Introduction to Grand Canonical
Sentence Examples
Discover more insights into Grand Canonical
Keywords frequently search together with Grand Canonical
Narrow sentence examples with built-in keyword filters
Grand Canonical sentence examples within density functional theory
These observations are supported by atomic-scale simulations using density functional theory for the cation-intercalated structure of birnessite, ReaxFF reactive force field-based molecular dynamics and ReaxFF-based grand canonical Monte Carlo simulations on the dynamics at the birnessite–water–electrolyte interface.
Full Text
In this work, we followed a multiscale computational approach to unlock both the adsorption- and membrane-based CH4/H2, CH4/N2, and C2H6/CH4 separation potentials of 572 COFs by combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations and density functional theory (DFT) calculations.
Full Text
Grand Canonical sentence examples within molecular dynamics simulation
In this respect, we theoretically investigate Xe/Kr and Xe/Ar separation performances of eight ZIFs, namely ZIF-6, ZIF-11, ZIF-60, ZIF-67, ZIF-69, ZIF-78, ZIF-79, and ZIF-81 using Grand Canonical Monte Carlo and Molecular Dynamics simulations and calculate Xe permeability and permeation selectivity using a newer method suggested previously by our group.
Full Text
In this work, we present a combination of hybrid Grand Canonical Monte Carlo and Molecular Dynamics simulations and experimental measurements to investigate the moisture uptake within nanocellulose foams.
Full Text
Grand Canonical sentence examples within Hybrid Grand Canonical
By adopting the hybrid grand canonical Monte Carlo reactive molecular dynamics (GCMC/RMD) simulations, we examined the oxygen adsorption on three 24-facet nanoparticles respectively enclosed by {310}, {311}, and {331} high-index facets.
Full Text
In this work, we present a combination of hybrid Grand Canonical Monte Carlo and Molecular Dynamics simulations and experimental measurements to investigate the moisture uptake within nanocellulose foams.
Full Text
Learn more from Grand Canonical
Grand Canonical sentence examples within Use Grand Canonical
Herein, we use grand canonical Monte Carlo simulations to study the single-component gas absorption of SO2, N2, CH4, and H2 and binary mixtures of CO2/SO2, CO2/N2, CO2/CH4, and CO2/H2 of varying mole fractions within multivalent ionic liquids (ILs).
Full Text
Here, we use Grand Canonical Molecular Dynamics (GCMD) calculations to investigate how increasing the F-/(F-+OH-) ratio of a prototypical layered silicate (the smectite Na-hectorite) impacts the intercalation behavior of CO2 and H2O at elevated temperature and pressure.
Full Text
Grand Canonical sentence examples within Utilized Grand Canonical
In this work, we have utilized grand canonical Monte Carlo simulations for a simple coarse-grained model of disordered proteins to systematically investigate how sequence distribution, sticker fraction, and chain length impact the formation of finite-size aggregates, which can preempt macroscopic phase separation for some sequences.
Full Text
In this work, we have utilized grand canonical Monte Carlo simulations for a simple coarse-grained model of disordered proteins to systematically investigate how sequence distribution, sticker fraction and chain length influence the phase behavior and regulate the formation of finite-size aggregates preempting macroscopic phase separation for some sequences.
Full Text
Grand Canonical sentence examples within Combining Grand Canonical
In this work, we followed a multiscale computational approach to unlock both the adsorption- and membrane-based CH4/H2, CH4/N2, and C2H6/CH4 separation potentials of 572 COFs by combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations and density functional theory (DFT) calculations.
Full Text
In this work, based on the G-MOFs database, high-throughput computational screening for metal–organic frameworks (MOFs) with high Xe/Kr adsorption selectivity was performed by combining grand canonical Monte Carlo (GCMC) simulations and machine learning (ML) technique for the first time.
Full Text
Grand Canonical sentence examples within Vium Grand Canonical
Hydrogen physisorption in lithium doped fullerene pillared graphene nanocomposites (Li-FPGNs) having tunable pore structures were examined under different temperature and pressure conditions via grand canonical Monte Carlo (GCMC) simulations.
Full Text
A deep insight into the separation mechanism was further obtained via Grand Canonical Monte Carlo (GCMC) simulation and Density Functional Theory (DFT) calculation.
Full Text
Grand Canonical sentence examples within grand canonical monte
In this study, to understand the characteristics of the phase behavior of multicomponent hydrocarbon systems in shale reservoirs, the phase behavior of a CH4/n-C4H10 binary mixture in graphite nanopores was investigated by Grand Canonical Monte Carlo (GCMC) molecular simulation.
Full Text
We used grand canonical Monte Carlo (GCMC) simulations to study the competitive adsorption between CO2 and typical hydrocarbon components (CH4, C2H6, and C3H8).
Full Text
Grand Canonical sentence examples within grand canonical ensemble
The thermodynamics properties of the coexisting phases are evaluated separately using Monte Carlo simulations in the isobaric semigrand canonical ensemble (NPTΔμ).
Full Text
We analyze the thermodynamics of these hairy dyonic black holes in canonical and grand canonical ensembles, and find that both electric and magnetic charges have a constructive effect on the stability of the hairy solution.
Full Text
Grand Canonical sentence examples within grand canonical partition
This treatment is based on the grand canonical partition function to give new interpretations of the adsorption process at molecular level for chemical senses: olfaction and taste.
Full Text
We also emphasize the fact that string perturbation theory computes the grand canonical partition function of the family of theories ⊕N SymN (
$$ {\mathbbm{T}}^4 $$
).
Full Text
Grand Canonical sentence examples within grand canonical formulation
Thus, as indicated in previous works, the grand canonical formulation can be exploited in order to determine equilibrium statistical properties of thermalized DNLSE systems.
Full Text
We show that the developed equation of state is the grand canonical formulation of the morphological thermodynamics approach applied to the Lorentz contracted rigid spheres.
Full Text
Grand Canonical sentence examples within grand canonical potential
We elucidate the role of subsurface oxygen on the production of C2 products from CO2 reduction over Cu electrocatalysts using the newly developed grand canonical potential kinetics density functional theory method, which predicts that the rate of C2 production on pure Cu with no O is ∼500 times slower than H2 evolution.
Full Text
Hence, we build a grand canonical potential for this inhomogeneous system to find the equivalence between H–AdResS and density functional theory (DFT).
Full Text
Grand Canonical sentence examples within grand canonical density
A detailed analysis of the electronic structure of three different electrochemical interfaces as a function of the chemical potential (μ) is performed using the grand canonical density functional theory in the joint density functional theory formulation.
Full Text
In this work, a grand canonical density functional theory approach is coupled with solvation models to investigate the electrochemical interfaces under applied potential.
Full Text
Grand Canonical sentence examples within grand canonical thermodynamic
Recently, we have proposed that lipid populations may be controlled by chemical potentials of different lipid species, resulting in semi-grand canonical thermodynamic ensembles.
Full Text
A DFT calculation with the grand canonical thermodynamics model was developed to support the hypothesis that the difference in self-compensation arises from the difference in the formation energies of the VIII-n•donor complexes relative to their onsite configurations.
Full Text
Grand Canonical sentence examples within grand canonical picture
In this study, to understand the characteristics of the phase behavior of multicomponent hydrocarbon systems in shale reservoirs, the phase behavior of a CH4/n-C4H10 binary mixture in graphite nanopores was investigated by Grand Canonical Monte Carlo (GCMC) molecular simulation.
Full Text
We used grand canonical Monte Carlo (GCMC) simulations to study the competitive adsorption between CO2 and typical hydrocarbon components (CH4, C2H6, and C3H8).
Full Text
The thermodynamics properties of the coexisting phases are evaluated separately using Monte Carlo simulations in the isobaric semigrand canonical ensemble (NPTΔμ).
Full Text
We analyze the thermodynamics of these hairy dyonic black holes in canonical and grand canonical ensembles, and find that both electric and magnetic charges have a constructive effect on the stability of the hairy solution.
Full Text
In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range.
Full Text
We study the extended phase space thermodynamics in canonical and grand canonical ensembles where the varying cosmological constant plays the role of an effective thermodynamic pressure.
Full Text
In addition, we consider the particles of the presynaptic region before exocytosis occur as elements of a grand canonical ensemble that is in a thermodynamic equilibrium.
Full Text
The Grand canonical Monte Carlo and Molecular Dynamic were conducted in this paper to investigate the loading, adsorption and diffusion characteristics of CH4, CO2, and N2 in micropores and mesopores.
Full Text
In the grand canonical ensemble, there is an interplay of stability and first-order phase transitions between thermal AdS, the hairy black hole, and the Reissner-Nordström-AdS black hole, whose thermodynamic phase space resembles a solid-liquid-gas system, with an electric potential playing the role of pressure.
Full Text
Finally, global stability and Hawking–Page phase transition of the black holes have been studied making use of the grand canonical ensemble and regarding the Gibbs free energies.
Full Text
Additionally, a computational model based on lattice-gas model and Monte Carlo simulations in the Grand Canonical Ensemble was proposed in order to reproduce the behavior of the system, in terms of ip,a and Ep,a shift with increasing surface coverage by Au nano-agglomerates.
Full Text
Thus, as indicated in previous works, the grand canonical formulation can be exploited in order to determine equilibrium statistical properties of thermalized DNLSE systems.
Full Text
A detailed experimental isotherm of CO2 in γ-alumina was performed and a collection of isotherms was calculated applying Monte Carlo method in the grand canonical ensemble.
Full Text
The model is formulated in the grand canonical ensemble, and the potential of mean force for the polymer-mediated interaction is computed from grand potentials.
Full Text
As an example we work out in detail the case of the grand canonical ensemble at temperature T and magnetic field h for q in the critical regime.
Full Text
Adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube was studied experimentally and by Grand Canonical Monte Carlo (GCMC) simulation.
Full Text
In this study, we performed a high-throughput computational screening based on grand canonical Monte Carlo simulations to identify the high-performance metal-organic frameworks (MOFs) from 1322 computationally ready experimental MOF structures for adsorption-driven osmotic heat engines with LiCl-methanol as the working fluid.
Full Text
7) for equimolar C2H6/C2H4 mixtures, especially in the low-pressure range, which is further confirmed by the results of grand canonical Monte Carlo simulations for C2H6 adsorption in this framework.
Full Text
The sorption isotherms at different temperatures were calculated using the Grand Canonical Monte Carlo (GCMC) method and using the Langmuir adsorption model to fit those isotherms.
Full Text
In this study, we used grand canonical Monte Carlo (GCMC) to simulate and understand the gas adsorption behaviour of UiO-66 and its variants, including UiO-66-NO2, UiO-66-NH2, UiO-66-Br, and UiO-66-(CH3)2, for pure light hydrocarbon gases and their binary mixtures.
Full Text
Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases.
Full Text
In this work, adsorption characteristics of CH4, CO2, and H2O in lignite molecules were simulated through the grand canonical Monte Carlo (GCMC) method and molecular dynamics (MD) method.
Full Text
This article focuses on Grand Canonical Monte Carlo (GCMC) simulation to tailor zirconium-based metal organic frameworks (MOFs) such as UiO-66 (Zr) and MOF-801(Zr).
Full Text
This treatment is based on the grand canonical partition function to give new interpretations of the adsorption process at molecular level for chemical senses: olfaction and taste.
Full Text
We performed a series of grand canonical Monte Carlo simulations at various pore widths.
Full Text
Computational evidence shows that the alchemical hardness is at least as good a descriptor as the combination of other two well‐stabilized descriptors of local hardness, such as the Fukui function and grand canonical local hardness.
Full Text
The adsorption mechanism of CH₄ and CO₂ in Kaolinite slit nanopores has been studied under the simulated conditions of 90 °C and 30 or 50 MPa by the grand canonical Monte Carlo (GCMC) method.
Full Text
A mixed canonical-grand canonical phase diagram was developed to bridge the gap between UHV conditions and true SMSI environments, revealing that, in addition to surface alloy formation, certain ZnOxHy films with stoichiometries that do not exist in bulk are stabilized by Pd in the presence of hydrogen.
Full Text
In this study, hybrid molecular dynamics/grand canonical Monte Carlo (MD/GCMC) simulations for investigating the methane adsorbed density in graphene layers with different pore widths (0.
Full Text
Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$.
Full Text
Thus, the general distribution function and the general clustering parameter for point mass systems is obtained from a grand canonical ensemble discussion.
Full Text
Grand canonical Monte Carlo simulations of gas sorption find that the composite materials possess high CO2 uptake at room temperature and 1 bar (up to ∼8.
Full Text
Adsorption isotherms of methane, ethane, n-butane and nitrogen in the COFs TpPa-1 and 2,3-DhaTph are calculated and compared to results from grand canonical Monte Carlo (GCMC) simulations.
Full Text
An "ensemble", with a varying number of particles, analogous to a grand canonical ensemble in equilibrium, is introduced.
Full Text
Based on this principle, this work used Grand Canonical Monte Carlo and Molecular Dynamics to investigate the microscopic adsorption mechanism of single, binary, and ternary component gases in Wiser bituminous coal molecules.
Full Text
In this paper, vapor adsorption on prototypical MAPbI3, terminated by [MAI]0 and [PbI2]0 surface, at different relative humidity (RH) levels is studied using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations.
Full Text
We also emphasize the fact that string perturbation theory computes the grand canonical partition function of the family of theories ⊕N SymN (
$$ {\mathbbm{T}}^4 $$
).
Full Text
Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations.
Full Text