Browsing by Subject "Molecular dynamics"

Now showing items 21-27 of 27

    • Molecular simulations in upstream applications 

      Elbashier, Elkhansa; Carchini, Giuliano; Saad, Mohammed; Hussein, Ibnelwaleed A.; Berdiyorov, Golibjon R.; ... more authors ( Elsevier , 2023 , Book chapter)
      The development of powerful computers and molecular simulation has allowed researchers to use them to get useful information about electronic properties related to chemical and physical interactions at the molecular level. ...

    • Nanowetting of Graphene by Ionic Liquid Droplets 

      Herrera, C.; Garcia, G.; Atilhan, M.; Aparicio, S. ( American Chemical Society , 2015 , Article)
      The behavior of nanodroplets formed by amino acid based 1-ethyl-3-methylimidazolium glycine ionic liquid on graphene sheets was studied using classic molecular dynamics. Nanodroplets of different sizes were analyzed, and ...

    • Physicochemical Insights on Alkylcarbonate-Alkanol Solutions 

      Alcalde, Rafael; Atilhan, Mert; Trenzado, Jose Luis; Aparicio, Santiago ( American Chemical Society , 2016 , Article)
      Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and ...

    • Properties of Dialkylcarbonate + 1-Alkanol Mixtures at the Vacuum Interface 

      Atilhan, Mert; Aparicio, Santiago ( American Chemical Society , 2016 , Article)
      The properties of solutions formed by dialkylcarbonate + 1-alkanol solutions are studied using classic molecular dynamics simulations. The effects of solution composition, temperature, and dialkylcarbonate type have been ...

    • Self-organization in ionic liquids: From bulk to interfaces and films 

      Shimizu, Karina; Tariq, Mohammad; Freitas, Adilson A.; Pádua, Agílio A. H.; Lopes, José N. C. ( Sociedade Brasileira de Quimica , 2016 , Article)
      In this contribution we present an overview on the relation between the complex structure of ionic liquids (ILs) and its impact in the field of surface science. The results herein described result mainly from modeling and ...

    • The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents 

      Garcia, G.; Atilhan, M.; Aparicio, S. ( Elsevier , 2015 , Article)
      The nanoscopic characteristics and macroscopic physicochemical properties of choline chloride:levulinic acid (1:2 mole ratio) deep eutectic solvent are analyzed from molecular dynamics simulations. Considering the ionic ...

    • Theoretical studies of methane adsorption on Silica-Kaolinite interface for shale reservoir application 

      Onawole A.T.; Nasser M.S.; Hussein I.A.; Al-Marri M.J.; Aparicio S. ( Elsevier B.V. , 2021 , Article)
      Shale gas is mostly made up of methane and is currently being exploited in fulfilling the world's energy demands. Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques are employed for understanding methane ...