Small systems composed of 10 molecules of poly- p -xylylene or a TiO 2 cluster (rutile) surrounded by 10 molecules of poly- p -xylylene are modeled via the method of molecular dynamics. The thermodynamic characteristics, structure, and mobility of poly- p -xylylene chains in the model ...
Powerful workflows for molecular simulation, machine learning, and data analysis Dedicated customer support and extensive training resources Predict key properties to drive polymer development & design Design new monomers, gain a deeper understanding of polymer synthesis and degradation, and improve polymer ...
Ma Y, Yuan X, Jiang R, Liao J, Yu R, Chen Y, Liao L (2023) Molecular dynamic and dissipative particle dynamic simulation on the miscibility of NR/CR blends. Polymers 15(4):856. https://doi.org/10.3390/polym15040856 Article CAS PubMed PubMed Central Google Scholar Xi Y, Fukuzawa ...
Molecular dynamics simulation of solution structure and dynamics of aqueous sodium chloride solutions from dilute to supersaturated concentration Constant-temperature and constant-pressure (NpT) molecular dynamics simulations were performed to study the effects of salt concentration ranging from dilu... H Uch...
Molecular dynamics simulation of SWCNT–polymer nanocomposite and its constituents Elastic and engineering properties of nanoparticle enhanced composites and their constituents (matrix, reinforcement and interface) are calculated. The nan... A Al-Ostaz,G Pal,PR Mantena,... - 《Journal of Materials Sci...
With an increase of the sliding speed, fluctuations in frictional forces reduced in both magnitude and periodicity, leading to dynamic frictional behavior. While "brushing" remained prevalent, two additional irreversible mechanisms, "combing" and "chain scission", of molecular chains were observed when...
A rather long simulation of duration 10 s is performed on a polyethylene-like simple polymer model containing either oxygen molecules or helium atoms as a diffusant. Dynamic properties evaluated for these diffusants are the mean-square displacement, the van Hove self correlation function, and the ...
Molecular dynamics simulation of a generic polymer model is applied to study melts of polymers with dierent types of intrinsic stiness. Important static observables of the single chain such as gyration radius or persistence length are determined. Additiona ...
A molecular dynamics simulation is employed to investigate the effects of nano-SiO particles on the properties of polyvinyl alcohol (PVA)/poly(vinyl pyrrolidone) (PVP) blends and demonstrate the interaction mechanism of nano-SiO particles in blend systems. Six blend systems with di...
Crystalline polysaccharides, which are abundant in nature, can be transformed into highly functional materials. However, the molecular basis for the formation of higher-order structures remains incompletely understood. Computer simulation is an advanced tool for modeling macromolecular structures, with atomist...