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Decomposition Energy Calculation

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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.

Six possible decomposition channels in 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF).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.

Density Functional Theory

where the electron density has the form,

Density Functional Theory

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,

Density Functional Theory

with the KS Hamiltonian,

Density Functional Theory

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,

Density Functional Theory

with the exchange-correlation potential given by,

Density Functional Theory

Our Service

Project NameDecomposition Energy Calculation Service
DeliverablesWe provide all raw data and analysis services to our customers.
Samples RequirementOur services require specific requirements from you.
Timeline DecideAccording to customers' needs
PricePlease 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.

Application

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.

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