The creation of energy-bearing materials (EMs) is growing swiftly due to military requirements. Thermal breakdown of EMs is a complex process. The development of EMs has been significantly impacted by the recent rapid growth of molecular dynamics (MD) simulation tools. Alfa Chemistry has the capacity to run MD simulations to determine the decomposition energy of a material.
Fig 1. Six possible decomposition channels in 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF). (Li Y, et al. 2021)
Our Theory
We study the decomposition energy using efficient approximate density functional theory, such as Density Functional Based Tight Binding (DFTB) and the DFTB+ source package.
- Density Functional Theory
In the Kohn-Sham (KS) DFT, the total electron energy is calculated using the KS energy functional.
where the electron density has the form,
ψi(r) is the one-electron KS orbital of a fictitious non-interacting electron system, Ts[n] is the kinetic energy of the non-interacting reference system, Exc[n] is the exchange-correlation energy functional, which is approximated in practice, υext is the external potential energy.
The KS orbitals are obtained by solving the one-electron Schrödinger equation,
with the KS Hamiltonian,
It contains an effective potential υeff. KS-DFT theory is formally an exact theory that provides the total energy of an interacting system.
The KS effective potential has the form,
with the exchange-correlation potential given by,
Our Service
Project Name | Decomposition Energy Calculation Service |
Deliverables | We provide all raw data and analysis services to our customers. |
Samples Requirement | Our services require specific requirements from you. |
Timeline Decide | According to customers' needs |
Price | Please contact us for an inquiry |
Application:
Energy decomposition analysis (EDA) is a valuable analytical tool to classify intermolecular interaction energies into energy components such as electrostatic, polarization, charge transfer, exchange and correlation contributions and related chemical phenomena. EDA has been widely used in quantum chemistry. Studies using EDA methods are naturally well suited for assessing molecular bonding forces.
Alfa Chemistry provides fast, professional, high-quality decomposition energy calculation services at competitive prices to clients worldwide. This service is a personalized, customized and innovative research service. Each project needs to be evaluated before we can determine the appropriate analysis plan and price. Clients can contact our research staff directly and give timely feedback on their inquiries. If you are interested in our services, please contact us for more details.
Reference
- Li Y, et al. (2021). "Molecular Dynamics Simulations of the Thermal Decomposition of 3,4-Bis(3-nitrofurazan-4-yl)furoxan." ACS Omega. 6(49): 33470-33481.