Solvent-Shared Ion Pairs at the Air–Solution Interface of Magnesium Chloride and Sulfate Solutions Revealed by Sum Frequency Spectroscopy and Molecular Dynamics Simulations

2017 ◽  
Vol 121 (34) ◽  
pp. 6450-6459 ◽  
Author(s):  
Lisa Götte ◽  
Krista M. Parry ◽  
Wei Hua ◽  
Dominique Verreault ◽  
Heather C. Allen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Magnesium Chloride ◽  
Ion Pairs ◽  
Sum Frequency ◽  
Solution Interface ◽  
Sulfate Solutions ◽  
Sum Frequency Spectroscopy ◽  
Dynamics Simulations

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.

Aqueous Ionic and Complementary Zwitterionic Soluble Surfactants:  Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy of the Surfaces

Langmuir ◽  
2006 ◽  
Vol 22 (6) ◽  
pp. 2498-2505 ◽  
Author(s):  
Michal Petrov ◽  
Babak Minofar ◽  
Luboš Vrbka ◽  
Pavel Jungwirth ◽  
Patrick Koelsch ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Soluble Surfactants ◽  
Frequency Generation ◽  
Dynamics Simulations

The study of polythiophene/water interfaces by sum-frequency generation spectroscopy and molecular dynamics simulations

2015 ◽  
Vol 3 (31) ◽  
pp. 6429-6438 ◽  
Author(s):  
S. Bellani ◽  
M. Porro ◽  
C. Caddeo ◽  
M. I. Saba ◽  
P. B. Miranda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Dynamics Simulations

Polythiophene/water interfaces are investigated by sum frequency generation spectroscopy and molecular dynamics simulations, showing a preferential edge-on molecular orientation.

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.

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

2009 ◽  
Vol 131 (43) ◽  
pp. 15825-15833 ◽  
Author(s):  
Wei Zhao ◽  
Frédéric Leroy ◽  
Berit Heggen ◽  
Stefan Zahn ◽  
Barbara Kirchner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Ion Pairs ◽  
Room Temperature Ionic Liquids ◽  
Dynamics Simulations
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