نتایج جستجو برای: Coarse-grained model

تعداد نتایج: 2136825  

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 2016
seyed mahmood fatemi masumeh foroutan

we performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. for the salty water, an interface in nanoscale was used. for both systems, the freezing behavior of water molecules was studied using some qualities such as density, total en...

Journal: :Physical Review Letters 2004

Journal: :Journal of Molecular Modeling 2017

Journal: :Journal of chemical theory and computation 2012
S Y Mashayak N R Aluru

We propose a coarse-grained potential model to predict the concentration and potential profiles of confined water. In this model, we represent one water molecule with one coarse-grained bead, such that the interactions between the coarse-grained beads are given by isotropic two-body potentials. Due to the inherent inhomogeneity of the confined water microstructure, we find that a single spatial...

Journal: :The Journal of chemical physics 2007
Elaine R Chan Alberto Striolo Clare McCabe Peter T Cummings Sharon C Glotzer

A coarse-grained model has been developed for simulating the self-assembly of nonyl-tethered polyhedral oligomeric silsesquioxane (POSS) nanoparticles in solution. A mapping scheme for groups of atoms in the atomistic molecule onto beads in the coarse-grained model was established. The coarse-grained force field consists of solvent-mediated effective interaction potentials that were derived via...

بختیاری, سمیه, صفی‌پور, محمد, عباسلو, حکیمه,

In Iran, a large extent of the soils and water are facing with salinity; so the geotechnical properties of arid and saline soils are important for engineering design. In this study, the effects of salinity on geotechnical properties of fine-grained and coarse-grained soils containing fibrous clay minerals have been studied. The results showed that salinity was mostly a flocculated agent in fine...

Dependency parsing is a way of syntactic parsing and a natural language that automatically analyzes the dependency structure of sentences, and the input for each sentence creates a dependency graph. Part-Of-Speech (POS) tagging is a prerequisite for dependency parsing. Generally, dependency parsers do the POS tagging task along with dependency parsing in a pipeline mode. Unfortunately, in pipel...

Journal: :The Journal of Physical Chemistry B 2004

Journal: :Nucleic Acids Research 2017

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