Related papers: Shape-free theory for the self-assembly kinetics i…
For classical discrete systems under constant composition, it has been considered that genuine thermodynamic variables such as free energy cannot be generally determined from information about a single or a few selected microscopic states.…
We use computer simulations to investigate self-assembly in a system of model chaperonin proteins, and in an Ising lattice gas. We discuss the mechanisms responsible for rapid and efficient assembly in these systems, and we use measurements…
We derive a systematic approach to the thermodynamics of quantum systems based on the underlying symmetry groups. We show that the entropy of a system can be described in terms of group-theoretical quantities that are largely independent of…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
We study a model of synthetic molecular motor - a [3]-catenane consisting of two small macrocycles mechanically interlocked with a bigger one - subjected to a time-dependent driving using stochastic thermodynamics. The model presents…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
We study self-organisation of collective motion as a thermodynamic phenomenon, in the context of the first law of thermodynamics. It is expected that the coherent ordered motion typically self-organises in the presence of changes in the…
We study, in general terms, the process by which a pure state can ``self-thermalize'' and {\em appear} to be described by a microcanonical density matrix. This requires a quantum mechanical version of the Gibbsian coarse graining that…
The thermodynamics for a system with given temperature, density, and volume is described by the Canonical ensemble. The thermodynamics for a corresponding system with the same temperature, volume, and average density is described by the…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
We argue that a very large class of quantum pure states of isolated macroscopic bodies have sharply peaked energy distributions, with their width relative to the average scaling between $\sim N^{-1}$ and $\sim N^{-1/2}$, with $N \gg 1$, the…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
We use analytic theory and computer simulation to study patterns formed during the growth of two-component assemblies in 2D and 3D. We show that these patterns undergo a nonequilibrium phase transition, at a particular growth rate, between…
I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and…
The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic…
It is well-known in thermodynamics that the creation of correlations costs work. It seems then a truism that if a thermodynamic transformation A->B is impossible, so will be any transformation that in sending A to B also correlates among…
We consider the self-assembly of composite structures from a group of nanocomponents, each consisting of particles within an $N$-atom system. Self-assembly pathways and rates for nanocomposites are derived via a multiscale analysis of the…
In the self-assembly process which drives the formation of cellular membranes, micelles, and capsids, a collection of separated subunits spontaneously binds together to form functional and more ordered structures. In this work, we study the…