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Learn advanced molecular dynamics simulation techniques for studying solutions in non-equilibrium states, focusing on electrochemical systems and crystal growth processes. Explore the challenges of simulating electrochemical double layers at low ionic concentrations and discover how open systems can be modeled using Grand Canonical ensemble approaches. Examine the Hamiltonian Adaptive Resolution Scheme (H-AdResS) for aqueous solutions, which couples high-resolution quantum mechanical regions with lower-resolution particle reservoirs to create effective grand canonical conditions. Understand the statistical mechanics foundation underlying H-AdResS and its practical implementation challenges in molecular dynamics software packages. Investigate an alternative pseudo-grand-canonical ensemble method that uses membrane systems with harmonic volumetric restraints to control solute osmotic pressure, demonstrated through ice growth simulations in NaCl solutions. Gain insights into nucleation and crystal growth in heterogeneous solutions where driving forces depend on fluid composition, and discover practical solutions for maintaining computational efficiency while achieving accurate out-of-equilibrium simulations.
