Operator splitting algorithm for isokinetic SLLOD molecular dynamics

Area of Science:

• Computational physics
• Molecular dynamics simulations
• Statistical mechanics

Background:

• The Gaussian thermostated SLLOD equations of motion are crucial for simulating systems under shear.
• Existing methods can be computationally intensive and limit simulation parameters.

Purpose of the Study:

• To develop a computationally efficient simulation algorithm for Gaussian thermostated SLLOD equations of motion.
• To enable homogeneous equilibrium and nonequilibrium isokinetic molecular dynamics simulations.
• To allow for larger integration time steps compared to traditional methods.

Main Methods:

• Application of an operator splitting method.
• Derivation of complete analytical solutions for the SLLOD equations of motion.
• Implementation for homogeneous equilibrium and nonequilibrium simulations.

Main Results:

• The developed algorithm is computationally efficient.
• Larger integration time steps are achievable.
• Demonstrated accuracy and utility using the Weeks-Chandler-Anderson fluid model.
• The method does not permit simulations at lower shear rates than older methods.

Conclusions:

• The operator splitting method offers a significant advancement in molecular dynamics simulations under shear.
• The algorithm enhances computational efficiency and allows for extended time steps.
• Further research may explore its applicability to systems with different shear rate requirements.