Research Work
Research Profiles @
Segregation behaviour in Bimetallic Nanoparticles
https://doi.org/10.1063/5.0190779
Perspective article in Journal of Chemical Physics provides insights on asphaltene aggregation inhibitors in bimetallic nanoparticles using atomistic simulations with nanoparticles, deep eutectic solvents, and ionic liquids.
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08325
This paper explains about segregation behaviour in bimetallic nanoparticles using distribution coefficients. New thermodynamic model has been developed to understand species distribution between the regions in bimetallic nanoparticle.
Improved prediction of heat of mixing in metallic alloys
Capturing segregation behavior in metal alloy nanoparticles accurately using computer simulations is contingent upon the availability of high-fidelity interatomic potentials. The embedded atom method (EAM) potential is a widely trusted interatomic potential form used with pure metals and their alloys. When limited experimental data is available, the A-B EAM cross-interaction potential for metal alloys AxB1−x are often constructed from pure metal A and B potentials by employing a pre-defined 'mixing rule' without any adjustable parameters. While this approach is convenient, we show that for AuPt, NiPt, AgAu, AgPd, AuNi, NiPd, PtPd and AuPd such mixing rules may not even yield the correct alloy properties, e.g., heats of mixing, that are closely related to the segregation behavior.
Comparison of ternary metal alloys heats of mixing
Accessing Rare Events with Temperature Programmed Molecular Dynamics
Temperature programmed molecular dynamics method is implemented to access rare events that occur at longer timescales while overcoming the low barriers which hinder the process of determining rare events. TPMD method would provides access to superbasin to superbasin events. This is a well established approach and is widely used for variety of applications.
