azTotMD: Software for non-constant force field molecular dynamics

Расковалов, А. А.

doi:10.1016/j.softx.2019.04.005

Cited by 9 publications

(2 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To investigate the possible dopant–proton clustering, we employed non-constant force field MD. It allows atoms to create and destroy bonds during the simulation, depending on the atoms’ current local enviroment . The supercell was constructed on the basis of the refined local structure.…”

Section: Resultsmentioning

confidence: 99%

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

et al. 2022

Self Cite

View full text Add to dashboard Cite

Triple-conducting oxides are considered to be nextgeneration materials for renewable and green energy as parts of fuel cells, electrolyzers, and membrane reactors. The electrochemical properties of any material are tightly correlated with its structural features. Because all ionic transport in oxides is related to point defects, it is crucial to understand their location and surroundings. In this work, we use total X-ray and neutron scattering to investigate how the introduction of Co into a proton-conducting oxide La 0.9 Sr 0.1 Sc 1−x Co x O 3−δ influences the local structural disorder and location of protons. Using non-constant force field molecular dynamics, we investigate the proton trapping effect and point out a way of avoiding it. Under an applied voltage, we observe proton diffusion anisotropy, which significantly improves the proton conductivity of oxide membranes. We show that the introduction of cobalt into a proton-conducting oxide can increase the number of incorporated protons compared to previous expectations. This, coupled with the absence of proton trapping and proton conductivity anisotropy, means that the potential of A 3+ B 3+ O 3 perovskites could be much greater than considered so far. Our computational results will improve our understanding of the features of proton transport by updating the model of proton conductivity in triple-conducting oxides.

show abstract

Section: Resultsmentioning

confidence: 99%

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…Molecular dynamics simulation was performed with CUDA version of aztotMD software [21] This corrective was made according to some experimental evidence. The box sizes were chosen to match the earlier obtained density data [8].…”

Section: Simulation Detailsmentioning

confidence: 99%

Structural changes in V₂O₅-P₂O₅ glasses: non-constant force field molecular dynamics and IR spectroscopy

2021

View full text Add to dashboard Cite

Quasi-binary phosphate-vanadate glasses have been studied by both IR spectroscopy and a novel method of molecular dynamics with a non-constant force field. This method is used for the self-assembly of structural models of glasses. The obtained models and the glass network structure are analyzed quantitatively using element distribution by the number of R–O–R bonds (R is phosphorous or vanadium) and 4-, 6-, and 8-membered cycles. The bends on the concentration dependences of atoms distribution in the second coordination sphere agree well with changing the shape of IR spectra. Based on the cycle analysis, the formation of cycles is shown to be more characteristic for vanadate fragments that can form 4-membered cycles, which, according to Zachariasen’s rule, negatively affects glass-forming ability.

show abstract

A perspective on the potential application of bio-inhibitors for shale stabilization during drilling and hydraulic fracturing processes

Quainoo

Negash

Bavoh

et al. 2020

Journal of Natural Gas Science and Engineering

View full text Add to dashboard Cite

azTotMD: Software for non-constant force field molecular dynamics

Cited by 9 publications

References 31 publications

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

Structural changes in V₂O₅-P₂O₅ glasses: non-constant force field molecular dynamics and IR spectroscopy

A perspective on the potential application of bio-inhibitors for shale stabilization during drilling and hydraulic fracturing processes

Contact Info

Product

Resources

About

azTotMD: Software for non-constant force field molecular dynamics

Cited by 9 publications

References 31 publications

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

Correlating Proton Diffusion in Perovskite Triple-Conducting Oxides with Local and Defect Structure

Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy

A perspective on the potential application of bio-inhibitors for shale stabilization during drilling and hydraulic fracturing processes

Contact Info

Product

Resources

About

Structural changes in V₂O₅-P₂O₅ glasses: non-constant force field molecular dynamics and IR spectroscopy