We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX [cyclic-[CH(2)N(NO(2))](3)] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increase...

succession planning is one the most important survival strategies for effective operation in today turbulent world. apart from the importance of this strategy, in any organization, a diverse set of facilitating and preventing factors emerge in successor planning process which create a challenging force field pro or con to it. in this research, while facilitating and preventing methods in execut...

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

This manual is for the two simulation programs which have come to existence as a result of our ReaxFF realization efforts. Our initial efforts have led to the SerialReax program, which is a sequential implementation for ReaxFF. SerialReax has helped us in verifying the accuracy of our implementation in C against the original ReaxFF code which was developed in Fortran, such a task would be cumbe...

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization ener...

Competing, coverage-dependent pathways for ethane (CH3CH3) decomposition on Ni(111) are proposed on the basis of quantum mechanics (QM) calculations, performed by using the PBE flavor of density functional theory (DFT), for all C2Hy species adsorbed to a periodically infinite Ni(111) surface. For CH2CH3, CHCH3, and CCH3, we find that the surface C is tetrahedral in each case, with the surface C...

The outstanding thermal, optical, electrical and mechanical properties of molybdenum disolphide (MoS2) heterostructures make them exceptional candidates for an extensive area applications. Nevertheless, despite considerable technological academic interest, there is presently a few information regarding the these novel two-dimensional (2D) materials in presence defects. In this manuscript, we pe...

A universal design paradigm in biology is the use of hierarchies, which is evident in the structure of proteins, cells, tissues, and organisms, as well as outside the material realm in the design of signaling networks in complex organs such as the brain. A fascinating example of a biological structure is that of diatoms, a microscopic mineralized algae that is mainly composed of amorphous silic...