Physical dimerization of polycyclic aromatic hydrocarbons (PAHs) has been investigated via molecular dynamics (MD) simulation with the ReaxFF reactive force field that is developed to bridge the gap between the quantum mechanism and classical MD. Dynamics and kinetics of homo-molecular PAH collision under different temperatures, impact parameters, and orientations are studied at an atomic level...

Liquid CBN (carbon-boron-nitrogen) hydrogen-storage materials such as 3-methyl-1,2-BN-cyclopentane have the advantage of being easily accessible for use in current liquid-fuel infrastructure. To develop practical liquid CBN hydrogen-storage materials, it is of great importance to understand the reaction pathways of hydrogenation/dehydrogenation in the liquid phase, which are difficult to discov...

Gasification with supercritical water is an efficient process that can be used for the valorization of biomass. Lignin second most abundant biopolymer in biomass and its conversion fundamental future energy value-added chemicals. In this paper, gasification lignin by employing reactive force field molecular dynamics simulations (ReaxFF MD) was investigated. Guaiacyl glycerol-?-guaiacyl ether (G...

The novel carbon allotrope with particular and unique 2D arrangement of atoms similar to a Cairo pentagonal tiling, interplay $sp^{3}$ $sp^{2}$ hybridized is called Penta-graphene (PG). Previous theoretical investigations have shown that PG monolayer mechanically thermodynamically stable, possessing also large band gap $3.25eV$. This new atom in network (non-coplanar pentagons) the focus this w...

Molecular dynamics modeling has provided a powerful tool for simulating and understanding diverse systems – ranging from materials processes to biophysical phenomena. Parallel formulations of these methods have been shown to be among the most scalable scientific computing applications. Many instances of this class of methods rely on a static bond structure for molecules, rendering them infeasib...

Disulfide bonds are important chemical cross-links that control the elasticity of fibrous protein materials such as hair, feather, wool and gluten in breadmaking dough. Here we present a novel computational approach using the first-principles-based ReaxFF reactive force field and demonstrate that this approach can be used to show that the fracture strength of disulfide bonds is decreased under ...

An implementation of the combined evolutionary algorithm for searching extremum of functions with many parameters is proposed. The algorithm designed to optimize parameters of the molecular-dynamics reactive force field potential ReaxFF also can be efficient in many other extrema-searching problems with arbitrary complex objective function. The algorithm itself is a hybrid of two evolutionary m...

The emission of nitrogen oxides (NOx) from coal combustion causes serious environmental problems. Fuel splitting and staging is a promising method for NOx control by modification. In this process, nitrogen-containing compounds generated pyrolysis gas play an important role in regulating generation. Water could potentially change reactions during the process. Adjusting content water may be effec...

Diatoms, bone, nacre and deep-sea sponges are mineralized natural structures found abundantly in nature. They exhibit mechanical properties on par with advanced engineering materials, yet their fundamental building blocks are brittle and weak. An intriguing characteristic of these structures is their heterogeneous distribution of mechanical properties. Specifically, diatoms exhibit nanoscale po...

Incomplete combustion of carbon based materials produces fine, carbon rich particles. Controlled manufacturing of very pure carbon nanoparticles (Carbon Black) can be achieved by, for example, thermal decomposition of gaseous precursors like acetylene and methane. Molecular dynamics simulations of hydrocarbon growth after non-catalyzed thermal decomposition of methane were carried out in order ...