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JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 06/2015, Volume 142, Issue 23, p. 234704
Journal Article
CHEMPHYSCHEM, ISSN 1439-4235, 12/2017, Volume 18, Issue 23, pp. 3485 - 3497
Journal Article
Electrochimica Acta, ISSN 0013-4686, 09/2018, Volume 285, pp. 393 - 404
Two amino acid ionic liquids (AAILs) were investigated by molecular dynamics simulation to get effect of polar group at bulk of liquid and adsorb layer of... 
Electric double layer | Supercapacitor | Potential of zero charge | Molecular dynamics simulation | Amino acid ionic liquid | ELECTROCHEMISTRY | CATION-ANION INTERACTION | TRANSPORT-PROPERTIES | GRAPHENE | MOLECULAR-DYNAMICS SIMULATION | TEMPERATURE | INTERFACE | ELECTROCHEMICAL SUPERCAPACITORS | FORCE-FIELD | DIFFERENTIAL CAPACITANCE | INSIGHTS
Journal Article
Applied Surface Science, ISSN 0169-4332, 10/2018, Volume 456, pp. 318 - 327
Effect of external field on CO adsorption into graphene oxide framework (GOF) was studied by molecular dynamics simulation. Two regimes of electric and... 
Angle distribution function | Langmuir | Spatial distribution function | Selectivity | Molecular dynamics simulation
Journal Article
Applied Surface Science, ISSN 0169-4332, 06/2018, Volume 443, pp. 198 - 208
Journal Article
Electrochimica Acta, ISSN 0013-4686, 09/2018, Volume 285, p. 393
Two amino acid ionic liquids (AAILs) were investigated by molecular dynamics simulation to get effect of polar group at bulk of liquid and adsorb layer of... 
Electric double layer | Dynamic tests | Anions | Hydrogen bonds | Graphene | Molecular dynamics | Ionic liquids | Amino acids | Electrolytes | Microstructure | Free energy
Journal Article
Applied Surface Science, ISSN 0169-4332, 10/2018, Volume 456, pp. 318 - 327
CO2 adsorption at the presence of external strong electric filed at y-direction shows a significant combined distribution function as well as spatial... 
Spatial distribution function | Selectivity | Molecular dynamics simulation | Angle distribution function | Langmuir | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | CHEMISTRY, PHYSICAL | THERMOSTAT | MOLECULAR-DYNAMICS SIMULATION | CARBON NANOTUBES | MATERIALS SCIENCE, COATINGS & FILMS
Journal Article
Applied Surface Science, ISSN 0169-4332, 10/2018, Volume 456, p. 318
Effect of external field on CO.sub.2 adsorption into graphene oxide framework (GOF) was studied by molecular dynamics simulation. Two regimes of electric and... 
Magnetization | Adsorption | Graphene | Analysis | Graphite | Molecular dynamics | Magnetic fields | Electric fields
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 12/2019, Volume 21, Issue 45, pp. 25080 - 25089
A large system containing heteropoly acids (HPAs) and Nafion (R) 117 was simulated and studied to verify whether the additive particles affect the formation of... 
ELECTROLYTE | TRANSPORT-PROPERTIES | PHOSPHOTUNGSTIC ACID | NAFION MEMBRANES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROTON-EXCHANGE MEMBRANES | CHEMISTRY, PHYSICAL | FUEL-CELLS | MOLECULAR-DYNAMICS SIMULATIONS | COMPOSITE MEMBRANES | ATOMISTIC SIMULATION | HYBRID MEMBRANES
Journal Article
Desalination, ISSN 0011-9164, 04/2018, Volume 432, pp. 55 - 63
Effect of electric or magnetic field on desalination efficiency was studied by molecular dynamics simulation. A restricted double-walled carbon nanotube (CNT)... 
Molecular dynamics | Electric field | Magnetization | Water flow rate | Desalination | ENERGY | CARBON NANOTUBE | WATER DESALINATION | WATER RESOURCES | MOLECULAR-DYNAMICS SIMULATION | ENGINEERING, CHEMICAL | TRANSPORT | NANOCOMPOSITE MEMBRANES | ION-SEPARATION | REJECTION | NANOPOROUS GRAPHENE | FABRICATION
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 45, pp. 25080 - 25089
A large system containing heteropoly acids (HPAs) and Nafion® 117 was simulated and studied to verify whether the additive particles affect the formation of... 
Domains | Membranes | Water chemistry | Hydration | Hydrophilicity | Morphology | Percolation
Journal Article
ISSN 1463-9076, 12/2018, Volume 2, Issue 47, pp. 29778 - 29789
A perfluorosulfonic acid (PFSA) membrane, i.e. Nafion® 117, was doped with the heteropoly salts (HPS) Cs 3 PW 12 O 40 , Rb 3 PW 12 O 40 , and (NH 4 ) 3 PW 12 O... 
Journal Article
Desalination, ISSN 0011-9164, 04/2017, Volume 407, pp. 103 - 115
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 47, pp. 29778 - 29789
A perfluorosulfonic acid (PFSA) membrane, i.e. Nafion (R) 117, was doped with the heteropoly salts (HPS) Cs3PW12O40, Rb3PW12O40, and (NH4)(3)PW12O40. Also,... 
MOLECULAR-DYNAMICS | HETEROPOLY ACIDS | TRANSPORT | NAFION MEMBRANE | PHOSPHOTUNGSTIC ACID | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | SILICA | ATOMISTIC SIMULATION | COMPOSITE MEMBRANES
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 12/2018, Volume 20, Issue 47, pp. 29778 - 29789
A perfluorosulfonic acid (PFSA) membrane, i.e. Nafion® 117, was doped with the heteropoly salts (HPS) Cs3PW12O40, Rb3PW12O40, and (NH4)3PW12O40. Also,... 
Journal Article
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