(364g) Equation of State of the One-Dimensional Lennard-Jones System: Thermodynamics and Fluctuations
AIChE Annual Meeting
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties and Phase Behavior
Tuesday, November 12, 2019 - 2:42pm to 3:00pm
The Lennard-Jones pair potential is a simple and familiar interaction model, and thus, a good place to begin studying the properties of 1D systems. We have applied John A. Barkerâs general equation of state for 1D systems of classical particles to obtain the equation of state of the 1D Lennard-Jones fluid. In addition to presenting the density, internal energy, and entropy of this system, we consider properties dependent on first-order fluctuations, including heat capacity, compressibility, coefficient of thermal expansion, and thermal pressure coefficient. We obtain numerical solutions for these properties within a large subset of the thermodynamic phase space. We then test the resulting density and internal energy expressions using isothermal-isobaric Monte Carlo simulation, obtaining excellent agreement. We will describe the expressions obtained for these properties, our methods of numerical solution and simulation, and the results obtained.