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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…
This paper presents an extended coarse-grained investigation of the elastic properties of polystyrene. In particular, we employ the well-known MARTINI force field and its modifications to perform extended molecular dynamics simulations at…
Glasses exhibit spatially inhomogeneous elastic properties, which can be investigated by measuring their elastic moduli at a local scale. Various methods to evaluate the local elastic modulus have been proposed in the literature. A first…
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system where interactions are inexpensive to evaluate numerically.…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
This work studies the dynamics of a one dimensional elastic bar with random elastic modulus and prescribed boundary conditions, say, fixed at one end, and attached to a lumped mass and two springs (one linear and another nonlinear) on the…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
We present Monte Carlo simulations of an ultra coarse-grained lipid bilayer with different number of lipids on both leaflets. In the simulations, we employ a new method for measuring the elastic parameters of the membrane, including the…
We present a new and efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e. smooth curves…
Modeling the intermittent behavior of turbulent energy dissipation processes both in space and time is often a relevant problem when dealing with phenomena occurring in high Reynolds number flows, especially in astrophysical and space…
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical…
The mechanics of a foam typically depends on the bubble geometry, topology, and the material at hand, be it metallic or polymeric, for example. While the foam energy functional for each bubble is typically minimization of surface area for a…
A linear dynamical model for the development of the turbulent energy cascade was introduced in Apolin\'ario \emph{et al} (J. Stat. Phys. \textbf{186}, 15 (2022)). This partial differential equation, randomly stirred by a forcing term which…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
X-ray observations of galaxy clusters provide insights on the nature of gaseous turbulent motions, their physical scales and on the fundamental processes they are related to. Spatially-resolved, high-resolution spectral measurements of…
The energy of an elastic manifold in a random landscape at T=0 is shown numerically to obey a probability distribution that depends on size of the box it is put into. If the extent of the spatial fluctuations of the manifold is much less…
We investigate sample-to-sample fluctuations of the shear modulus in ensembles of particle packings near the jamming transition. Unlike the average modulus, which exhibits distinct scaling behaviours depending on the interparticle…
We study the statistics of the dissipated energy in the two-dimensional random fuse model for fracture under different imposed strain conditions. By means of extensive numerical simulations we compare different ways to compute the…
This paper introduces an axiomatic basis for measuring the energy characteristic of vibrating dynamical systems. The basic approach is to compare non-modulated vs. modulated waveforms in measuring energy during the vibratory motion $m(t)$…