A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions

2014 ◽  
Vol 161 (2) ◽  
pp. 541-550 ◽  
Author(s):  
Hiromichi Yanagihara ◽  
Igor Stanković ◽  
Fredrik Blomgren ◽  
Arne Rosén ◽  
Ichiro Sakata
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Fuel Droplet ◽  
Ambient Conditions

Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation

2010 ◽  
Vol 75 (4) ◽  
pp. 405-424 ◽  
Author(s):  
Ariel A. Chialvo ◽  
J. Michael Simonson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ion Pair ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ambient Conditions ◽  
Order Difference ◽  
Weighted Distribution ◽  
First Order ◽  
Cation Charge

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron-weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined the partial contributions to the neutron-weighted distribution functions, to identify the main contributing peaks of the corresponding radial distribution functions, and the effect of the contact ion-pair configuration on the resulting water’s hydrogen coordination around the sulfate’s sulfur site. Finally, we assessed the extent of the ion-pair formation according to Poirier–DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

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