Multiresolution Molecular Dynamics Simulations of Crystalline Nanofibrils
نویسندگان
چکیده
منابع مشابه
Molecular-dynamics simulations of interfaces between water and crystalline urea
Molecular-dynamics simulations of several water-crystalline urea interfaces have been performed. The structure and dynamics of water close to the urea crystal surface are discussed in terms of density profiles, positional and orientational distribution functions, and diffusion coefficients. The water structure close to the interface is strongly determined by the structure of the crystal surface...
متن کاملMechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations
We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latt...
متن کاملThe Dynamics of Non-Crystalline Silica: Insight from Molecular Dynamics Computer Simulations
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an Arrheniuslaw, with activation energies close to the experimental values, to a power-law dependence. We show that this crossover is related to the fact that at low ...
متن کاملMolecular Dynamics Study of Crystalline Molecular Gyroscopes
Molecular machines and rotors are important functional components in all living organisms, playing critical roles in processes such as muscle contraction, cell division, motility, supporting cellular metabolism, vesicle and neuronal transport, as well as signaling and energy processing in cellular membranes. 7 High efficiency, flexibility, and robustness of biological nanomachines have stimulat...
متن کاملMultiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials ✩
Multimillion atom molecular-dynamics (MD) simulations are performed to investigate dynamics of oxidation of aluminum nanoclusters and properties and processes in nanostructured silicon carbide (n-SiC) and nanostructured amorphous silica (n-a-SiO2). The simulations are based on reliable interatomic interactions that include both ionic and covalent effects. The simulations are carried out on para...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2011
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2010.12.1894