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

We study some mechanical problems in which a friction force is acting on the system. Using the fundamental concepts of state, time evolution and energy conservation we explain how to extend Newtonian mechanics to thermodynamics. We arrive…

Reconstructing force fields (FFs) from atomistic simulation data is a challenge since accurate data can be highly expensive. Here, machine learning (ML) models can help to be data economic as they can be successfully constrained using the…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

Thermodynamic parameters such as temperature and pressure can be defined from the statistical behavior of a system. Therefore, thermal fluctuation is an inseparable characteristic of these parameters which eventually finds its way into…

We explore dynamic structural superlubricity for the case of a relatively large contact area, where the friction force is proportional to the area (exceeding $\sim 100\,nm^2$) experimentally, numerically, and theoretically. We use a setup…

Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…

This paper considers the analogy between the force exerted on cold atoms when they interact with a highly twisted tightly focused laser beam and the forces exerted on a charged dielectric particle inside a uniform electric field when we…

We illustrate how to apply modern effective field theory techniques and dimensional regularization to factorize the various scales which appear in non-relativistic bound states at finite temperature. We focus here on the simplest case: the…

For several decades, experimental and computational studies have been used to investigate the potential functional role of knots in protein structures. A property that has attracted considerable attention is thermal stability, i.e., the…

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…

Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…

We calculate the quantum statistical force acting on a partition wall that divides a one dimensional box into two halves. The two half boxes contain the same (fixed) number of noninteracting bosons, are kept at the same temperature, and…

The possibility of deriving the contact potentials between amino acids from their frequencies of occurence in proteins is discussed in evolutionary terms. This approach allows the use of traditional thermodynamics to describe such…

We study how the excitation energy of the fully accelerated fission fragments is built up. It is stressed that only the intrinsic excitation energy available before scission can be exchanged between the fission fragments to achieve thermal…

We study the phenomenon of quantum friction in a system consisting of a polarizable atom moving at a constant speed parallel to a metallic plate. The metal is described using a charged hydrodynamic model for the electrons. This model…

The forced rupture of single chemical bonds under external load is addressed. A general framework is put forward to optimally utilize the experimentally observed rupture force data for estimating the parameters of a theoretical model. As an…

The motion of an elastic body over a rough surface is simulated in one dimension using Newtonian dynamics. We drive the body by prescribing a constant velocity. We extract the friction force from the work done by the applied force in order…

The Casimir effect between metal surfaces has now been well-verified at the few-percent level experimentally. However, the temperature dependence has never been observed in the laboratory, since all experiments are conducted at room…

The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained modeling. In this work we show that in order to develop…

The local structure of a protein strongly impacts its function and interactions with other molecules. Therefore, a concise, informative representation of a local protein environment is essential for modeling and designing proteins and…