Abstract
The thermodynamics and the configuration space structure of the Lennard-Jones fluid are studied using a first-principles integral equation theory previously employed to compare calculated and computer simulated pair and triplet correlation functions for a model of liquid sodium. The modified Yvon–Born–Green integral equation is solved by a new application of the quasilinearization (Newton–Raphson) method, which is found to be much more efficient and more stable than a simple iterative (Picard) method. For particular thermodynamic states, predicted values of the pressure and internal energy are compared with the predictions derived from other integral equation theories, semiempirical perturbation theories, and computer simulations. Information contained in the triplet correlation function is revealed graphically as a function both of distance and of angle. The isothermal density derivative of the pair correlation function is calculated and is found to differ measurably from the result obtained using the superposition approximation for the triplet correlation function. An experimental test of higher order superposition approximations is suggested.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
