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Register a new userAdvantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
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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.
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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 entropy. Based on this idea, to drive crystallization in molecular simulations, we introduce two collective variables, one enthalpic and the other entropic. Defined in this way, these collective variables do not prejudge the structure the system is going to crystallize into. We show the usefulness of this approach by studying the case of sodium and aluminum that crystallize in the bcc and fcc crystalline structure, respectively. Using these two generic collective variables, we perform variationally enhanced sampling and well tempered metadynamics simulations, and find that the systems transform spontaneously and reversibly between the liquid and the solid phases.
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 perform numerical computations up to the number of particles one million. We report that if the number of particles is equal to or greater than a certain critical value, which turns out to be 7616, the ideal Bose gas subject to Dirichlet boundary condition reveals a thermodynamic instability. Accordingly we demonstrate - for the first time - that, a system consisting of finite number of particles can exhibit a discontinuous phase transition featuring a genuine mathematical singularity, provided we keep not volume but pressure constant. The specific number, 7616 can be regarded as a characteristic number of cube that is the geometric shape of the box.
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 analyse the background effect of thermal decoherence as it occurs in the absence of dynamical interparticle interactions. We study the effect of optical lattice potentials, as experimentally applied, on the condensed fraction of a non-interacting Bose gas in local thermal equilibrium at finite temperatures. We show that the experimentally observed decrease of the condensate fraction in the presence of the lattice can be attributed, up to a threshold lattice height, purely to ideal gas thermodynamics; conversely we confirm that sharper decreases in first-order coherence observed in stronger lattices are indeed attributable to many-body physics. Our results also suggest that the fringe visibility kinks observed in F.Gerbier et al., Phys. Rev. Lett. 95, 050404 (2005) may be explained in terms of the competition between increasing lattice strength and increasing mean gas density, as the gaussian profile of the red-detuned lattice lasers also increases the effective strength of the harmonic trap.
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 to define macrostates, corresponding to macroscopic observables. We discuss two different choices, both of which yield the thermodynamic entropy when the gas is in equilibrium. We show that during the free expansion process, both the entropies converge to the equilibrium value at long times. The rate of growth of entropy, for the two choice of macrostates, depends on the coarse graining used to define them, with different limiting behaviour as the coarse graining gets finer. We also find that for only one of the two choices is the entropy a monotonically increasing function of time. Our system is non-ergodic, non-chaotic and essentially non-interacting; our results thus illustrate that these concepts are not very relevant for the question of irreversibility and entropy increase. Rather, the notions of typicality, large numbers and coarse-graining are the important factors. We demonstrate these ideas through extensive simulations as well as analytic results.
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 thermal properties of such a system. To check this claim, we calculate the heat capacity and isothermal compressibility of this system semi-classically as well as from the quantum spectrum of the density of states. The quantum calculation is done for a finite number of particles. We find good agreement between the two calculations when the number of particles are taken to be large. We also find that this system has the same thermal properties as an ideal five dimensional Bose gas.
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