About: Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4     Goto   Sponge   NotDistinct   Permalink

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Description
  • Thermal properties and structures of the water cluster containing fifteen molecules, either pure or doped with methane, are studied via classical parallel tempering Monte Carlo calculations in the isothermal-isobaric ensemble. The main emphasis is on structural transformations the cluster undergoes with increasing temperature and pressure. A simple TIP4P interaction model is employed for water and the unified-atom approximation with a Lennard-Jones potential is used to model the methane-water interaction. The results are compared with the data obtained recently for zero temperature via evolutionary algorithm calculations
  • Thermal properties and structures of the water cluster containing fifteen molecules, either pure or doped with methane, are studied via classical parallel tempering Monte Carlo calculations in the isothermal-isobaric ensemble. The main emphasis is on structural transformations the cluster undergoes with increasing temperature and pressure. A simple TIP4P interaction model is employed for water and the unified-atom approximation with a Lennard-Jones potential is used to model the methane-water interaction. The results are compared with the data obtained recently for zero temperature via evolutionary algorithm calculations (en)
Title
  • Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4
  • Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4 (en)
skos:prefLabel
  • Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4
  • Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4 (en)
skos:notation
  • RIV/61988987:17310/12:A13016LX!RIV13-MSM-17310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED1.1.00/02.0070), S, Z(MSM6198910027)
http://linked.open...iv/cisloPeriodika
  • 44
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Ofiala, Ambani
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 174311
http://linked.open...ai/riv/idVysledku
  • RIV/61988987:17310/12:A13016LX
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • NPT; high pressures; parallel tempering; Monte Carlo; water clusters (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [0809A4513E8E]
http://linked.open...i/riv/nazevZdroje
  • PHYS CHEM CHEM PHYS
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 14
http://linked.open...iv/tvurceVysledku
  • Kalus, René
  • Ofiala, Ambani
  • Vítek, Aleš
http://linked.open...ain/vavai/riv/wos
  • 000310153300031
http://linked.open...n/vavai/riv/zamer
issn
  • 1463-9076
number of pages
http://localhost/t...ganizacniJednotka
  • 17310
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