Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

2018 ◽  
Vol 39 (20) ◽  
pp. 1491-1497
Author(s):  
Kento Kasahara ◽  
Hirofumi Sato
Keyword(s):  
Electrolyte Solution ◽  
Smoluchowski Equation ◽  
Distribution Functions ◽  
Time Dependent ◽  
Dependent Pair ◽  
Pair Distribution Functions

scholarly journals Local structure and distortions of mixed methane-carbon dioxide hydrates

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Bernadette R. Cladek ◽  
S. Michelle Everett ◽  
Marshall T. McDonnell ◽  
Matthew G. Tucker ◽  
David J. Keffer ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Exchange Process ◽  
Carbon Dioxide Sequestration ◽  
Distribution Functions ◽  
Atomic Scale ◽  
Mixed Gas ◽  
Pure Compounds ◽  
Dynamics Simulations ◽  
Pair Distribution Functions ◽  
Methane Carbon

AbstractA vast source of methane is found in gas hydrate deposits, which form naturally dispersed throughout ocean sediments and arctic permafrost. Methane may be obtained from hydrates by exchange with hydrocarbon byproduct carbon dioxide. It is imperative for the development of safe methane extraction and carbon dioxide sequestration to understand how methane and carbon dioxide co-occupy the same hydrate structure. Pair distribution functions (PDFs) provide atomic-scale structural insight into intermolecular interactions in methane and carbon dioxide hydrates. We present experimental neutron PDFs of methane, carbon dioxide and mixed methane-carbon dioxide hydrates at 10 K analyzed with complementing classical molecular dynamics simulations and Reverse Monte Carlo fitting. Mixed hydrate, which forms during the exchange process, is more locally disordered than methane or carbon dioxide hydrates. The behavior of mixed gas species cannot be interpolated from properties of pure compounds, and PDF measurements provide important understanding of how the guest composition impacts overall order in the hydrate structure.

Nearest neighbour contributions to the atom-atom pair distribution functions of liquid iodine and chlorine

1992 ◽  
Vol 75 (3) ◽  
pp. 653-658 ◽  
Author(s):  
A. De Santis ◽  
A. Gregori ◽  
D. Rocca
Keyword(s):  
Distribution Functions ◽  
Nearest Neighbour ◽  
Atom Pair ◽  
Pair Distribution Functions

Binary kernel and pair distribution functions of a system with coulomb interactions

Physica ◽  
1974 ◽  
Vol 72 (2) ◽  
pp. 319-331 ◽  
Author(s):  
P.C. Trivedi
Keyword(s):  
Distribution Functions ◽  
Coulomb Interactions ◽  
Pair Distribution Functions
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