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In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One of the main advantages of such approaches is the computational efficiency gained in the coarse-grained region. In this respect the best coarse-grained system to employ in the low resolution region would be the ideal gas, making intermolecular force calculations in the coarse-grained subdomain redundant. In this case, however, a smooth coupling is challenging due to the high energetic imbalance between typical liquids and a system of non-interacting particles. In the present work, we investigate this approach, using as a test case the most biologically relevant fluid, water. We demonstrate that a successful coupling of water to the ideal gas can be achieved with current adaptive resolution methods, and discuss the issues that remain to be addressed.
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first order first transitions there is an interplay between enthalpy and ent
We conduct a rigorous investigation into the thermodynamic instability of ideal Bose gas confined in a cubic box, without assuming thermodynamic limit nor continuous approximation. Based on the exact expression of canonical partition function, we per
In current experiments with cold quantum gases in periodic potentials, interference fringe contrast is typically the easiest signal in which to look for effects of non-trivial many-body dynamics. In order better to calibrate such measurements, we ana
To illustrate Boltzmanns construction of an entropy function that is defined for a single microstate of a system, we present here the simple example of the free expansion of a one dimensional gas of hard point particles. The construction requires one
We consider an ideal Bose gas contained in a cylinder in three spatial dimensions, subjected to a uniform gravitational field. It has been claimed by some authors that there is discrepancy between the semi-classical and quantum calculations in the th