Molecular-dynamics study of dynamical properties of dense soft-sphere fluids: The role of short-range repulsion of the intermolecular potential

1994 ◽  
Vol 49 (2) ◽  
pp. 1251-1259 ◽  
Author(s):  
Shaw Kambayashi ◽  
Yasuaki Hiwatari
Keyword(s):  
Molecular Dynamics ◽  
Short Range ◽  
Intermolecular Potential ◽  
Soft Sphere ◽  
Short Range Repulsion ◽  
Dynamical Properties

The role of short range interaction in molecular collision broadening

1977 ◽  
Vol 55 (6) ◽  
pp. 533-541 ◽  
Author(s):  
R. P. Srivastava ◽  
H. R. Zaidi
Keyword(s):  
Short Range ◽  
Intermolecular Potential ◽  
Short Range Interaction ◽  
Range Interaction ◽  
Multipole Interaction ◽  
Molecular Collision ◽  
Core Potential ◽  
Classical Path ◽  
Collision Broadening

The effect of a short range interaction on collision broadening is investigated for molecular transitions. Expressions for the collision width are derived for an intermolecular potential consisting of a multipole term together with a core potential of the form r−n. Impact and straight classical path approximations are used. The short range interaction is included to all orders, but contributions up to second order are retained for the multipole interaction. This approach eliminates the need for a cutoff at small impact parameters. Our results represent the proper generalizations, which reduce to the results of the Anderson theory, in the limit as n → ∞. This work suggests that some information about the effective core potential can be obtained from a comparison of the theory and the experiment.

Molecular Dynamics Simulation for Diffusion of Ribavirin in Water

2013 ◽  
Vol 726-731 ◽  
pp. 772-775
Author(s):  
Ying Xue Ji ◽  
Feng He Wang ◽  
Fan Zhang ◽  
Xue Dong Gong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Short Range ◽  
Water Solution ◽  
Mean Square Displacement ◽  
Diffusion Time ◽  
Dynamics Simulation ◽  
Strong Interactions ◽  
Short Range Repulsion ◽  
Normal Diffusion

Using molecular dynamics simulation (MDS) technology, the study simulates the diffusion of Ribavirin in water solution under different concentrations, and the diffusion coefficients have been calculated from the slopes of mean square displacement (MSD)-t curves. Both the normal diffusion time and the diffusion coefficient increased with increasing concentration of Ribavirin. It was found that the strong interactions were formed between the O1(Ribavirin) and H(H2O) pairs, and the higher the concentration of Ribavirin was, the stronger the interactions would be. Only the system of 10 Ribavirin /556 H2O appeared hydrogen bonds between O2(Ribavirin) and H (H2O) pairs, and O3(Ribavirin)-H (H2O) of all systems appeared the Coulomb and Van der Waals interaction. The interaction of O(H2O) and O(H2O) pairs were mainly caused by the short range repulsion.

TENSOR OPTIMIZED SHELL MODEL AND HYPERNUCLEI

2010 ◽  
Vol 19 (12) ◽  
pp. 2531-2537
Author(s):  
Hiroshi Toki ◽  
Teruaki Myo ◽  
Kiyomi Ikeda
Keyword(s):  
Nuclear Matter ◽  
Exchange Interaction ◽  
Shell Model ◽  
Short Range ◽  
Operator Method ◽  
Tensor Interaction ◽  
Pion Exchange ◽  
Correlation Operator ◽  
Short Range Repulsion

The pion plays an important role for the structure of nucleus and nuclear matter. We propose a new theoretical framework, named the tensor optimized shell model (TOSM) to calculate the tensor interaction together with the unitary correlation operator method (UCOM) for the short range repulsion. We are able to handle the pion exchange interaction directly in the proposed framework. We compare the calculated results for 4 He with the rigorous calculation to show the power of TOSM to treat the tensor interaction. We then discuss the important role of pion in hypernuclei due to excitation of Σ baryon from Λ state.

TENSOR OPTIMIZED SHELL MODEL AND THE ROLE OF PION IN FINITE NUCLEI

2009 ◽  
Vol 18 (10) ◽  
pp. 2040-2044
Author(s):  
HIROSHI TOKI ◽  
TAKAYUKI MYO ◽  
KIYOMI IKEDA
Keyword(s):  
Nuclear Matter ◽  
Exchange Interaction ◽  
Shell Model ◽  
Short Range ◽  
Operator Method ◽  
Tensor Interaction ◽  
Correlation Operator ◽  
Short Range Repulsion ◽  
Finite Nuclei

The pion plays an important role for the structure of nucleus and nuclear matter. We propose a new theoretical framework, named the tensor optimized shell model (TOSM) to calculate the tensor interaction together with the unitary correlation operator method (UCOM) for the short range repulsion. We are able to handle the pion exchange interaction directly in the proposed framework. We compare the calculated results for 4 He with the rigorous calculation to show the power of TOSM to treat the tensor interaction.

Role of image charges in ionic liquid confined between metallic interfaces

2020 ◽  
Vol 22 (19) ◽  
pp. 10786-10791 ◽  
Author(s):  
Samuel Ntim ◽  
Marialore Sulpizi
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Minor Role ◽  
Liquid Gold ◽  
Metallic Interfaces ◽  
Dynamical Properties ◽  
Dynamics Simulations ◽  
A Minor

Atomistic molecular dynamics simulations unveil a minor role of metal polarisation at ionic liquid/gold interface and provide a novel description of the interface where long range effects are seen in dynamical properties up to 10 nm from surface.

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