"Simulation Methods for Polymers". Monti- cello, New York (2004).M. Kotelyanskii and D. N. Theodorou, editors. Simulation Methods for Polymers. CRC Publishers, 2004.G. C. Rutledge. In Simulation Methods for Polymers; M. Kotelyanskii; D. N. Theodorou, Eds.; Marcel Dekker Inc.: New ...
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 ...
We have established methods to evaluate key properties that are needed to commercialize polyelectrolyte membranes for fuel cell electric vehicles such as water diffusion, gas permeability, and mechanical strength. These methods are based on coarse-graining models. For calculating water diffusion and gas ...
Numerical results demonstrate the effectiveness of the 3-D model and the corresponding numerical methods in this work, which can be used to predict the melt flow behaviors and material distribution in the process of sequential co-injection molding....
Methods such as TDFT, MC, MD, MM and AIMD are summarized. Localized/all-electron/PW basis functions, OPW, APW, LMTO, LAPW, pseudopotential (PAW, NCPP, USPP) approach within the framework of DFT, Al, SE, AIMD, introduced methodologies for electronic structure/properties calculations for the ...
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 ...
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 ...
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...
The model structure is formed based on an analysis of the cause-and-effect relationships in the technological and operation factors, and input parameters are determined using statistical methods. An example of deflected mode analysis for an adhesive joint is given....
For this reason, several methods have been proposed for representing the charge density for reciprocal space calculations on a mesh. This allows for a discretized solution to Poisson’s equation using FFTs and an overall time complexity of O(MlogM), where M is the number of k-space mesh ...