Molecular dynamics simulation of spectral and dynamic solvent effects for electronic transitions of sodium iodide in argon

1991 ◽  
Vol 95 (9) ◽  
pp. 3514-3518 ◽  
Author(s):  
I. Benjamin ◽  
Kent R. Wilson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effects ◽  
Sodium Iodide ◽  
Dynamics Simulation ◽  
Electronic Transitions

scholarly journals Solvent Effects on Catechol Crystal Habits and Aspect Ratios: A Combination of Experiments and Molecular Dynamics Simulation Study

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 316 ◽  
Author(s):  
Dan Zhu ◽  
Shihao Zhang ◽  
Pingping Cui ◽  
Chang Wang ◽  
Jiayu Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Solvent Effects ◽  
Dynamics Simulation ◽  
Crystal Habit ◽  
Aspect Ratios ◽  
Solvent Environment ◽  
Solvent Adsorption ◽  
Attachment Energy

This work could help to better understand the solvent effects on crystal habits and aspect ratio changes at the molecular level, which provide some guidance for solvent selection in industrial crystallization processes. With the catechol crystal habits acquired using both experimental and simulation methods in isopropanol, methyl acetate and ethyl acetate, solvent effects on crystal morphology were explored based on the modified attachment energy model. Firstly, morphologically dominant crystal faces were obtained with the predicted crystal habit in vacuum. Then, modified attachment energies were calculated by the molecular dynamics simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, the surface properties such as roughness and the diffusion coefficient were introduced to analyze the solvent adsorption behaviors and the radial distribution function curves were generated to distinguish diverse types of interactions like hydrogen bonds and van der Waals forces. Results show that the catechol crystal habits were affected by the combination of the attachment energy, surface structures and molecular interaction types. Moreover, the changing aspect ratios of catechol crystals are closely related to the existence of hydrogen bonds which contribute to growth inhibition on specific faces.

scholarly journals Molecular dynamics simulations of solvent effects on the crystal morphology of lithium carbonate

RSC Advances ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 5604-5609 ◽  
Author(s):  
Hang Chen ◽  
Shaojun Duan ◽  
Yuzhu Sun ◽  
Xingfu Song ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effect ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Crystal Morphology ◽  
Lithium Carbonate ◽  
Dynamics Simulation ◽  
Dynamics Simulations

Molecular dynamics simulation investigations of the crystal morphology of lithium carbonate with the solvent effect.

Molecular dynamics simulation of the terfenadine monomer and dimer, including solvent effects

2003 ◽  
Vol 101 (6) ◽  
pp. 871-879
Author(s):  
A. F. SOUSA ◽  
J. CANOTILHO ◽  
A. A. C. C. PAIS ◽  
M. L. P. LEITÃO ◽  
J. S. REDINHA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effects ◽  
Dynamics Simulation
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