An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

2018 ◽  
Vol 551 ◽  
pp. 227-231 ◽  
Author(s):  
Antonio Benedetto ◽  
Pietro Ballone
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Liquid Water ◽  
Room Temperature ◽  
Phospholipid Bilayers ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Water Solutions

Atomistic reverse nonequilibrium molecular dynamics simulation of the viscosity of ionic liquid 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]

2018 ◽  
Vol 20 (33) ◽  
pp. 21544-21551 ◽  
Author(s):  
Rouhollah Safinejad ◽  
Nargess Mehdipour ◽  
Hossein Eslami
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Shear Viscosity ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Temperature Range ◽  
Nonequilibrium Molecular Dynamics Simulation

The shear viscosity of room-temperature ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] is calculated over a temperature range 298–353 K, using the reverse nonequilibrium molecular dynamics simulation technique.

scholarly journals Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study

2018 ◽  
Vol 20 (17) ◽  
pp. 11976-11986 ◽  
Author(s):  
A. J. O'Malley ◽  
M. Sarwar ◽  
J. Armstrong ◽  
C. R. A. Catlow ◽  
I. P. Silverwood ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Zeolite Catalysts ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Nh3 Scr ◽  
Small Pore ◽  
Quasielastic Neutron ◽  
Quasielastic Neutron Scattering

Neutron scattering and simulation studies reveal important consistencies and differences in ammonia mobility in small pore NH3-SCR zeolite catalysts.

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