Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

A Molecular Dynamics Simulation of Molten (Li-Rb)Cl Implying the Chemla Effect of Mobilities

1980 ◽  
Vol 35 (5) ◽  
pp. 493-499 ◽  
Author(s):  
Isao Okada ◽  
Ryuzo Takagi ◽  
Kazutaka Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Strong Correlation ◽  
Pair Correlation ◽  
The Self ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Pure Salt ◽  
Dynamics Simulations

Abstract A new transport property, the self-exchange velocity (SEV) of neighbouring unlike ions, has been evaluated from molecular dynamics simulations of molten LiCl, RbCl and LiRbCl2 at 1100 K and the mixture at 750 K. From the increase of the SEV's in the order Rb+ (pure salt) <Li+ (mixture) < Rb+ (mixture) < Li+ (pure salt), it is conjectured that there is a strong correlation between the SEV’s and the internal mobilities. An interpretation of the Chemla effect in its dependence on temperature is given. The pair correlation functions and the self-diffusion coefficients are also calculated and discussed.

Study the Interaction Mechanism and Mechanical Properties of PVA/HA by a Molecular Dynamics Simulation

2017 ◽  
Vol 737 ◽  
pp. 299-306
Author(s):  
Ming Ming Yang ◽  
Ya Nen Wang ◽  
Qing Hua Wei ◽  
Wei Hong Chai ◽  
Sheng Min Wei
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binding Energy ◽  
Pair Correlation ◽  
Interaction Mechanism ◽  
Crystallographic Plane ◽  
Dynamics Simulation ◽  
Ionic Bonds ◽  
Crystallographic Planes

To investigate the interaction mechanism of PVA on the surface of HA, the molecular dynamics simulation was applied to simulate and calculate the binding energy between PVA of different monomers and HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the PVA/HA(110) system were calculated and analyzed. The results show that HA (110) has the higher binding energy with PVA than that of HA (001) and (100). The binding energy and the Young’s modulus of HA(110)/PVA system increase with the rising of PVA monomer number at the same crystallographic plane in a certain range, however, the descending trend takes place while monomers number reaching a certain value. This change trend is relating to the effective contact between two single components. By calculating the pair correlation function of HA(110)/PVA, there is a strong interaction between HA crystallographic plane (110) and PVA, it is mainly derived from the hydrogen bonds between O atoms of PVA and H atoms in HA crystal, besides, the ionic bonds interactions existing between OaandCa.

Precipitant ions influence on lysozyme oligomers stability investigated by molecular dynamics simulation at different temperatures

2020 ◽  
pp. 1-8
Author(s):  
Yuliya V. Kordonskaya ◽  
Margarita A. Marchenkova ◽  
Vladimir I. Timofeev ◽  
Yulia A. Dyakova ◽  
Yurii V. Pisarevsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Different Temperatures

Molecular Dynamics Simulation of Homogeneous Nucleation in a Lennard Jones Liquid

2008 ◽  
Author(s):  
Aneet D. Narendra ◽  
Abhijit Mukherjee
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Time Scale ◽  
Homogeneous Nucleation ◽  
Life Time ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Different Temperatures ◽  
Laboratory Time

Examination of metastable states of fluids provides important information pertinent to cavitation and homogeneous nucleation. Homogeneous nucleation, in particular, is an important topic of research. Molecular Dynamics simulation is a well-endorsed method to simulate metastabilitites, as they are limited to mesoscopic scales of length and time and this life-time is essentially zero on a laboratory time scale. In the present study, a molecular dynamics code has been used in conjunction with MOLDY to investigate phase change in a Lennard-Jones liquid. The Lennard-Jones atoms were subjected to different temperatures at various number densities and the pressure was recorded for each case. The appearance of a change of phase is characterized by the formation of clusters or formation of voids as described by the radial distribution function.

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