The relation between grand canonical and canonical Gibbs states

1977 ◽  
Vol 9 (3) ◽  
pp. 447-447
Author(s):  
C. J. Preston
Keyword(s):  
Gibbs States ◽  
Grand Canonical

Statistical mechanics

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Statistical Mechanics ◽  
Potential Model ◽  
Quantum Corrections ◽  
Inhomogeneous Systems ◽  
Hard Constraints ◽  
Complex Liquids ◽  
Fluid Membranes ◽  
Dynamical Properties ◽  
Canonical Ensembles ◽  
Grand Canonical

This chapter contains the essential statistical mechanics required to understand the inner workings of, and interpretation of results from, computer simulations. The microcanonical, canonical, isothermal–isobaric, semigrand and grand canonical ensembles are defined. Thermodynamic, structural, and dynamical properties of simple and complex liquids are related to appropriate functions of molecular positions and velocities. A number of important thermodynamic properties are defined in terms of fluctuations in these ensembles. The effect of the inclusion of hard constraints in the underlying potential model on the calculated properties is considered, and the addition of long-range and quantum corrections to classical simulations is presented. The extension of statistical mechanics to describe inhomogeneous systems such as the planar gas–liquid interface, fluid membranes, and liquid crystals, and its application in the simulation of these systems, are discussed.

scholarly journals Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Jing Zhang ◽  
Jiren Wang ◽  
Chunhua Zhang ◽  
Zongxiang Li ◽  
Jinchao Zhu ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Air Leakage ◽  
Adsorption Characteristics ◽  
Adsorption Sites ◽  
Simulation Based ◽  
Lignite Coal ◽  
Model C ◽  
Grand Canonical

AbstractTo study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. 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. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.

scholarly journals A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

AIP Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 045306
Author(s):  
Georg Daniel Förster ◽  
Thomas D. Swinburne ◽  
Hua Jiang ◽  
Esko Kauppinen ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Grand Canonical

scholarly journals Improved Thermal Area Law and Quasilinear Time Algorithm for Quantum Gibbs States

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Tomotaka Kuwahara ◽  
Álvaro M. Alhambra ◽  
Anurag Anshu
Keyword(s):  
Time Algorithm ◽  
Gibbs States ◽  
Area Law
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