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Description
  • Popsali jsme novou rychlou a robustní numerickou metodu pro řešení Ornsteinovy-Zernikeho rovnice a otestovali ji na směsi tuhých dvojatomových molekul. Metoda kombinuje přímé iterace a algoritmus Newton-GMRES. Spočítali jsme dodatkový objem směsi tuhých symetrických dvouatomových molekul s redukovanými délkami L*=0.3 a 0.6 a srovnali se počítačovými simulacemi a několika stavovými rovnicemi včetně viriálového rozvoje do B_5 (cs)
  • A new fast and robust numerical method of solving the Omstein-Zernike integral equation is described and tested on the binary mixture of hard diatomic molecules. The method combines direct iterations and the Newton-GMRES algorithm. Excess volumes of a mixture of hard homonuclear dumbbells with reduced elongations L*=0.3 and 0.6 are calculated and compared to computer simulations and several equations of state including the virial expansion up to B_5.
  • A new fast and robust numerical method of solving the Omstein-Zernike integral equation is described and tested on the binary mixture of hard diatomic molecules. The method combines direct iterations and the Newton-GMRES algorithm. Excess volumes of a mixture of hard homonuclear dumbbells with reduced elongations L*=0.3 and 0.6 are calculated and compared to computer simulations and several equations of state including the virial expansion up to B_5. (en)
Title
  • Excess volume of homonuclear diatomic mixtures
  • Excess volume of homonuclear diatomic mixtures (en)
  • Dodatkový objem směsí tuhých symetrických dvojatomových molekul (cs)
skos:prefLabel
  • Excess volume of homonuclear diatomic mixtures
  • Excess volume of homonuclear diatomic mixtures (en)
  • Dodatkový objem směsí tuhých symetrických dvojatomových molekul (cs)
skos:notation
  • RIV/60461373:22340/06:00016723!RIV07-MSM-22340___
http://linked.open.../vavai/riv/strany
  • 22-28
http://linked.open...avai/riv/aktivita
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  • P(LC512)
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  • 1
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  • 474956
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  • RIV/60461373:22340/06:00016723
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  • homonuclear diatomic; excess volume; Ornstein-Zernike; Newton-GMRES; NITSOL; virial coefficient; integral-equation; nonlinear-systems (en)
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  • NL - Nizozemsko
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  • [F24D78CF4B87]
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  • Journal Mol.Liq.
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  • 125
http://linked.open...iv/tvurceVysledku
  • Kolafa, Jiří
  • Labík, Stanislav
  • Morávek, Pavel
  • Hujo, Tomáš
issn
  • 0167-7322
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  • 22340
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