Vibrational distribution and dynamics study of the HCN(v1, v2, v3) product in the CN + CH4 hydrogen abstraction reaction
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2155-2
Abstract: A dynamics study of the collisions between the cyano radical and methane is performed at twelve collision energies, between 0.5 and 10.0 kcal mol−1. Using quasi-classical trajectory calculations on an analytical full-dimensional potential energy surface (PES-2017), the… read more here.
Keywords: dynamics study; product; hcn product; collision ... See more keywords
Molecular dynamics study of T = 3 capsid assembly
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biological Physics"
DOI: 10.1007/s10867-018-9486-7
Abstract: Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T = 3 virus capsid. Three kinds of particle, differing only slightly in shape, are… read more here.
Keywords: study capsid; dynamics study; molecular dynamics; capsid assembly ... See more keywords
Swelling pressure of Na- and Ca-montmorillonites in saline environments: A molecular dynamics study
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.110511
Abstract: Abstract The swelling pressure of bentonite clay is an important characteristic that influences its use in nuclear waste disposal repositories. A molecular dynamics study was performed to investigate the influence of salt solutions of different… read more here.
Keywords: dynamics study; pressure montmorillonites; molecular dynamics; swelling pressure ... See more keywords
A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.046
Abstract: Abstract We have used the Naval Research Lab (NRL) tight-binding (TB) method to study the electronic and mechanical properties of the noble metals. In order to perform molecular dynamics simulations, we used new TB parameters… read more here.
Keywords: tight binding; dynamics study; molecular dynamics; binding molecular ... See more keywords
Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109773
Abstract: Abstract The solid-liquid phase equilibria as a function of temperature and composition has been computed for the Fe-Mn system using a semi-grand canonical Monte Carlo technique. Interaction between atoms were modeled using a second nearest… read more here.
Keywords: dynamics study; thermodynamic kinetic; study thermodynamic; molecular dynamics ... See more keywords
Molecular dynamics study on interface formation and bond strength of impact-welded Mg-steel joints
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109988
Abstract: Abstract It was recently demonstrated that the vaporizing foil actuator welding (VFAW) method can directly join immiscible magnesium and steel alloys without coating or a third chemical element based intermetallic compound layer. The VFAW Mg/steel… read more here.
Keywords: strength; dynamics study; molecular dynamics; impact ... See more keywords
Molecular dynamics study of the mechanical properties of polydisperse pressure-sensitive adhesives
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Adhesion and Adhesives"
DOI: 10.1016/j.ijadhadh.2019.04.006
Abstract: Abstract Amorphous polymers are one of the primary materials used in pressure sensitive adhesives (PSAs). Their design can be aided by a better understanding of the mechanisms governing the molecular and mesoscopic scale behavior. This… read more here.
Keywords: crosslinking densities; pressure sensitive; dynamics study; sensitive adhesives ... See more keywords
ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Analytical and Applied Pyrolysis"
DOI: 10.1016/j.jaap.2019.05.009
Abstract: Abstract Thermal fragmentation of carbonyl compounds is important in bio-oil pyrolysis and combustion. This paper presents pyrolysis simulations of cyclohexanone with ReaxFF-MD. Annealing simulations were performed using LAMMPS and reactions analyses were carried out by… read more here.
Keywords: cyclohexanone reaxff; dynamics study; molecular dynamics; cyclohexanone ... See more keywords
Ab-initio molecular dynamics study of lanthanides in liquid sodium
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2016.11.028
Abstract: Abstract To mitigate the fuel cladding chemical interaction (FCCI) phenomena in liquid sodium cooled fast reactors, a fundamental understanding of the lanthanide (Ln) transport through liquid Na Cs filled pores in U Zr fuel is… read more here.
Keywords: dynamics study; molecular dynamics; sodium; lanthanides liquid ... See more keywords
Atomistic molecular dynamics study on the influence of high temperatures on the structure of peptide nanomembranes candidates for organic supercapacitor electrode
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116126
Abstract: Abstract Recently, a series of organic structures formed by peptide self-assembly have been reported, among which stand out the peptide nanomembranes with promising applications in the energy storage field. In these applications, the nanomembranes can… read more here.
Keywords: atomistic molecular; dynamics study; study influence; molecular dynamics ... See more keywords
Molecular Dynamics Study on CO2 Foam Films with Sodium Dodecyl Sulfate: Effects of Surfactant Concentration, Temperature, and Pressure on the Interfacial Tension
Sign Up to like & getrecommendations! Published in 2020 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.0c00965
Abstract: CO2 foam flooding technology can be used for geological storage of greenhouse gas CO2 while enhancing oil recovery. In this paper, we performed molecular dynamics simulations for the CO2 foam film ... read more here.
Keywords: study co2; dynamics study; molecular dynamics; foam ... See more keywords