Related Experiment Video
Updated: Sep 30, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Reference-point-independent dynamics of molecular liquids and glasses in the tensorial formalism
1Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, D-55099 Mainz, Germany. rolf.schilling@uni-mainz.de
Abstract:
We apply the tensorial formalism to the dynamics of molecular liquids and glasses. This formalism separates the degrees of freedom into translational and orientational ones. Using the Mori-Zwanzig projection formalism, the equations of motion for the tensorial density correlators S(lmn,l'm'n')(q-->,t) are derived. For this we show how to choose the slow variables such that the resulting Mori-Zwanzig equations are covariant under a change of the reference point of the body fixed frame. We also prove that the memory kernels obtained from mode-coupling theory (MCT) including all approximations preserve the covariance. This covariance makes, e.g., the glass transition point, the two universal scaling laws and particularly the corresponding exponents independent on the reference point and on the mass and moments of inertia, i.e., they only depend on the properties of the potential energy landscape. Finally, we show that the corresponding MCT questions for linear molecules can be obtained from those for arbitrary molecules and that they differ from earlier equations that are not covariant.
More Related Videos
11:03An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Molecular Comparison of Gases, Liquids, and Solids
Inertia Tensor
The diagonal components of the inertia tensor matrix represent the moments of inertia concerning the principal axes of the object. These primary axes are defined as the axes where the object experiences the least...
The Molecular Nature of Internal Energy
First Law: Particles in Two-dimensional Equilibrium
Newton's first law tells us about the...
First Law: Particles in One-dimensional Equilibrium
Principle of Linear Impulse and Momentum for a System of Particles
Notably, internal forces between particles, occurring in equal and opposite collinear pairs, cancel out and are not part of the equation of motion. This exclusion simplifies the...