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Lithium migration at low concentration in TiO2 polymorphs
(Elsevier B.V., 2015-11-15)
We report an atomistic simulation study at low concentration of lithium in scanning all the possible pathways for Li migration in TiO2 polymorphs. We are particularly interested in showing the effects of the structural ...
Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
(Elsevier Science, 2009-10-01)
Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations ...
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
(Pergamon-Elsevier Science Ltd, 2015-06)
A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and ...
Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
(Taylor & Francis, 2001-04)
The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles ...
Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations
(American Chemical Society, 2016-06)
Intrinsically disordered proteins (IDPs) are a set of proteins that lack a definite secondary structure in solution. IDPs can acquire tertiary structure when bound to their partners; therefore, the recognition process must ...
Phase transition, dielectric and piezoelectric properties of Li xK1-x NbO3
(Elsevier, 2014-10)
The influence of Li impurities on the phase transition, dielectric and piezoelectric properties of KNbO3 ceramics is investigated. We found that Li doping alters the transition temperatures of KNbO3. While the temperature ...
Dynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System
(2018)
The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecane-benzene sulfonate is studied using intensive atomistic molecular dynamics simulations. Starting as an initial point with ...
The behavior of single-molecule junctions predicted by atomistic simulations
(Elsevier Science Inc, 2009-05)
Molecular dynamic simulations in combination with energy minimizations are used in order to understand the basis of the novel experiments reported recently by Haiss et al. (W. Haiss, C. Wang, I. Grace, A.S. Batsanov, D.J. ...
Dynamical behavior of martensite-austenite transitions: simulations and experiments
(Trans Tech Publications, 2013-01)
The dynamical behavior of the reverse martensitic transformation has been numerically simulated with an atomistic model and compared with experiments in Cu-Zn-Al alloys. Starting from different configurations of the ...