Thermodynamics of adaptive molecular resolution

Area of Science:

• Multiscale modeling
• Computational chemistry
• Statistical mechanics

Background:

• Adaptive Molecular Resolution (AMR) methods bridge atomistic and coarse-grained scales.
• A rigorous thermodynamic framework for AMR is essential for accurate free energy calculations.

Purpose of the Study:

• To present a general thermodynamic formalism for Adaptive Molecular Resolution (AMR).
• To explore new generalizations of AMR inspired by thermodynamic analogies.

Main Methods:

• Development of a thermodynamic formalism based on local thermodynamic equilibrium.
• Identification of the alchemical parameter (λ) as a conjugate variable to potential energy differences (Φ).
• Recovery of relations from statistical mechanics of Hybrid Adaptive Resolution (H-AdResS) simulations.

Main Results:

• Established relations between free energy compensation and thermodynamic potentials within AMR.
• Demonstrated the potential to treat the alchemical parameter (λ) and energy difference (Φ) as thermodynamic variables.
• Proposed generalizations of AMR, including new Maxwell relations.

Conclusions:

• The developed thermodynamic formalism provides a robust foundation for AMR.
• This work opens avenues for advanced multiscale modeling techniques.
• The proposed generalizations enhance the applicability and theoretical rigor of AMR.