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Note: A new truncation correction for the configurational temperature extends its applicability to interaction
Anders Lervik1, Øivind Wilhelmsen2, Thuat T Trinh1
1Department of Chemistry, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.
The Journal of Chemical Physics
|February 8, 2016
Summary
We developed a simple correction for configurational temperature that accurately functions even with low truncation values for the shifted and truncated Lennard-Jones potential. This method validates configurational temperature expressions for potentials with discontinuous forces when properly handled.
Area of Science:
- Computational physics
- Statistical mechanics
- Chemical physics
Background:
- Configurational temperature is a key thermodynamic property.
- Standard methods for calculating configurational temperature often require high truncation values for potentials.
- Shifted and truncated Lennard-Jones potentials are widely used but present challenges due to discontinuous forces.
Purpose of the Study:
- To introduce a novel truncation correction for configurational temperature.
- To demonstrate the effectiveness of the correction at low truncation values.
- To validate the applicability of configurational temperature expressions to potentials with discontinuous forces.
Main Methods:
- Development of a simple truncation correction algorithm.
- Application of the correction to the shifted and truncated Lennard-Jones potential.
- Analysis of the correction's performance at varying low truncation values.
Main Results:
- The proposed correction effectively handles low truncation values for the shifted and truncated Lennard-Jones potential.
- The correction demonstrates robustness where previous methods failed.
- Successful application indicates validity for potentials with discontinuous forces.
Conclusions:
- The new truncation correction offers a significant improvement for calculating configurational temperature.
- The findings support the general validity of configurational temperature expressions for potentials with discontinuous forces.
- This work provides a more reliable method for thermodynamic property calculations in simulations.
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