相关论文: A "fast growth" method of computing free energy di…

Quantum computing offers the promise of speedups for scientific computations, but its application to reacting flows is hindered by nonlinear source terms, the challenges of time-dependent simulations, and the difficulty of extracting…

Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…

We study the convergence of a sequence of evolution equations for measures supported on the nodes of a graph. The evolution equations themselves can be interpreted as the forward Kolmogorov equations of Markov jump processes, or…

The accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential switching, potential shifting, and Ewald…

We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled…

An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between super-cooling and average growth velocity. Here we show that this coefficient can be computed in a single equilibrium simulation using…

In this article we investigate the semiflow properties of a class of state-dependent delay differential equations which is motivated by some models describing the dynamics of the number of adult trees in forests. We investigate the…

The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…

Besides their huge technological importance, fluidized beds have attracted a large amount of research because they are perfect playgrounds to investigate highly dynamic particulate flows. Their over-all behavior is determined by…

Classical Computational Fluid Dynamics (CFD) of long-time processes with strongly separated time scales is computationally extremely demanding if not impossible. Consequently, the state-of-the-art description of such systems is not capable…

We study a class of growth processes in which clusters evolve via exchange of particles. We show that depending on the rate of exchange there are three possibilities: I) Growth: Clusters grow indefinitely; II) Gelation: All mass is…

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…

We reaccess the droplet condensation-evaporation transition of a three-dimensional Lennard-Jones system upon a temperature change. With the help of parallel multicanonical simulations we obtain precise estimates of the transition…

With the rise of renewable energy sources and their high variability in generation, the management of power grids becomes increasingly complex and computationally demanding. Conventional AC-power-flow simulations, which use the…

The thermodynamics of a scalar field with a quartic interaction is studied within the linear delta expansion (LDE) method. Using the imaginary-time formalism the free energy is evaluated up to second order in the LDE. The method generates…

Energy system models are essential for planning and supporting the energy transition. However, increasing temporal, spatial, and sectoral resolutions have led to large-scale linear programming (LP) models that are often (over)simplified to…

There is a Computational fluid dynamics (CFD) method of incorporating the DNN inference to reduce the computational cost. The reduction is realized by replacing some calculations by DNN inference. The cost reduction depends on the…

Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…

Metabolism and evolution are closely connected: if a mutation incurs extra energetic costs for an organism, there is a baseline selective disadvantage that may or may not be compensated for by other adaptive effects. A long-standing, but to…

A method is presented which allows for a tremendous speed-up of computer simulations of statistical systems by orders of magnitude. This speed-up is achieved by means of a new observable, while the algorithm of the simulation remains…