相关论文: Titration in Canonical and Grand-Canonical Ensembl…
The microcanonical ensemble is in important physical situations different from the canonical one even in the thermodynamic limit. In contrast to the canonical ensemble it does not suppress spatially inhomogeneous configurations like phase…
We present a simulation method that allows us to calculate the titration curves for systems undergoing protonation/deprotonation reactions -- such as charged colloidal suspensions with acidic/basic surface groups, polyelectrolytes,…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are…
We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo…
In a recent review~Landsgesell et al., Soft Matter {\bf 15}, 1155 (2019) stated that $\text{pH} - \text{pK}_a$ is a ``universal parameter" for titrating systems. We show that this is not the case. This broken symmetry has important…
Extracting the kinetic properties of a system whose dynamics depend on the pH of the environment with which it exchanges energy and atoms requires sampling the Grand Canonical Ensemble. As an alternative, we present a novel strategy that…
Equilibrium statistics of Hamiltonian systems is correctly described by the microcanonical ensemble, whereas canonical ones fail in the most interesting, mostly inhomogeneous, situations like phase separations or away from the thermodynamic…
In principle, the answer to the posed titular question is undoubtedly 'yes.' But in practice, requisite reference data for homogeneous systems have been obtained with a treatment of intermolecular interactions that is different from that…
We develop a regularization of the quantum microcanonical ensemble, called a Gaussian ensemble, which can be used for derivation of the canonical ensemble from microcanonical principles. The derivation differs from the usual methods by…
Uniformity of the probability measure of phase space is considered in the framework of classical equilibrium thermodynamics. For the canonical and the grand canonical ensembles, relations are given between the phase space uniformities and…
Several approximations are made to study the microcanonical formalism that are valid in the thermodynamics limit. Usually it is assumed that: 1)Stirling approximation can be used to evaluate the number of microstates; 2) the surface entropy…
When we consider canonical average for classical discrete systems under constant composition (specifically, substitutional alloys) as a map phi from a set of many-body interatomic interactions to that of microscopic configuration in…
In complex systems with many degrees of freedom such as spin glass and biomolecular systems, conventional simulations in canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble performs a random…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…
The definition of the fundamental quantity, the chemical potential, is badly confused in the literature: there are at least three distinct definitions in various books and papers. While they all give the same result in the thermodynamic…
For quantum systems that are weakly coupled to a much 'bigger' environment, thermalization of possibly far from equilibrium initial ensembles is demonstrated: for sufficiently large times, the ensemble is for all practical purposes…
We test the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. As a simple example we study Met-enkephalin. The lowest-energy conformation obtained agrees with that determined by…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…