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Improving computational accuracy in dissipative particle dynamics via a high order symplectic method.

Toru Yamada¹, Shugo Itoh¹, Yohei Morinishi¹

¹Graduate School of Engineering, Nagoya Institute of Technology, Gokisocho, Showa-ku, Nagoya 466-8555, Japan.

The Journal of Chemical Physics

|June 17, 2018

Summary

Researchers improved dissipative particle dynamics simulations by modifying the time integration scheme. A fourth-order symplectic scheme enhanced numerical accuracy, especially for large time increments, ensuring better temporal resolution.

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Area of Science:

Computational Physics
Molecular Dynamics

Background:

Dissipative Particle Dynamics (DPD) simulations are crucial for studying complex fluids.
Existing numerical schemes often face limitations in accuracy, particularly with larger time steps.

Purpose of the Study:

To enhance the numerical accuracy of DPD simulations.
To investigate improvements in the standard Liouville part of the time integration scheme.

Main Methods:

Modification of the numerical time integration scheme for DPD.
Utilized a fourth-order symplectic scheme for the Liouville part.
Assessed numerical accuracy using configurational temperature.
Performed simulations across a wide range of time increments.

Main Results:

The fourth-order symplectic scheme significantly improved numerical accuracy compared to existing methods.
Adequate temporal resolution was achieved with the modified scheme, even for large time increments.
Computational error exhibited varying orders of accuracy depending on the time increment range.

Conclusions:

The proposed modification offers a substantial improvement in DPD simulation accuracy.
The choice of time integration scheme is critical for achieving reliable simulation results.
Understanding the dominant error sources (conservative and random forces) is key for optimizing simulations across different time scales.