Simulation Methods for Polymers, Marcel Dekker: New York, 2004.K. Binder, M. Mu¨ller, J. Baschngel, Polymer models on the lattice, in: M. Kotelyanskii, D.N. Theodorou (Eds), Simulation methods for polymers, Marcel Dekker, New York, 2004, 125-146....
Dimension of ring polymers in bulk studied by Monte-Carlo simulation and self-consistent theory Monte Carlo methodsosmosispolymer meltstopologyComputer simulation of liquid structurePolymer melts and blendsDiffusion and thermal diffusion... J Suzuki,A Takano,T Deguchi,... - 《Journal of Chemical Physic...
Applications of reactive molecular dynamics to the study of the thermal decomposition of polymers and nanoscale structures The application of quantum mechanics and molecular simulation methods can yield new insights into the thermal reactivity of large molecules and nanoscale s... MR Nyden,SI Stoliarov...
Fig. 1Illustration of the bridge role of computer simulation in the epistemology of theory and experiment for polymer science.In the above frame, there list various-scale methods and common principles (in brackets) of computer simulation of ...
Models based on machine learning, including CNN, DNN, and GRNN, were selected as the basis for modeling and analysis performed in this study. Also, the hyper-parameters of these methods have been fine-tuned with the help of an algorithm called Bat algorithm, which comes from nature ...
For this reason, the cross-linking methods similar to our cross-linking method have been widely used in MD simulation of thermoset polymers [33–35]. In order to confirm the validity our modeling method in thermal conductivity, the effective thermal conductivities obtained from the representative ...
Simulation methods and model preparation To select the appropriate binder candidates for the Pt/C in catalyst layers, we performed DFT calculations to determine the adsorption energy between the binder candidate polymers and the components of the catalyst layers, such as the carbon surface and the Pt...
2. Simulation methods GCMC simulations were performed to calculate the adsorption properties of the drugs such as: adsorption isotherm, isosteric heats of adsorption and probability distribution plots. MD simulation was used to investigation of atom-atom radial distribution function. Structural information ...
There are three primary methods for simulating self-heating effects in electronic devices: thermal simulation, electro-thermal simulation, and electro-thermal-mechanical simulation [105]. Thermal simulation provides the most straightforward solution by solving for the temperature distribution of the device ...
QuantumATK atomic-scale modeling software enables large-scale and thus more realistic material simulations, integrating multiple simulation methods, ranging from ab initio DFT to semi-empirical and classical force fields analysis, into an easy-to-use platform. QuantumATK accelerates semiconductor and mater...