Related papers: Extracting bulk properties of self-assembling syst…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
We study the influence of the system size on various static and dynamic properties of a supercooled binary Lennard-Jones liquid via computer simulations. In this way, we demonstrate that the treatment of systems as small as N=65 particles…
We use computer simulations to study a model, first proposed by Wales [1], for the reversible and monodisperse self-assembly of simple icosahedral virus capsid structures. The success and efficiency of assembly as a function of…
Measuring the thermodynamic properties of open quantum systems poses a major challenge. A calorimetric detection has been proposed as a feasible experimental scheme to measure work and fluctuation relations in open quantum systems. However,…
This short survey of recent work in tile self-assembly discusses the use of simulation to classify and separate the computational and expressive power of self-assembly models. The journey begins with the result that there is a single…
The influence of finite size effects, choice of statistical ensemble and contribution of the forces in numerical simulations using the dissipative particle dynamics (DPD) model are revisited here. Finite size effects in stress anisotropy,…
Standard results for the fluctuations of thermodynamic quantities are derived under the assumption of sampling identical systems that are in different, not fully equilibrated states. These results apply to fluctuations with time in a…
The limit of small entropy production is reached in relaxing systems long after preparation, and in stationary driven systems in the limit of small driving power. Surprisingly, for extended systems this limit is not in general the…
We introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the…
A formula to calculate the quantum fluctuations of energy in small subsystems of a hot and relativistic gas is derived. We find an increase in fluctuations for subsystems of small sizes, but we agrees with the energy fluctuations in the…
In this paper, we explore the statistical subtleties of the nonideal Rayleigh gas, in a grand canonical mixture framework. This model allows to consider a large amount of tagged particles close to equilibrium, and their empirical measure,…
For studying the thermodynamic properties of systems using statistical mechanics we propose an ensemble that lies in between the familiar canonical and microcanonical ensembles. From a comparative study of these ensembles we conclude that…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
We consider zero temperature packings of soft spheres, that undergo a jamming to unjamming transition as a function of packing fraction. We compare differences in the structure, as measured from the contact statistics, of a finite subsystem…
We investigate the applicability of machine learning techniques in studying the finite-size effects associated with many-body physics. These techniques have an emerging presence in many-body theory as they have been used for interpolations,…
We study stochastic particle systems made up of heterogeneous units. We introduce a general framework suitable to analytically study this kind of systems and apply it to two particular models of interest in economy and epidemiology. We show…
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation…
In this paper we present a technique for using the bootstrap to estimate the operating characteristics and their variability for certain types of ensemble methods. Bootstrapping a model can require a huge amount of work if the training data…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
A complete approach for the determination of the complex constitutive behaviour of textile composites through finite element simulation is presented in this paper. In this work, simulations of different loading cases are carried out on…