[PDF] Top 20 High Temperature Graphite Simulations using Molecular Dynamics
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High Temperature Graphite Simulations using Molecular Dynamics
... Molecular dynamics techniques have been implemented to study the physical properties of graphite at temperatures spanning 0 K – 1800 ...a graphite-specific MD code based on the 2 nd generation ... See full document
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The Predicted Dielectric Constant of an Amorphous PVDF Changing with Temperature by Molecular Dynamics Simulations
... rotate around the main chain along the opposite direction, and the amorphous PVDF is polarized. At 300 K, the variation trend of polarization value is basically same under different electric field strengths of 0.025 V/Å ... See full document
13
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
... conventional molecular dynamics simulations to observe the structural properties of the PD-1 ...MD simulations and in silico mutagenesis, we expressed a list of hPD-1 mutants at HEK293T cells ... See full document
16
Simulating radiation damage cascades in graphite
... future simulations of cascades in graphite, sev- eral conclusions immediately present ...how temperature affects the evolution of the cascade and the associated relax- ation ...for graphite on ... See full document
11
Determining Critical Temperature Tc in a Molecular Dynamics-Simulated Glass Forming Ni0.8Zr0.2-System
... The MD simulations yield a periodic repetition of the atomic distributions with periodicity length L. Truncation of the Fourier integral in Eq.(27) leads to an oscillatory behavior of the partial structure factors ... See full document
9
Spectral Modifications of Graphene Using Molecular Dynamics Simulations
... the high-frequent peak has the same position in both struc- tures, the intensity of the prominent high-frequent vibra- tion is strongly reduced, if the fullerene is attached to the ... See full document
8
Molecular dynamic simulation of V176G mutation associated with Gerstmann–Sträussler–Scheinker at elevated temperature
... (GSS). Using molecular dynamics simulations; the denaturation of the prion structure with V176G at 500K was studied to identify the dynamics in structural properties such as salt ... See full document
7
Throughput Improvement of Molecular Dynamics Simulations Using Reconfigurable Computing
... a high-bandwidth MPP ...bandwidth. Using this performance model, we estimate that the next-generation FPGA devices will provide an additional speedup of greater than 2x beyond our current improvements for ... See full document
16
Thermostat Algorithms for Molecular Dynamics Simulations
... MD simulations. MD: molecular dynamics (generates a microcanonical ensemble, only shown for comparison); MC: Monte Carlo ...stochastic dynamics (with γ i > 0 for at least one atom; ...(and ... See full document
45
Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes
... room temperature ZT value is esti- mated to be ...CNTs using a nonequilibrium Green’s function approach ...nonequilibrium molecular dynamics simulations and NEGF method to study the ... See full document
7
Effect of Intrinsic Ripples on Elasticity of the Graphene Monolayer
... loading using molecular dynamics (MD) simulations with a focus on nonlinear behavior at a small ...increased temperature as the ripple amplitude ...as temperature, and substrate ... See full document
9
Effect of Terminal Groups of Dendrimers in the Complexation with Antisense Oligonucleotides and Cell Uptake
... to molecular dynamics simulations using the NAMD package [31] and CHARMM force ...All simulations were performed under NPT ensemble and periodic boundary condi- tions, using ... See full document
13
Thermal neutron scattering law calculations using ab initio molecular dynamics
... AIMD simulations of phonons in beryllium and graphite were performed using 5 × 5 × 5 supercells (250 atoms and 500 atoms respectively), as illustrated in ...AIMD simulations DFT ... See full document
6
Molecular Dynamics Simulation of Methane and Carbon Dioxide Permeation Through A Layered Inorganic Membrane
... ambient temperature where the separation was characterized by adsorption of carbon dioxide on pore ...work, molecular dynamics (MD) simulation method is used to study the effect of structural ... See full document
9
Molecular dynamics simulations in graphite and carbon materials
... cascade simulations through graphite produced results in agreement with previous literature [49] [106] and have shown graphite cascades are direc- tionally ...during simulations and the ... See full document
233
High-throughput of measure-preserving integrators for constant temperature molecular dynamics simulations on GPUs
... the temperature constant is through of the tools called a thermostat algorithms ...improve simulations at the canonical ensemble have been suggested in the literature ...different temperature ranges ... See full document
12
Molecular dynamics simulations of mass transfer due to a temperature gradient
... linear temperature gradient, while the z-direction is periodic for all ...the temperature, pressure and density profiles along the system, although it does not significantly affect the absolute values at ... See full document
11
Analyzing Temperature Dependence of Diphtheria Toxin Structure and Stability Using Molecular Dynamics Simulations
... higher temperature (320 K) decreased in comparison with the lower temperature (310 ...the temperature shift due to the protein structural ...Therefore, temperature as an important factor ... See full document
5
High-Temperature unfolding of a trp-Cage mini-protein: a molecular dynamics simulation study
... Understanding the mechanisms behind protein folding, which is one of the most fundamental biochemical proc- esses, is proving to be a challenging task for biochemists and biophysicists. Recent developments in ... See full document
5
Towards Predictive Molecular Dynamics Simulations of DNA: Role of Electrostatics and of the Cell Environment.
... simulation using monopoles (charges) ...SANDER molecular dynamics module of AMBER6 and AMBER 7, (Case, 2002, Pearlman, 1995) together with a Car-Parrinello scheme for the computation of the induced ... See full document
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