A Coarse-Grained Model Based on Morse Potential for Water and n-Alkanes

Area of Science:

• Computational chemistry
• Materials science
• Biophysics

Background:

• Accurate coarse-grained force fields are crucial for extending molecular dynamics simulations.
• Lennard-Jones potentials exhibit inaccuracies, particularly for water simulations.
• Developing improved force fields is essential for modeling complex molecular systems.

Purpose of the Study:

• To develop and validate a coarse-grained force field for water using the Morse potential.
• To create a Morse potential-based force field for alkanes with variable particle sizes.
• To evaluate the performance of the Morse potential against the Lennard-Jones potential in simulations.

Main Methods:

• Coarse-grained molecular dynamics simulations.
• Development of a Morse potential form for pairwise nonbonded interactions.
• Simulation of water and alkanes using the novel force fields.

Main Results:

• The Morse potential force field accurately replicates key water properties.
• The developed alkane force field allows for flexible molecular construction.
• Morse potential simulations enable larger time steps due to a less steep repulsion profile.

Conclusions:

• The Morse potential offers a more accurate and efficient alternative to the Lennard-Jones potential for coarse-grained simulations.
• This work provides a foundation for more accurate modeling of water and complex hydrocarbon systems.
• The study advocates for the adoption of the Morse potential in coarse-grained molecular dynamics.