following the 1994 northridge and 1995 kobe earthquakes, most of modern structures damaged seriously or devastated totally despite the seismic codes of these countries that had been expected to bear advanced criteria for seismic design of structures. after extensive research, the most probable reason of those destructions was attributed to special specifications of near-field earthquakes. in th...

in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful computational method for fundamental research in science branches such as biology, chemistry, biomedicine physics over the past 60 years. Powered by rapidly advanced supercomputing technologies recent decades, MD entered engineering domain first-principle predictive material properties, physicochemical processes, even...

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Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to exist...

The decomposition mechanism of hot liquid nitromethane at various compressions was studied using reactive force field (ReaxFF) molecular dynamics simulations. A competition between two different initial thermal decomposition schemes is observed, depending on compression. At low densities, unimolecular C-N bond cleavage is the dominant route, producing CH(3) and NO(2) fragments. As density and p...

Large-scale molecular dynamics simulations and the reactive force field ReaxFF were used to study shock-induced initiation in crystalline pentaerythritol tetranitrate (PETN). In the calculations, a PETN single crystal was impacted against a wall, driving a shockwave back through the crystal in the [100] direction. Two impact speeds (4 and 3 km/s) were used to compare strong and moderate shock b...

The surface functionalization of diamonds has been extensively studied through a variety techniques, such as controlled oxidation. Several oxygen groups have detected on oxidized diamonds, C–O–C (ester), C=O (ketonic), and C–OH (hydroxyl). However, the composition relative concentration these diamond surfaces can be affected by type oxygenation treatment quality. To investigate stability oxygen...

C black is a class of substantial materials with a long history of applications. However, apart from some descriptions of primary reactions, subsequent processes leading up to the final formation mechanism remain unclear. This mechanism is also crucial for understanding the formation of other carbonaceous materials. In this work, we visualize C black formation by acetylene pyrolysis using molec...

Nanocrystals are promising structures, but they are too large for achieving maximum energy storage performance. We show that rescaling 3-nm particles through lithiation followed by delithiation leads to high-performance energy storage by realizing high capacitance close to the theoretical capacitance available via ion-to-atom redox reactions. Reactive force-field (ReaxFF) molecular dynamics sim...