential to calculate the thermal conductivity of rectangular graphene nanoribbons up to 30 nm long. We have employed the Debye model to make the quantum correction of the classical molecular dynamics temperature. The calculat ..."
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Abstract. We have used classical molecular dynamics based on the Brenner potential to calculate the thermal conductivity of rectangular graphene nanoribbons up to 30 nm long. We have employed the Debye model to make the quantum correction of the classical molecular dynamics temperature
MOLECULAR DYNAMICS CALCULATIONS OF MICROCLUSTER PROPERTIES
"... Rksumk. Les propriktks structurales et thermodynamiques des microclusters a 2 et 3 dimensions ont ktk etudikes par la technique de la dynamique molkculaire. Cette technique dome en principe pour chaque taille de cluster la configuration atomique de plus basse knergie libre. La fonction d'ktat ..."
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sont rkvkl6s &re dkpendants de la taille du cluster aussi bien que de la structure de la phase solide. Abstract.The structural and thermodynamic properties of microclusters in two and three dimensions have been investigated by means of the molecular dynamics technique. This technique in principle
Rattle : a ”velocity” version of the Shake algorithm for molecular dynamics calculations
 J. Comput. Phys
, 1983
"... An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with internal constraints is presented. The algorithm is similar to SHAKE, which is one of the standard methods for performing such calculations. RATTLE calculates the positio ..."
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Cited by 161 (0 self)
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An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with internal constraints is presented. The algorithm is similar to SHAKE, which is one of the standard methods for performing such calculations. RATTLE calculates
Molecular Dynamics Calculations of InSb Thermal Conductivity
"... Abstract. Equilibrium and nonequilibrium molecular dynamics calculations of thermal conductivity coefficient are presented for bulk systems of InSb, using an effective two and threebody inter atomic potential which demonstrated to be very transferable. In the calculations, the obtained coefficien ..."
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Abstract. Equilibrium and nonequilibrium molecular dynamics calculations of thermal conductivity coefficient are presented for bulk systems of InSb, using an effective two and threebody inter atomic potential which demonstrated to be very transferable. In the calculations, the obtained
Molecular Dynamics Calculation of the Thermal Conductivity of Vitreous Silica
"... We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat transport are used directly in the simulation box. The ca ..."
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Cited by 14 (0 self)
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We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat transport are used directly in the simulation box
Molecular Dynamics Calculation of Critical Point of Nickel
, 2005
"... The critical point of nickel and the phase diagram near the critical point are numerically evaluated using molecular dynamics (MD) computations. Thermodynamic states on the phase diagram are calculated for a homogeneous material at equilibrium states. Isothermal lines on p–v diagrams are construct ..."
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Cited by 2 (1 self)
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The critical point of nickel and the phase diagram near the critical point are numerically evaluated using molecular dynamics (MD) computations. Thermodynamic states on the phase diagram are calculated for a homogeneous material at equilibrium states. Isothermal lines on p–v diagrams are con
Attributes of Molecular Dynamics Calculations: Accounting for CPU Cycles
, 1997
"... Molecular dynamics is a widely used simulation method, which, together with electronic structure methods, quantum dynamics, and Brownian dynamics, plays an important role in modeling processes at the atomic level. Molecular dynamics is also a widely studied method. To model systems more accurately a ..."
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Molecular dynamics is a widely used simulation method, which, together with electronic structure methods, quantum dynamics, and Brownian dynamics, plays an important role in modeling processes at the atomic level. Molecular dynamics is also a widely studied method. To model systems more accurately
Molecular dynamics calculations of Nmethylpyrrolidone in liquid water
, 1998
"... A comprehensive molecular dynamics study has been carried out on the structural and dynamical behaviour of Nmethylpyrrolidone (MeP) in water. The impetus for these calculations derives from the growing interest in kinetic hydrate inhibitors, of which polyvinylpyrrolidone (PVP) is the prototype. Stu ..."
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A comprehensive molecular dynamics study has been carried out on the structural and dynamical behaviour of Nmethylpyrrolidone (MeP) in water. The impetus for these calculations derives from the growing interest in kinetic hydrate inhibitors, of which polyvinylpyrrolidone (PVP) is the prototype
Parallel Computing for 4atomic Molecular Dynamics Calculations
, 2006
"... We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors according to the value of the momentum quantum number J and its p ..."
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We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors according to the value of the momentum quantum number J and its
Results 1  10
of
2,120,537