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Determine the mechanical rupture forces and lifetimes of various covalent bonds in one-dimensional polymer chains using first-principles calculations.

May 1, 2000The Journal of Chemical Physics

The mechanical strength of a covalent bond calculated by density functional theory

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MBMartin K. BeyerUniversität Innsbruck

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Implication

Computational study calculates covalent bond rupture forces in one-dimensional polymers, highlighting how force deforms molecular potentials over time.

Key Points

Determine the mechanical rupture forces and lifetimes of various covalent bonds in one-dimensional polymer chains using first-principles calculations.
Employed high-level density functional theory to perform relaxed potential energy surface scans on small model molecules under applied mechanical force.
Constructed analytic Morse potentials matched to well depth and maximum force to represent individual bonds within an infinitely long one-dimensional polymer.
Modeled bond rupture lifetimes through an Arrhenius kinetics framework utilizing optical phonon frequencies and force-deformed activation energies.
Quantified the relationship between applied tensile force and rupture lifetime across seven distinct bond types: C–C, C–N, C–O, Si–C, Si–N, Si–O, and Si–Si.
Demonstrated that external tensile force systematically lowers activation energy barriers, accelerating rupture kinetics according to bond-specific potential deformations and optical phonon frequencies.

Cite This Study

Martin K. Beyer (2000) studied this question.

synapsesocial.com/papers/69dff5722833447a7e255545 https://doi.org/10.1063/1.481330

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Implication

Computational study calculates covalent bond rupture forces in one-dimensional polymers, highlighting how force deforms molecular potentials over time.

The mechanical strength of a covalent bond calculated by density functional theory

Discussion

Member takes

Implication

Key Points

Cite This Study

The mechanical strength of a covalent bond calculated by density functional theory

Discussion

Member takes

Implication

Key Points

Cite This Study

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