Glass transition in hard-core fluids and beyond, using an effective static structure in the mode coupling theory

Area of Science:

• Physics
• Soft Matter Physics
• Computational Physics

Background:

• Dynamical arrest in classical fluids is a key phenomenon in glass formation.
• Mode coupling theory (MCT) often overestimates the tendency towards glass formation.
• Existing modifications aim to correct MCT's predictions while maintaining its core structure.

Purpose of the Study:

• To introduce a simple modification to MCT for more accurate dynamical arrest predictions.
• To address the overestimation of glass formation tendency in classical fluids.
• To validate the modified theory against simulation data for diverse fluid systems.

Main Methods:

• A modified mode coupling theory (MCT) approach is employed.
• Static pair correlations are tempered by computing them at a different state point.
• The pure hard-sphere glass is used for calibration of the MCT equations.
• The intermediate scattering function and time-dependent correlators are analyzed.

Main Results:

• The modified MCT accurately predicts the location of the glass transition.
• Predictions align well with simulation data for pure fluids and mixtures.
• The approach improves predictions in the long-time limit, reducing the non-ergodicity domain.
• The modification is effective for both static and time-dependent correlators.

Conclusions:

• The proposed modification of MCT offers a more accurate description of dynamical arrest in classical fluids.
• This approach successfully corrects MCT's overestimation of glass formation.
• The method demonstrates broad applicability to various fluid systems and interaction potentials.