Abstract

In this manuscript, a function is derived that allows the interactions between the atoms/molecules in nanoparticles, nanodrops, and macroscopic liquid phases to be modeled. One goal of molecular theories is the development of expressions to predict specific physical properties of liquids for which no experimental data are available. A big limitation of reliable applications of known expressions is that they are based on the interactions between pairs of molecules. There is no reason to suppose that the energy of interaction of three or more molecules is the sum of the pairwise interaction energies alone. Here, an interaction function with the limit value w = e2π/e is presented, which allows for the derivation of the atomic mass unit and acts as a bridge between properties of elementary particles and emergent properties of macroscopic systems. The following properties of liquids are presented using the introduced interaction function: melting temperatures of n-alkanes, nanocrystals of polyethylene, melting temperatures of metal nanoparticles, solid–liquid phase transition temperatures for water in nanopores, critical temperatures and critical pressures of n-alkanes, vapor pressures in liquids and liquid droplets, self-diffusion coefficients of compounds in liquids, binary liquid diffusion coefficients, diffusion coefficients in liquids at infinite dilution, diffusion in polymers, and viscosities in liquids.

Highlights

  • Macroscopic systems of atoms and molecules exist as gases, liquids, and solids

  • The interaction function is of fundamental importance for emergent properties in fluid phases and the first term w1 forms a bridge between the fundamental atomic mass unit and macroscopic properties

  • The interaction function in Equation (3) for liquid particles is based on the fundamental properties of natural numbers

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Summary

Introduction

The starting point for the discussion of gases is the completely disordered distribution of the molecules of a perfect gas without a specific volume. The starting point for the discussion of solids is the ordered structure of a perfect crystal. Predictions with reliable results, based only on interactions between pairs of particles, need sophisticated algorithms and high computational efforts. This complex modeling situation is the reason for this investigation, in which a reliable assumption of the interaction basis, combined with a maximum of simplicity for practical applications, is the main goal for prediction modeling of liquid properties

The Interaction Function
The Interaction Function and the Optimal Entropy
Modeling of Liquid-Phase Properties with the Interaction Function
Modeling Vapor Pressures in Liquids Using the Interaction Function
Diffusion in Solids
Diffusion in Liquids
Self-Diffusion Coefficients
Binary Liquid Diffusion Coefficients
Diffusion Coefficients in Liquids at Infinite Dilution
Modeling Viscosities of Liquids Using the Interaction Function
Modeling of Diffusion in Polymers Using the Interaction Function
Conclusions
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