Model Orientation Dependent Pair Distribution Functions Describing the Association of Simple Carboxylic Acids and of Ethanol in Aqueous Solution

1976 ◽  
Vol 80 (12) ◽  
pp. 1268-1278 ◽  
Author(s):  
H. G. Hertz ◽  
R. Tutsch
Keyword(s):  
Aqueous Solution ◽  
Carboxylic Acids ◽  
Distribution Functions ◽  
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

An improved procedure for the construction of ion-pair distribution functions within the Debye-Hückel framework

1985 ◽  
Vol 122 (6) ◽  
pp. 557-561
Author(s):  
I.L. Cooper ◽  
J.A. Harrison
Keyword(s):  
Ion Pair ◽  
Distribution Functions ◽  
Pair Distribution Functions
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