Gauge Invariance and hyperforce correlation theory for equilibrium fluid mixtures: Datasets for Kob Andersen and Binary Symmetrical LJ Fluid

These Datasets belong to the following puplication: "Gauge invariance and hyperforce correlation theory for equilibrium fluid mixtures" (to be published) Abstract: We formulate gauge invariance for the equilibrium statistical mechanics of classical multicomponent systems. Species-resolved phase space shifting constitutes a gauge transformation which we analyze using Noether’s theorem and shifting differential operators that encapsulate the gauge invariance. The approach yields exact equilibrium sum rules for general mixtures...The practical accessibility of the framework is demonstrated for binary Lennard-Jones mixtures using both adaptive Brownian dynamics and grand canonical Monte Carlo simulations. Specifically, we investigate the force-force pair correlation structure of theKob-Andersen bulk liquid and we show results for representative hyperforce correlation functions inWilding et al.’s symmetrical mixture confined between two asymmetric planar parallel walls. The ZIP file contains two datasets: one for the Kob–Andersen fluid and one for a binary symmetric Lennard–Jones fluid. Both datasets were generated using the MBD software package, developed by Florian Sammüller at the University of Bayreuth (https://gitlab.uni-bayreuth.de/bt306964/mbd).The variables analyzed in the accompanying publication can also be accessed through this repository. For the Kob–Andersen dataset, the Adaptive Brownian Dynamics algorithm was used.It contains 30 independent runs of a 70:30 Kob–Andersen mixture at k_B T=1.1 in bulk, with the bulk density fixed at ρ=0.844. The total simulation time corresponds to a Brownian time of 4000. For the binary symmetric Lennard–Jones fluid, the Grand Canonical Monte Carlo algorithm was applied. The system has same-species interactions ϵ11=ϵ22=ϵ and a reduced cross-species interaction ϵ12=0.7 ϵ. The fluid is laterally confined between an attractive and a repulsive wall. This dataset includes three state points: - gas: k_B T = 0.98 and μ=−3.05 ϵ with 2×10^9 single-particle moves- mixed liquid: k_B T = 0.98 and μ=−2.85 ϵ with 3×10^9 single-particle moves - demixed liquid: k_B T = 0.98 and μ=−2.65 ϵ with 3×10^9 single-particle moves More details regarding those datasets and their purpose can be found in the publication.