Related papers: Coarse-grained local available potential energy
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
Semi-analytical methods, based on Eulerian perturbation theory, are a promising tool to follow the time evolution of cosmological perturbations at small redshifts and at mildly nonlinear scales. All these schemes are based on two…
We introduce a continuum framework for the energetics of particle-size segregation in bidisperse granular flows. Building on continuum segregation equations and a recent segregation flux model, the proposed framework offers general…
A mesoscopic or coarse-grained approach is presented to study thermo-capillary induced flows. An order parameter representation of a two-phase binary fluid is used in which the interfacial region separating the phases naturally occupies a…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
We consider periodic energy problems in Euclidean space with a special emphasis on long-range potentials that cannot be defined through the usual infinite sum. One of our main results builds on more recent developments of Ewald summation to…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
We define the coarse-grained entropy of a `normal' surface $\sigma$, i.e., a surface that is neither trapped nor antitrapped. Following Engelhardt and Wall, the entropy is defined in terms of the area of an auxiliary extremal surface. This…
The dynamics of individual colloidal particles in random potential energy landscapes were investigated experimentally and by Monte Carlo simulations. The value of the potential at each point in the two-dimensional energy landscape follows a…
In Hamiltonian systems characterized by a degenerate Poisson algebra, we show how to construct a local energy-like quantity that can be used to study diabatic effects on the evolution of the Available Energy of the system, the latter…
Quantifying the flow of energy within and through fluctuating nanoscale systems poses a significant challenge to understanding microscopic biological machines. A common approach involves coarse-graining, which allows a simplified…
We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…
Properties of the turbulent cascade of kinetic energy are studied using direct numerical simulations of three-dimensional hydrodynamic decaying turbulence with a moderate Reynolds number and the initial Mach number $M=1$. Compressible and…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
The Earth's main geomagnetic field arises from the constant motion of the fluid outer core. By assuming that the field changes are advection-dominated, the fluid motion at the core surface can be related to the secular variation of the…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
We study the gradient flow of the potential energy on the infinite-dimensional Riemannian manifold of spatial curves parametrized by the arc length, which models overdamped motion of a falling inextensible string. We prove existence of…