Properties and promise of catenated nitrogen systems as high-energy-density materials
OT O'Sullivan, MJ Zdilla - Chemical reviews, 2020 - ACS Publications
The properties of catenated nitrogen molecules, molecules containing internal chains of
bonded nitrogen atoms, is of fundamental scientific interest in chemical structure and …
bonded nitrogen atoms, is of fundamental scientific interest in chemical structure and …
Catalytic effects of nano additives on decomposition and combustion of RDX-, HMX-, and AP-based energetic compositions
Abstract The RDX, HMX, and AP are currently the most widely used energetic ingredients in
composite solid propellants, since the newly developed energetic compounds are still …
composite solid propellants, since the newly developed energetic compounds are still …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …
exploring, develo** and optimizing material properties. Methods based on the principles …
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
K Chenoweth, ACT Van Duin… - The Journal of Physical …, 2008 - ACS Publications
To investigate the initial chemical events associated with high-temperature gas-phase
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP)
are well-known not to account adequately for the London dispersion (van der Waals …
are well-known not to account adequately for the London dispersion (van der Waals …
Tuning the mechanical properties of graphene oxide paper and its associated polymer nanocomposites by controlling cooperative intersheet hydrogen bonding
The mechanical properties of pristine graphene oxide paper and paper-like films of polyvinyl
alcohol (PVA)-graphene oxide nanocomposite are investigated in a joint experimental …
alcohol (PVA)-graphene oxide nanocomposite are investigated in a joint experimental …
Mechanical properties of graphyne
Carbon nanotubes and graphene have paved the way for the next step in the evolution of
carbon materials. Among the novel forms of carbon allotropes is graphyne–a two …
carbon materials. Among the novel forms of carbon allotropes is graphyne–a two …
Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Exploring reaction mechanism for ammonia/methane combustion via reactive molecular dynamics simulations
Ammonia has gained growing attention as a carbon-free fuel. However, extensive studies
are still needed to clarify and complete reaction mechanisms for ammonia combustion over …
are still needed to clarify and complete reaction mechanisms for ammonia combustion over …
Carbon cluster formation during thermal decomposition of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine and 1, 3, 5-triamino-2, 4, 6-trinitrobenzene high …
L Zhang, SV Zybin, ACT Van Duin… - The Journal of …, 2009 - ACS Publications
We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF
reactive force field to study the thermal decomposition of 1, 3, 5-triamino-2, 4, 6 …
reactive force field to study the thermal decomposition of 1, 3, 5-triamino-2, 4, 6 …