Nonequilibrium structure in sequential assembly.

Phys Rev E Stat Nonlin Soft Matter Phys

Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Published: November 2015

The assembly of monomeric constituents into molecular superstructures through sequential-arrival processes has been simulated and theoretically characterized. When the energetic interactions allow for complete overlap of the particles, the model is equivalent to that of the sequential absorption of soft particles on a surface. In the present work, we consider more general cases by including arbitrary aggregating geometries and varying prescriptions of the connectivity network. The resulting theory accounts for the evolution and final-state configurations through a system of equations governing structural generation. We find that particle geometries differ significantly from those in equilibrium. In particular, variations of structural rigidity and morphology tune particle energetics and result in significant variation in the nonequilibrium distributions of the assembly in comparison to the corresponding equilibrium case.

Download full-text PDF

Source
http://dx.doi.org/10.1103/PhysRevE.92.052108DOI Listing

Publication Analysis

Top Keywords

nonequilibrium structure
4
structure sequential
4
sequential assembly
4
assembly assembly
4
assembly monomeric
4
monomeric constituents
4
constituents molecular
4
molecular superstructures
4
superstructures sequential-arrival
4
sequential-arrival processes
4

Similar Publications

Adsorption and Bulk Assembly of Quaternized Hydroxyethylcellulose-Anionic Surfactant Complexes on Negatively Charged Substrates.

Polymers (Basel)

January 2025

Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Ciudad Universitaria, Plaza de la Ciencias s/n, 28040 Madrid, Spain.

This study examines the adsorption and bulk assembly behaviour of quaternized hydroxyethylcellulose ethoxylate (QHECE)-sodium dodecyl sulphate (SDS) complexes on negatively charged substrates. Due to its quaternized structure, QHECE, which is used in several industries, including cosmetics, exhibits enhanced electrostatic interactions. The phase behaviour and adsorption mechanisms of QHECE-SDS complexes are investigated using model substrates that mimic the wettability and surface charge of damaged hair fibres.

View Article and Find Full Text PDF

CdZnTe (CZT) has garnered substantial attention due to its outstanding performance in room-temperature semiconductor radiation detectors, where carrier transport properties are critical for assessing the detector performance. However, due to the complexities of crystal growth, CZT is prone to defects that affect carrier lifetime and mobility. To investigate how defects affect nonequilibrium carrier transport, nonadiabatic molecular dynamics (NAMD) is employed to examine six types of intrinsic defects and their impact on electron-hole (e-h) recombination.

View Article and Find Full Text PDF

Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions.

View Article and Find Full Text PDF

From molecular dynamics (MD) simulations of melt-quenching and thermal aging procedures in pure Ag, Cu, Ag-Cu binary alloys, and Cu-Zr binary alloys, we have identified two distinct amorphous phases for a metastable undercooled liquid: the homogeneous L-phase with low shear rigidity and the heterogenous G-phase with much higher shear rigidity and a heterogeneity length scale Λ. Here, we examine two-phase equilibration studies showing that the G-phase melts to form the L-phase above ~1,000 K, which then transforms to form the crystal (X) phase; however, below the melting point of the G-Phase (~990 K), the X- and G-phases do not transform into each other. We suggest the presence of a G-phase is likely responsible for embrittlement often observed in metallic glasses.

View Article and Find Full Text PDF

Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC-TaN Alloys.

J Am Chem Soc

January 2025

Department of Metallurgical and Materials Enginerring, Colorado School of Mines, Golden, Colorado 80401, United States.

The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!