Silicon is a high-capacity anode material for lithium-ion batteries. Electrochemical cycling of Si electrodes usually produces amorphous LixSi (a-LixSi) alloys at room temperature. Despite intensive investigation of the electrochemical behaviors of a-LixSi alloys, their mechanical properties and underlying atomistic mechanisms remain largely unexplored. Here we perform molecular dynamics simula...

Coal splitting and staging is a promising technology to reduce nitrogen oxides (NOx) emissions from coal combustion through transforming nitrogenous pollutants into environmentally friendly gasses such as (N2). During this process, the species in pyrolysis gas play dominant role NOx reduction. In research, series of reactive force field (ReaxFF) molecular dynamics (MD) simulations are conducted...

Engineering atomic-scale defects is crucial for realizing wafer-scale, single-crystalline transition metal dichalcogenide monolayers electronic devices. However, connecting to larger morphologies poses a significant challenge. Using electron microscopy and atomistic simulations, we provide insights into WS2 crystal growth mechanisms, providing direct link between synthetic conditions the micros...

Coal splitting and reburning is a promising technology to control NO emissions during coal combustion. During this process, pyrolysis gas used as reburn fuel convert N2. Nitrogen-containing compounds (HCN NH3) play dominant roles in the reduction performance. In study, we investigated influence of nitrogen-free species (CH4, CO H2) on by HCN NH3 via reactive force field (ReaxFF) molecular dynam...

Interfacial properties of n-alkylsilane monolayers on silica have been investigated with molecular dynamics simulations using both reactive and classical (i.e., nonreactive) force fields. A synthesis mimetic simulation (SMS) procedure using the reactive force field ReaxFF has been developed to mimic the experimental processing of silicon wafers involved in the preparation of alkylsilane monolay...

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Rea...

Abstract We study the thermal decomposition of cellulose using molecular simulations based on ReaxFF reactive force field. Our analysis focuses mechanism and kinetics chain scission, their sensitivity condensed phase environment. For this purpose, we simulate amorphous partially crystalline at various heating rates. find that degradation begins with depolymerization via glycosidic bond cleavage...

The widescale importance and rich phenomenology of water continue to motivate the development computational models. ReaxFF force fields incorporate many characteristics desirable for modeling aqueous systems: molecular flexibility, polarization, chemical reactivity (bond formation breaking). However, their ability model general properties has not been evaluated in detail. We present comprehensi...