Temperature- and Pressure-Dependent Densities, Self-Diffusion Coefficients, and Phase Behavior of Monoacid Saturated Triacylglycerides: Toward Molecular-Level Insights into Processing

2012 ◽  
Vol 60 (20) ◽  
pp. 5243-5249 ◽  
Author(s):  
Maximilian Greiner ◽  
Anthony M. Reilly ◽  
Heiko Briesen
Keyword(s):  
Phase Behavior ◽  
Diffusion Coefficients ◽  
Molecular Level ◽  
Self Diffusion ◽  
Temperature And Pressure

scholarly journals Molecular dynamic simulation study of molten cesium

2017 ◽  
Vol 82 (6) ◽  
pp. 681-694 ◽  
Author(s):  
Saeid Yeganegi ◽  
Vahid Moeini ◽  
Zohreh Doroodi
Keyword(s):  
Internal Pressure ◽  
Diffusion Coefficients ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Coordination Numbers ◽  
Self Diffusion ◽  
Temperature And Pressure ◽  
Molecular Dynamic Simulation Study ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations were performed to study thermodynamics and structural properties of expanded caesium fluid. Internal pressure, radial distribution functions (RDFs), coordination numbers and diffusion coefficients have been calculated at temperature range 700?1600 K and pressure range 100?800 bar. We used the internal pressure to predict the metal?non-metal transition occurrence region. RDFs were calculated at wide ranges of temperature and pressure. The coordination numbers decrease and positions of the first peak of RDFs slightly increase as the temperature increases and pressure decreases. The calculated self-diffusion coefficients at various temperatures and pressures show no distinct boundary between Cs metallic fluid and its expanded fluid where it continuously increases with temperature.

Molecular Dynamics Study of the Effect of Pressure on an Aqueous NaCl Solution

1985 ◽  
Vol 40 (12) ◽  
pp. 1235-1247 ◽  
Author(s):  
G. Jancsó ◽  
K. Heinzinger ◽  
P. Bopp
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Room Temperature ◽  
Bulk Water ◽  
Force Model ◽  
Nacl Solution ◽  
Self Diffusion ◽  
Dynamical Properties ◽  
Temperature And Pressure ◽  
Dynamics Simulations

Molecular dynamics simulations of a 2.2 molal NaCI solution at room temperature and pressure of 1 bar and 10 kbar have been performed employing a modified version of the central-force model of water. The changes in the structural and dynamical properties of the solution resulting from the increase in pressure are reported. The effect of ions on the self-diffusion coefficients of hydration and bulk water and on the IR spectroscopical properties of the solution is also discussed and compared with the available experimental data.

scholarly journals Theoretical Modelling of Ion Exchange Processes in Glass: Advances and Challenges

2021 ◽  
Vol 11 (11) ◽  
pp. 5070
Author(s):  
Xesús Prieto-Blanco ◽  
Carlos Montero-Orille
Keyword(s):  
Ion Exchange ◽  
Diffusion Coefficients ◽  
Molten Salts ◽  
Theoretical Modelling ◽  
Copper Films ◽  
Theoretical Frameworks ◽  
Self Diffusion ◽  
Exchange Processes ◽  
The One ◽  
Made In

In the last few years, some advances have been made in the theoretical modelling of ion exchange processes in glass. On the one hand, the equations that describe the evolution of the cation concentration were rewritten in a more rigorous manner. This was made into two theoretical frameworks. In the first one, the self-diffusion coefficients were assumed to be constant, whereas, in the second one, a more realistic cation behaviour was considered by taking into account the so-called mixed ion effect. Along with these equations, the boundary conditions for the usual ion exchange processes from molten salts, silver and copper films and metallic cathodes were accordingly established. On the other hand, the modelling of some ion exchange processes that have attracted a great deal of attention in recent years, including glass poling, electro-diffusion of multivalent metals and the formation/dissolution of silver nanoparticles, has been addressed. In such processes, the usual approximations that are made in ion exchange modelling are not always valid. An overview of the progress made and the remaining challenges in the modelling of these unique processes is provided at the end of this review.

scholarly journals Self-Diffusion Coefficients, Aggregation Numbers and the Range of Existence of Spherical Micelles of Oxyethylated Alkylphenols

2021 ◽  
Author(s):  
Victor P. Arkhipov ◽  
Natalia A. Kuzina ◽  
Andrei Filippov
Keyword(s):  
Aqueous Solutions ◽  
Diffusion Coefficients ◽  
The Self ◽  
Self Diffusion ◽  
Aggregation Numbers ◽  
Temperature Ranges ◽  
Spherical Micelles ◽  
Limiting Values

AbstractAggregation numbers were calculated based on measurements of the self-diffusion coefficients, the effective hydrodynamic radii of micelles and aggregates of oxyethylated alkylphenols in aqueous solutions. On the assumption that the radii of spherical micelles are equal to the lengths of fully extended neonol molecules, the limiting values of aggregation numbers corresponding to spherically shaped neonol micelles were calculated. The concentration and temperature ranges under which spherical micelles of neonols are formed were determined.

scholarly journals Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4030
Author(s):  
Gengbiao Chen ◽  
Zhiwen Liu
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Surface Effect ◽  
Bulk Water ◽  
Self Diffusion ◽  
Average Diffusion Coefficient ◽  
Average Diffusion ◽  
Chain Lengths ◽  
Fluid Diffusion ◽  
Self Diffusion Coefficient

The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calculated by the Einstein method and the Green–Kubo method, so as to analyze the change rule between the modification degree of nanochannels and the diffusion coefficient of fluid water. The results showed that the diffusion coefficient of fluid water increased with the length of the modified chain. The average diffusion coefficient of fluid water in the hydroxylated nanochannels was 8.01% of the bulk water diffusion coefficient, and the diffusion coefficients of fluid water in the –(CH2)3CH3, –(CH2)7CH3, and –(CH2)11CH3 nanochannels were 44.10%, 49.72%, and 53.80% of the diffusion coefficients of bulk water, respectively. In the above four wall characteristic models, the diffusion coefficients in the z direction were smaller than those in the other directions. However, with an increase in the silylation degree, the increased self-diffusion coefficient due to the surface effect could basically offset the decreased self-diffusion coefficient owing to the scale effect. In the four nanochannels, when the local diffusion coefficient of fluid water was in the range of 8 Å close to the wall, Dz was greater than Dxy, and beyond the range of 8 Å of the wall, the Dz was smaller than Dxy.

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