نتایج جستجو برای: md simulations

تعداد نتایج: 275658  

Journal: :Physical chemistry chemical physics : PCCP 2013
Rajdeep Singh Payal Sundaram Balasubramanian

Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]-[C4mim][Cl] and [C4mim][PF6]-[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anio...

Journal: :Mapta Journal of Mechanical and Industrial Engineering (MJMIE) 2021

Journal: :Physical chemistry chemical physics : PCCP 2015
Hidenori Higashi Takuya Tokumi Christopher J Hogan Hiroshi Suda Takafumi Seto Yoshio Otani

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Tw...

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