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DY: Fachverband Dynamik und Statistische Physik

DY 43: Poster: Statistical Physics

DY 43.10: Poster

Wednesday, March 11, 2026, 15:00–18:00, P5

From Gradients to Flux: Towards A General Strategy for Non-Equilibrium Molecular Dynamics Simulations — •Daniel Padilla-González, Diego Veloza-Diaz, Mauricio Sevilla, Kurt Kremer, and Robinson Cortes-Huerto — Max Planck Institute for Polymer Research, Mainz, Germany

The numerical simulation of molecular systems under external gradients is crucial for understanding processes in which local solvation and diffusion play a central role, common to applications in nanofluidics and biological transport. Few computational methods can handle the stationary non-equilibrium, open-boundary conditions present in reality while consistently sampling the grand canonical (GC) ensemble in equilibrium. The Hamiltonian Adaptive resolution simulation (AdResS) provides a framework for this purpose by coupling a fully atomistic region to a coarse-grained reservoir that acts as a thermodynamic bath. AdResS can be combined with particle insertion (PI) steps [1] to reproduce GC conditions and to impose controlled gradients by connecting the atomistic region to multiple reservoirs at different state points [2]. This strategy enables the study of non-equilibrium situations in which particle fluxes appear across the system. In this project, by considering simple liquids and mixtures, we aim to evaluate the applicability of the AdResS+PI methodology to the study of stationary flows generated by temperature, density, and concentration gradients.

[1] J. Chem. Phys. 162, 080901 (2025)

[2] J. Chem. Phys. 152, 194104 (2020)

Keywords: Non-equilibrium; Molecular Dynamics; Gran canonical ensemble; Stationary flow; Open-boundary conditions