Related papers: Design of Force Fields from Data at Finite Tempera…

In recent years single molecule force spectroscopy has opened a new avenue to provide profiles of the complex energy landscape of biomolecules. In this field, quantitative analyses of the data employing sound theoretical models, have played…

We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…

Thermal duality, which relates the physics of closed strings at temperature T to the physics at the inverse temperature 1/T, is one of the most intriguing features of string thermodynamics. Unfortunately, the classical definitions of…

The system of particles interacting via multibody interatomic potential of general form is considered. Possible variants of partition of the total force acting on a single particle into pair contributions are discussed. Two definitions for…

The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

Techniques of zero-temperature field theory that have found application in the analysis of field theory at finite temperature are revisited. Specifically, several of the results that are discussed are relevant to the study of…

We study the equilibrium properties of a dipolar Fermi gas at finite temperatures. We introduce a variational ansatz for the phase-space distribution function that can describe the deformation in both real and momentum space. The effect of…

Establishing a description for confinement is not something simple. In order to try to understand a little about this phenomenon, we will explore the thermodynamics of models that try to describe it in terms of propagators with violation of…

We consider a freely movable solid that separates a long tube into two regions, each of which is filled with a dilute gas. The gases in each region are initially prepared at the same pressure but different temperatures. Under the assumption…

We demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are automatically adapted to reproduce known experimental data…

The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…

We study the effective forces acting between colloidal particles trapped at a fluid interface which itself is exposed to a pressure field. To this end we apply what we call the ``force approach'', which relies solely on the condition of…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

In models in which some of the scalar field are charged and some uncharged, interactions with a finite temperature plasma will lead to corrections to the effective potential of the charged fields which may stabilize embedded defects made up…

We calculate tangential forces applied to a ground state atom (nanoparticle) moving with nonrelativistic velocity parallel to the surface of Drude -modelled or Lorentz -modelled half -space using the formalism of fluctuation…

An {\it atomistic} approach allowing an accurate and efficient treatment of depolarizing energy and field in {\it any} low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely…

In the context of complex systems and, particularly, of protein folding, a physically meaningful distance is defined which allows to make useful statistical statements about the way in which energy differences are modified when two…

Out of thermal equilibrium, an environment imposes effective mechanical forces on microscopical nanofabricated devices, chemical or biological systems. Here we address the question of how to calculate these forces together with the response…

Aqueous electrolyte solutions under the influence of a temperature gradient can generate thermoelectric fields, which arise from different responses of the positive and negative charges. This is related to the thermo diffusion effect which…