SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25350
Abstract: Integration of Shift‐and‐Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the code is demonstrated on applications to polyethylene… read more here.
Keywords: dynamics package; siesta sips; initio molecular; molecular dynamics ... See more keywords
An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
Sign Up to like & getrecommendations! Published in 2020 at "Acta Materialia"
DOI: 10.1016/j.actamat.2020.03.024
Abstract: Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In the present work, an ab initio molecular… read more here.
Keywords: strong ordering; ordering trends; dynamics exploration; molecular dynamics ... See more keywords
Profound softening and shear-induced melting of diamond under extreme conditions: An ab-initio molecular dynamics study
Sign Up to like & getrecommendations! Published in 2019 at "Carbon"
DOI: 10.1016/j.carbon.2019.08.079
Abstract: Abstract Diamond retains original crystal form and large elastic stiffness up to very high temperatures, and strengthens considerably under high pressures. These remarkable characters dictate its behaviors under extreme loadings such as those in laser-heated… read more here.
Keywords: molecular dynamics; shear induced; profound softening; diamond ... See more keywords
Complexation of copper in acetate-rich low-temperature hydrothermal fluids: Evidence from ab initio molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Geology"
DOI: 10.1016/j.chemgeo.2017.11.009
Abstract: Abstract Acetate ions are widely distributed in various geo-fluids and can be enriched in metamorphic brines under saturated vapor pressure in the temperature range of 80 to 200 °C. To examine the potential role of acetate… read more here.
Keywords: temperature; molecular dynamics; ch3coo; acetate ... See more keywords
Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Geology"
DOI: 10.1016/j.chemgeo.2019.119460
Abstract: Abstract Trivalent rare-earth elements (REEs) readily incorporate in Ca-bearing minerals such as calcite (CaCO3), a phenomenon with important implications for the use of REEs as biogeochemical tracers as well as for environmental remediation. Despite substantial… read more here.
Keywords: calcite; molecular dynamics; incorporation; incorporation modes ... See more keywords
Influence of Mg2+, SO42− and Na+ ions of sea water in crude oil recovery: DFT and ab initio molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2018 at "Colloids and Surfaces A: Physicochemical and Engineering Aspects"
DOI: 10.1016/j.colsurfa.2017.12.009
Abstract: Abstract A detailed understanding of surface interaction between crude oil molecule and calcite can pave a way to explain several fundamental challenges of wettability alteration of calcite surface and hence provide a guidance for further… read more here.
Keywords: surface; oil recovery; calcite surface; crude oil ... See more keywords
Atomic level insights into the Ti2AlC oxidation mechanism by the combination of density functional theory and ab initio molecular dynamics calculations
Sign Up to like & getrecommendations! Published in 2021 at "Corrosion Science"
DOI: 10.1016/j.corsci.2021.109756
Abstract: Abstract Ti2AlC oxidation mechanism was investigated by density functional theory (DFT) and ab initio molecular dynamics (AIMD). DFT results showed that the most stable adsorption site was HCP hollow sites, followed by FCC. O atom… read more here.
Keywords: initio molecular; density functional; ti2alc oxidation; molecular dynamics ... See more keywords
Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical physics letters"
DOI: 10.1016/j.cplett.2017.04.064
Abstract: We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force… read more here.
Keywords: entropy minimization; relative entropy; initio molecular; molecular dynamics ... See more keywords
Gold solubility in alkaline and ammonia-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2020 at "Geochimica et Cosmochimica Acta"
DOI: 10.1016/j.gca.2019.12.031
Abstract: Abstract Knowledge of speciation and thermodynamic properties for aqueous gold complexes are important for both the understanding and numerical modelling of the formation of hydrothermal gold deposits. While gold speciation in chlorine- and sulfur-rich hydrothermal… read more here.
Keywords: molecular dynamics; nh3 complexes; hydrothermal fluids; gold ... See more keywords
Ab-initio molecular dynamics study of lanthanides in liquid sodium
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2016.11.028
Abstract: Abstract To mitigate the fuel cladding chemical interaction (FCCI) phenomena in liquid sodium cooled fast reactors, a fundamental understanding of the lanthanide (Ln) transport through liquid Na Cs filled pores in U Zr fuel is… read more here.
Keywords: dynamics study; molecular dynamics; sodium; lanthanides liquid ... See more keywords
Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2021.153248
Abstract: Abstract The selection of a salt species for use in a molten salt reactor MSR is a key part of any MSR design. However, many salts have sparse or no thermophysical property data sets, especially… read more here.
Keywords: fmgnak; molecular dynamics; salt; density ... See more keywords