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Moreover, grand canonical ensemble Monte Carlo (GCMC) simulations reveal that at room temperature the hydrogen gravimetric density (HGD) adsorbed on 37Li@C139B31 reaches up to 11.
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Therefore, we conducted grand canonical ensemble Monte Carlo simulations to investigate the adsorption and separation of propane and propene in one-dimensional (ATS, MOR, and AWO), two-dimensional (MWW, FER, and BOG) and three-dimensional (MFI, BEA, FAU) zeolites.
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Grand Canonical Ensemble sentence examples within grand canonical ensemble formalism
By using a grand canonical ensemble formalism we show that such systems exhibit, in addition to the Berezinskii-Kosterlitz-Thouless (BKT) and thermal phases, the intermediate region.
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We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consistent constraint to control the sign problem.
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For large systems and low concentrations the approach is equivalent to the grand-canonical ensemble; for small systems we find significant deviations.
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To explain the influence of topology on the adsorption and separation of SO2 in flue gas, the adsorption and separation behaviors of SO2 in ZIFs with the same composition and different topologies were investigated via the grand-canonical ensemble Monte Carlo method.
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We present a practical analysis of the fermion sign problem in fermionic path integral Monte Carlo (PIMC) simulations in the grand-canonical ensemble (GCE).
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We derive an effective grand-canonical ensemble and generalized Einstein relations for the selectivity filter, assuming strongly coordinated ionic motion, and allowing for ionic Coulomb blockade.
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Set within a semi-grand-canonical Monte Carlo (SGCMC) simulation environment, an auxiliary field-the bond rupture potential-is introduced to generate a sufficiently large number of possible microstates in the semi-grand-canonical ensemble, and associated energy and bond fluctuations.
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We introduce a nonequilibrium grand-canonical ensemble defined by considering the stationary state of a driven system of particles put in contact with a particle reservoir.
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The MMA level density ρ reaches the well-known grand-canonical ensemble limit (Fermi gas asymptotic) for large S related to large excitation energies, and also reaches the finite micro-canonical limit for small combinatorial entropy S at low excitation energies (the constant “temperature” model).
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Helical density is described within the grand-canonical ensemble formalism via a chemical potential, μH.
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The corresponding thermodynamics is an alternative for the grand-canonical ensemble that correctly counts the number of states.
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Our methods are applicable for both the canonical and grand-canonical ensembles.
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Excellent overall agreement is found for a large set of system parameters, including variations in concentration, ionic size- and valency-asymmetries, applied voltages and electrode separation, provided the differences between the canonical ensemble of the BD simulations and the grand-canonical ensemble of DFT are properly taken into account.
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The noncongruent liquid-gas phase transition (LGPT) in asymmetric nuclear matter is studied using the recently developed quantum van der Waals model in the grand canonical ensemble.
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While unconstrained and grand canonical ensembles are equivalent for this model, we found inequivalence between the unconstrained and isothermal-isobaric ensembles.
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Dealing with a few-fermion system in the canonical ensemble, rather than in the grand canonical ensemble, shows that a few-fermion system with odd number fermions behaves differently from a few-fermion system with even number fermions.
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The pair cluster (dimer) is studied within the framework of the extended Hubbard model and the grand canonical ensemble.
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Using these findings, a vacancy-pair free (VPF) model was then constructed based on grand canonical ensemble (GCE) theory to predict the composition-dependent equilibrium potential for.
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Calculations are possible within the grand canonical ensemble, the canonical ensemble, as well as in mixed-canonical ensembles combining the canonical treatment of certain conserved charges with the grand-canonical treatment of other conserved charges.
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By means of the grand canonical ensemble and using statistical physics, experimental adsorption isotherms of hydrogen on three adsorbents (zeolite A, X and Y) at T = 77 K have been best fitted with a developed monolayer model with one type of sites.
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Monte Carlo molecular simulations in grand canonical ensemble were performed to study the H2S, CO2 and CH4 adsorption and separation on the MIL-47 and the functionalized MIL-47-X (X = -OH and -OCH3).
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We prove convergence of the cluster expansion for the grand canonical ensemble of the effective system of large objects.
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Studies of the importance of shape considering both adsorption molecule and pore geometry were performed by Monte Carlo simulation in grand canonical ensemble (GCMC) for activated carbons (AC).
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Moreover, grand canonical ensemble Monte Carlo (GCMC) simulations reveal that at room temperature the hydrogen gravimetric density (HGD) adsorbed on 37Li@C139B31 reaches up to 11.
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While conventional DFT for open systems uses only the true electron density as basic variable, left/right N-centered ensemble DFT relies instead on (a) a fictitious ensemble density that integrates to a central (integral) number N of electrons, and (b) a grand canonical ensemble weight α which is equal to the deviation of the true electron number from N.
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Despite its tremendous importance and success, the renormalized energy form was firstly only suggested with no detailed derivation, and was then "derived" in the grand canonical ensemble.
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In the framework of the grand canonical ensemble, the equation of state of the system in terms of chemical potential-temperature and terms of density-temperature is calculated for a wide range of density and temperature.
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Therefore, we conducted grand canonical ensemble Monte Carlo simulations to investigate the adsorption and separation of propane and propene in one-dimensional (ATS, MOR, and AWO), two-dimensional (MWW, FER, and BOG) and three-dimensional (MFI, BEA, FAU) zeolites.
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Then, we perform a thermodynamical analysis to reveal the existence of a critical behavior for black holes in dRGT massive gravity with two different critical points through canonical and grand canonical ensembles.
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The behavior under confinement of nanoparticles interacting with the short-range attraction and long-range repulsion potential is studied by means of Monte Carlo simulations in the grand canonical ensemble.
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Thermodynamic properties of systems with repulsive interactions, are considered in the grand canonical ensemble.
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In this work, we use the grand canonical ensemble Monte Carlo simulation to systematically investigate the selectivities of 23 different kinds of representative metal organic framework (MOFs) for Rn separation from the Rn/N2 and Rn/O2 mixtures at 298 K.
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A lower bound on the grand partition function of a classical charge-symmetric system is adapted to the neutral grand canonical ensemble, in which the system is constrained to have zero total charge.
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We also examine the phase structure in the grand canonical ensemble, and demonstrate the presence of a new reentrant phase transition from radiation, to an intermediate size black hole, and back to radiation.
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We establish a model based on chemical reaction networks to study regulation of membranes, resulting in multiple semi-grand canonical ensembles.
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It is shown that, for charged TBHs in the grand canonical ensemble, the van der Waals (vdW) phase transition could take place in $d \ge 5$, the reentrant phase transition (RPT) in $d \ge 6$ and the analogue of triple point in $d \ge 7$ which are different from the results of canonical ensemble.
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Atomistic modeling of electrocatalytic reactions is most naturally conducted within the grand canonical ensemble (GCE) which enables fixed chemical potential calculations.
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We construct a quantum kinetic theory of a weakly interacting critical boson gas using the expectation values of products of Heisenberg field operators in the grand canonical ensemble.
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Unlike the thermodynamics of Reissner-N\"{o}rdstrom (RN) black hole in this `extended' framework, the presence of the scalar field and its self-interaction make also the criticality possible in the grand canonical ensemble.
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Monte Carlo simulations are performed in the grand canonical ensemble using transition matrix.
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The potentials of redox systems involving nitrogen, oxygen and metal ions of the first row transition series have been computed according to the general approach of the grand canonical ensemble which leads to the equilibrium value of the reduction potential via a (complete) sampling of configuration space at a given temperature.
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, when fixing the so-called total mass within the film, the CCF is repulsive for large absolute values of the total OP, instead of attractive as in the grand canonical ensemble.
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using the fixed particle ensemble method); and we also derive exact expression of the partition function for the defected self-avoiding semi-flexible polymer chain in the thermodynamic limit using the grand canonical ensemble theory.
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For this objective, the Hill model developed using grand canonical ensemble was successfully applied.
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The global stability of the black holes have been studied through the grand canonical ensemble method.
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The standard form of the J-equation extends the domain of applications of the standard quantum Jarzynski equation in two respects: It includes systems that are initially only in local equilibrium, and it extends this equation to the cases where the local equilibrium is described by microcanononical, canonical, or grand canonical ensembles.
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The comparison between the grand canonical and canonical ensembles shows that our calculation in the grand canonical ensemble is reliable.
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We consider a grand canonical ensemble of the static and extremal black holes, when an equivalence of electric charge and mass of individual black hole is assumed.
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A lattice model of terephthalic acid (TPA) and iron ordering on Cu (100) surface is proposed and investigated using Monte Carlo simulation in grand canonical ensemble.
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Specifically, we use bootstrap methods to show that in the grand canonical ensemble, at low temperature with a chemical potential sourcing large angular momentum, the density of states and correlation functions are determined by the Schwarzian theory, up to parametrically small corrections.
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Our study demonstrates the validity of the fluctuation theorems of the grand canonical ensemble in nonequilibrium processes with particle creation and annihilation.
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The absorption rate of nonlinear inverse-bremsstrahlung for a grand canonical ensemble of fermionic chiral particles is calculated using the obtained solution.
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To match the experimental findings of the statistical behavior, we consider the structures in a grand canonical ensemble and find a fugacity value corresponding to an appropriate number of stems.
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the grand canonical ensemble, where the system is characterized by quantities \(\mu , V, T\), nammely chemical potential, volume, and temperature, respectively.
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Different statistical physics models on the basis of the grand canonical ensemble were also applied for a deeper interpretation of the MG adsorption mechanism.
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The general formalism for the nonextensive statistics based on the Landsberg-Vedral parametric entropy in the framework of the microcanonical, canonical and grand canonical ensembles was derived.
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By using a grand canonical ensemble formalism we show that such systems exhibit, in addition to the Berezinskii-Kosterlitz-Thouless (BKT) and thermal phases, the intermediate region.
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We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consistent constraint to control the sign problem.
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We calculate, analytically and numerically, the thermodynamic quantities in canonical and grand canonical ensembles.
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Compacted montmorillonite (the most significant constituent of bentonite) was employed as a proxy for bentonite in atomistic Monte Carlo simulations in the grand canonical ensemble.
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We show that vapor-liquid phase equilibria (VLE) calculated with Monte Carlo simulations in the grand canonical ensemble and dynamic properties calculated with molecular dynamics simulations can be calculated reliably using this modification to describe the electrostatic interactions.
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The thermodynamic behaviour of the solution is found to be similar to that of the Lifshitz black hole, where a phase transition may occur for sufficiently small charge in the canonical ensemble, or sufficiently small potential in the grand canonical ensemble.
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The phase structures and transitions of these two types of BI black holes, namely BI-AdS black holes and BI black holes in a cavity, are investigated in a grand canonical ensemble, where the temperature and the potential are fixed.
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Based on the phase diagrams, built with the help of a corresponding transformation of model parameters within the framework of the grand canonical ensemble, the conditions of the superfluid phase existence at the boson-fermion attraction are analyzed.
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The black hole heat capacity and Gibbs free energy have been calculated and the local and global stabilities of the black holes have been analyzed making use of the canonical and grand canonical ensembles, respectively.
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In this work, we performed grand canonical ensemble Monte Carlo (GCMC) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the zeolites.
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We further study the parameter space of charged slowly accelerating $f(R)$ AdS black holes before investigating the behaviour of the free energy in both the canonical and grand canonical ensembles.
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Vapor-liquid phase equilibria are calculated using Monte Carlo simulations in the grand canonical ensemble, using a MC scheme with multiparticle moves.
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Three different ensembles are used in the analysis: the grand canonical ensemble, the canonical ensemble with exact strangeness conservation, and the canonical ensemble with exact baryon number, strangeness, and electric charge conservation.
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Three different ensembles are used in the analysis; namely, the grand canonical ensemble, the canonical ensemble with exact strangeness conservation, and the canonical ensemble with exact baryon number, strangeness, and electric charge conservation.
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