Related papers: Experimental Free Energy Surface Reconstruction Fr…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
This is the second of a series of three papers about the Elastic Manifold model. This classical model proposes a rich picture due to the competition between the inherent disorder and the smoothing effect of elasticity. In this paper, we…
We propose a simple approach, based on the minimization of the total (entropic plus unfolding) energy of a two-state system, describing the stretch-induced unfolding of macromolecules (proteins, silks, nanopolymers, DNA/RNA). The model is…
The broad incorporation of microscopic methods is yielding a wealth of information on atomic and mesoscale dynamics of individual atoms, molecules, and particles on surfaces and in open volumes. Analysis of such data necessitates…
We study theoretically the denaturation of single RNA molecules by mechanical stretching, focusing on signatures of the (un)folding pathway in molecular fluctuations. Our model describes the interactions between nucleotides by incorporating…
The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free energy (SFE), which is principally…
General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…
We present a new one-dimensional model for elastic strips based on a nondevelopable ruled surface. An auxiliary field regularizes the Sadowsky narrow-strip model to allow nonzero twist with vanishing curvature. The energy exhibits the…
Particles interacting with short-ranged potentials have attracted increasing interest, partly for their ability to model mesoscale systems such as colloids interacting via DNA or depletion. We consider the free energy landscape of such…
We study large $n$ expansions for the partition function of a Coulomb gas $$Z_n=\frac 1 {\pi^n}\int_{\mathbb{C}^n}\prod_{1\le i<j\le n}|z_i-z_j|^2\prod_{i=1}^n e^{-nQ(z_i)}\, d^2 z_i,$$ where $Q$ is a radially symmetric confining potential…
We consider a free-boundary and free-discontinuity energy connecting phase separation and fracture in an elastic material. The energy excludes the contribution of phase boundaries in the cracked region, providing a heuristic approximation…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb…
A system--bath (SB) model is considered to examine the Jarzynski equality in the fully quantum regime. In our previous paper [J. Chem. Phys. 153 (2020) 234107], we carried out "exact" numerical experiments using hierarchical equations of…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
This paper discusses the free energy of complex dislocation microstructures, which is a fundamental property of continuum plasticity. In the past, multiple models of the self energy of dislocations have been proposed in the literature that…
We compute the complete topological expansion of the formal hermitian two-matrix model. For this, we refine the previously formulated diagrammatic rules for computing the 1/ N expansion of the nonmixed correlation functions and give a new…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…
The surface energy is one of the fundamental properties nuclei, appearing in the simplest form of the semi-empirical mass formula. The surface enery has an influence on e.g. the shape of a nucleus and its ability to deform. This in turn…
We investigate the near-surface relaxation of freestanding atactic \glsdesc{ps} films with molecular dynamics simulations. As in previous coarse-grained simulations, relaxation times for backbone segments and phenyl rings are linked to…