A new and effective method for thermostatting confined fluids

Area of Science:

• Computational physics
• Materials science
• Physical chemistry

Background:

• Conventional thermostatting methods for nanoconfined fluids face limitations.
• Direct fluid thermostatting can introduce unphysical behavior.
• Thermal walls are computationally expensive for large systems.

Purpose of the Study:

• To develop a computationally efficient and physically accurate thermostatting method for nanoconfined fluids.
• To overcome the limitations of existing thermostatting strategies.
• To enable accurate temperature control in complex and large-scale simulations.

Main Methods:

• Introduction of virtual particles superimposed on rigid walls.
• These particles exchange energy with fluid molecules but not with walls or each other.
• Virtual particles' displacements violate the Lindemann criterion, mimicking natural thermalization.

Main Results:

• The proposed method achieves accurate temperature control of nanoconfined fluids.
• It significantly reduces computational cost compared to thermal walls, especially for large systems.
• The technique is effective for complex charged walls and polar fluids like water.

Conclusions:

• The virtual particle thermostatting scheme offers a simple, efficient, and accurate solution for nanoconfined fluid simulations.
• It provides a viable alternative to computationally prohibitive thermal walls and unphysical direct fluid thermostatting.
• This method enhances the reliability and applicability of molecular simulations in various scientific domains.