Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen

This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitumen by 10 to 100 times. Key advantages...

Pressure-assisted CU sintering for SiC Die-attachment application

Studying the impact of phase behavior in the morphology of molecular dynamics models of bitumen

Conventional Molecular Dynamics (MD) models of bitumen are built by homogeneously mixing molecules in a volume without considering that the molecules in bitumen are known to exhibit phase behavior and form distinctive molecular arrangements. These are known to have a significant impact in the behavior of bitumen, and considering their...

Coalescence kinetics and microstructure evolution of Cu nanoparticles sintering on substrates: a molecular dynamics study

Nano copper sintering technology has great potential to be widely applied in the wide-bandgap semiconductor packaging. In order to investigate the coalescence kinetics of copper nano particles for this application, a molecular dynamic (MD) simulation was carried out at low temperature on a special model containing two substrate and multiple...

Sintering mechanism of Ag nanoparticle-nanoflake: a molecular dynamics simulation

This paper studied the behaviors of sintering between Ag nanoparticle (NP) and nanoflake (NF) in the same size by molecular dynamics simulation. Before the sintering simulation, the melting simulation of NF was carried out to calculate the melting points of NFs and investigate the thermostability of NF. The Lindemann index and potential...