Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation

2010 ◽  
Vol 75 (4) ◽  
pp. 405-424 ◽  
Author(s):  
Ariel A. Chialvo ◽  
J. Michael Simonson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ion Pair ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ambient Conditions ◽  
Order Difference ◽  
Weighted Distribution ◽  
First Order ◽  
Cation Charge

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron-weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined the partial contributions to the neutron-weighted distribution functions, to identify the main contributing peaks of the corresponding radial distribution functions, and the effect of the contact ion-pair configuration on the resulting water’s hydrogen coordination around the sulfate’s sulfur site. Finally, we assessed the extent of the ion-pair formation according to Poirier–DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1342-1344 ◽  
Author(s):  
W. Drabowicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions ◽  
Frequency Spectra ◽  
Autocorrelation Functions ◽  
Dynamical Properties

AbstractA molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution functions, translational and rotational autocorrelation functions and their associated frequency spectra.

Molecular dynamics simulation of Na+-DMP− and Na+-MP2− ion pair in aqueous solution

2002 ◽  
Vol 364 (5-6) ◽  
pp. 580-585 ◽  
Author(s):  
Nam Sook Kang ◽  
Dong Hyun Jung ◽  
Kyung Tai No ◽  
Mu Shik Jhon
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Ion Pair ◽  
Dynamics Simulation

Structure and Properties of the GeAsS Glasses from Ab initio Calculations

2014 ◽  
Vol 1035 ◽  
pp. 502-507
Author(s):  
Li An Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Bond Angle ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structure And Properties ◽  
Bond Angle Distribution ◽  
Pair Distribution Functions

The structure and properties of the GexAsxS100-2x have been studied by ab initio molecular dynamics simulation. By calculating the pair distribution functions, bond angle distribution functions, we analyze the structure and properties of the alloys. Calculations show that Ge and As are all well combined with S atoms. When x is smaller than 25.0 the binding increases with x , when x is larger than 25.0 the binding decreases with increasing x . The intervention of As atom does not affect the GeS2 formation in Ge40As40S80

MOLECULAR DYNAMICS SIMULATION OF ADSORPTION OF ANILINE BY α-ZIRCONIUM PHOSPHATE

2010 ◽  
Vol 09 (05) ◽  
pp. 861-873 ◽  
Author(s):  
RUO-YU CHEN ◽  
JING ZHONG ◽  
CHI-RUEI GU ◽  
CHENG-LUNG CHEN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Zirconium Phosphate ◽  
Minimum Energy ◽  
Power Spectra ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molar Ratios ◽  
Diffraction Patterns ◽  
Structure Properties

Molecular dynamics simulation and minimization process were carried out to study the structure properties of α-zirconium phosphate (α- ZrP ) loaded with aniline molecules. Two minimum-energy configurations of α- ZrP with interlayer distances 14.14 and 19.0 Å were found for the systems of molar ratios of aniline to ZrP = 1:1 and 2:1. The structure properties of aniline and α- ZrP and also the interaction between aniline and α- ZrP were analyzed. The phase behavior was analyzed by calculated diffraction patterns, power spectra, and various distribution functions.

A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions

2014 ◽  
Vol 161 (2) ◽  
pp. 541-550 ◽  
Author(s):  
Hiromichi Yanagihara ◽  
Igor Stanković ◽  
Fredrik Blomgren ◽  
Arne Rosén ◽  
Ichiro Sakata
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Fuel Droplet ◽  
Ambient Conditions

scholarly journals Molecular dynamics simulation of an aqueous Na2SO4 solution

2018 ◽  
Vol 72 (2) ◽  
pp. 67 ◽  
Author(s):  
Krzysztof Nieszporek ◽  
Jolanta Nieszporek
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Sodium Sulfate ◽  
Water Solution ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Geometrical Parameters ◽  
Radial Distribution Functions ◽  
Hydration Shells

<p>The structure of sodium sulfate in tip3p water solution with the concentration of 0.1191 mol/dm<sup>3</sup> was studied by means of classical molecular dynamics. Both ions have clear hydration shells. The comparison between radial distribution functions and cumulative numbers of selected atoms around the reference one makes it possible to precisely describe the structure of investigated system. Applying such tools geometrical parameters of the hydrogen bond of the dimer SO<sub>4</sub><sup>2-</sup>/H<sub>2</sub>O have been obtained.</p><p> </p>

scholarly journals Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Polymers ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 1272
Author(s):  
Weizhe Wang ◽  
Lijie Li ◽  
Shaohua Jin ◽  
Yalun Wang ◽  
Guanchao Lan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cellulose Acetate ◽  
Distribution Functions ◽  
Binding Energies ◽  
Cellulose Acetate Butyrate ◽  
Dynamics Simulation ◽  
Solubility Parameters ◽  
Acetate Butyrate

Cellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) formal/acetal (BDNPF/A or A3, which is 1:1 mixture of the two components), azide-terminated glycidyl azide (GAPA), n-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA), ethylene glycol bis(azidoacetate) (EGBAA), diethylene glycol bis(azidoacetate) (DEGBAA), trimethylol nitromethane tris (azidoacetate) (TMNTA) and pentaerythritol tetrakis (azidoacetate) [PETKAA], were studied for the plasticization of CAB. Molecular dynamics simulation was conducted to distinguish the compatibilities between CAB and plasticizers and to predict the mechanical properties of CAB/plasticizer systems. Considering the solubility parameters, binding energies and intermolecular radical distribution functions of these CAB/plasticizer systems comprehensively, we found A3, Bu-NENA, DEGBAA and GAPA are compatible with CAB. The elastic moduli of CAB/plasticizer systems follow the order of CAB/Bu-NENA>CAB/A3>CAB/DEGBAA>CAB/GAPA, and their processing property is in the order of CAB/Bu-NENA>CAB/GAPA>CAB/A3>CAB/DEGBAA. Afterwards, all the systems were characterized by FT-IR, differential scanning calorimetry (DSC), differential thermogravimetric analysis (DTA) and tensile tests. The results suggest A3, GAPA and Bu-NENA are compatible with CAB. The tensile strengths and Young’s moduli of these systems are in the order of CAB/A3>CAB/Bu-NENA>CAB/GAPA, while the strain at break of CAB/Bu-NENA is best, which are consistent with simulation results. Based on these results, it can be concluded that A3, Bu-NENA and GAPA are the most suitable plasticizers for CAB binder in improving mechanical and processing properties. Our work has provided a crucial guidance for the formulation design of PBXs with CAB binder.

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