Salt-in-water and water-in-salt electrolytes: The effects of the asymmetry in cation and anion valence on its properties

2021 ◽  
Author(s):  
Andresa Messias ◽  
Débora Ariana Corrêa da Silva ◽  
Eudes E. Fileti
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ion Pairs ◽  
Structural Dynamic ◽  
Electrostatic Properties ◽  
The Asymmetry ◽  
Dynamics Simulations

We investigated the structural, dynamic, energetic, and electrostatic properties of electrolytes based on the ion pairs LiCl and Li2SO4. Atomistic molecular dynamics simulations were used to simulate these aqueous electrolytic...

scholarly journals Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4326
Author(s):  
Pawel Goj ◽  
Aleksandra Wajda ◽  
Pawel Stoch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Glass Structure ◽  
Ion Pairs ◽  
Glass Network ◽  
Iron Phosphate ◽  
Phosphate Glasses ◽  
Potential Applications ◽  
Dynamics Simulations

Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive 90Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe2O3-70P2O5 chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.

Molecular Dynamics Simulations of the Conductivity of Aqueous NaCl in the Presence of Sucrose and Electric Fields

2014 ◽  
Vol 937 ◽  
pp. 200-206
Author(s):  
Xiao Gang Li ◽  
Shu Ai Yang ◽  
Ming Jun Tang ◽  
Jing Lei ◽  
Hui Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Ion Pairs ◽  
Water Molecules ◽  
Flashover Voltage ◽  
Low Humidity ◽  
Natural Contamination ◽  
Dynamics Simulations ◽  
Contact Ion Pairs

Various natural contamination components distributed on the surface of high-voltage insulators play important roles on the flashover hazard. Under the low humidity condition, the flashover voltage could be affected considerably by the sucrose contaminations. Molecular dynamics simulations have been carried out in order to reveal the microscopic mechanisms for the sucrose-involved flashover uptake. It is found that the diffusion of ions decreases significantly and thus the conductivity of aqueous medium is lowered apparently. In the presence of sucrose, the contact ion pairs formed between Na+ and Cl- ions are enhanced because both ions are less coordinated to water molecules. The influence of the external electric fields on the diffusion and conductivity were investigated as well. It is suggested that the sucrose contamination might lead to the uneven electric fields on the insulator surface.

Investigating the asymmetry in the EDL response of C60/graphene supercapacitors

2019 ◽  
Vol 21 (28) ◽  
pp. 15362-15371 ◽  
Author(s):  
Eudes Eterno Fileti ◽  
Guilherme Colherinhas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Effective Area ◽  
Composite Electrodes ◽  
Graphene Composite ◽  
The Asymmetry ◽  
And Performance ◽  
Dynamics Simulations ◽  
Model C

Molecular dynamics simulations were employed to model C60/graphene composite electrodes that can expand the effective area and performance of supercapacitors.

scholarly journals Molecular dynamics simulations of tubulin structure and calculations of electrostatic properties of microtubules

2005 ◽  
Vol 41 (10) ◽  
pp. 1055-1070 ◽  
Author(s):  
J.A. Tuszyński ◽  
J.A. Brown ◽  
E. Crawford ◽  
E.J. Carpenter ◽  
M.L.A. Nip ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrostatic Properties ◽  
Dynamics Simulations ◽  
Tubulin Structure

scholarly journals Structure and dynamics of γ-secretase with presenilin 2 compared to presenilin 1

RSC Advances ◽  
2019 ◽  
Vol 9 (36) ◽  
pp. 20901-20916 ◽  
Author(s):  
Budheswar Dehury ◽  
Ning Tang ◽  
Tom L. Blundell ◽  
Kasper P. Kepp
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Presenilin 1 ◽  
Structural Dynamic ◽  
Structure And Dynamics ◽  
Presenilin 2 ◽  
Dynamics Simulations

We constructed a model of presenilin-2 γ-secretase in the membrane and studied it by all-atom molecular dynamics simulations. The study provides the first structural-dynamic comparison of presenilin 1 and 2 relevant to Alzheimer's disease.

Effect of Pressure on the Self-Exchange Velocities in MD Simulations of Molten LiCl and LiBr Reflecting the Anomaly in the Conductivities

1991 ◽  
Vol 46 (1-2) ◽  
pp. 148-154 ◽  
Author(s):  
Isao Okada ◽  
Akira Endoh ◽  
Shipra Baluja
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molar Volume ◽  
Electric Conductivity ◽  
Ion Pairs ◽  
Md Simulations ◽  
The Self ◽  
Effect Of Pressure ◽  
Dynamics Simulations ◽  
Low Pressures

AbstractIn molecular dynamics simulations of molten LiCl and LiBr at about 1000 K and various pressures the self-exchange velocity of unlike ion pairs divided by the molar volume increases with increasing pressure up to ca. 1000 MPa, reflecting the trend experimentally found for the electric conductivity up to 100 MPa. While the coordination of unlike ions is tetrahedral at low pressures, it is nearly octahedral at 2000 MPa.

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