Recent advances in the continuous fractional component Monte Carlo methodology
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Title
Recent advances in the continuous fractional component Monte Carlo methodology
Authors
Keywords
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Journal
MOLECULAR SIMULATION
Volume -, Issue -, Pages 1-20
Publisher
Informa UK Limited
Online
2020-10-16
DOI
10.1080/08927022.2020.1828585
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- (2017) Brian Yoo et al. LANGMUIR
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- (2017) Ahmadreza Rahbari et al. MOLECULAR SIMULATION
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- (2016) Ariana Torres-Knoop et al. Journal of Physical Chemistry C
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- (2016) Mahinder Ramdin et al. Journal of Computational Science
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- (2015) Mahinder Ramdin et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
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- (2011) Filip Moučka et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Vladimir Alvarado et al. Energies
- High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005–2008)
- (2010) José M.S. Fonseca et al. FLUID PHASE EQUILIBRIA
- Progress and Outlook in Monte Carlo Simulations
- (2010) Doros N. Theodorou INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Industrial Requirements for Thermodynamics and Transport Properties
- (2010) Eric Hendriks et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Molecular Simulations of CO2and H2Sorption into Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Confined in Carbon Nanotubes
- (2010) Wei Shi et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Wei Shi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular simulation of ammonia absorption in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N])
- (2009) Wei Shi et al. AICHE JOURNAL
- High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2000–2004)
- (2009) Ralf Dohrn et al. FLUID PHASE EQUILIBRIA
- Absorption of CO2in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations
- (2009) Xiaochun Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move
- (2008) Wei Shi et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]
- (2008) Wei Shi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Simulation and Regular Solution Theory Modeling of Pure and Mixed Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N])
- (2008) Wei Shi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
- (2008) C. Heath Turner et al. MOLECULAR SIMULATION
- How a century of ammonia synthesis changed the world
- (2008) Jan Willem Erisman et al. Nature Geoscience
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