相关论文: Automatic Parameterization of Force Fields for Liq…

We study the sample complexity of stochastic convex optimization when problem parameters, e.g., the distance to optimality, are unknown. We pursue two strategies. First, we develop a reliable model selection method that avoids overfitting…

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 the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…

Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…

In this paper, we present the numerical solution of two-phase flow problems of engineering significance with a space-time finite element method that allows for local temporal refinement. Our basis is the method presented in [3], which…

Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…

Morphogenesis is a tightly regulated process that has been studied for decades. We are developing data-based and image-basd mechanistic models for a range of developmental processes with a view to integrate the available knowledge and to…

We develop a micromorphic-based approach for finite element stabilization of reaction-convection-diffusion equations, by gradient enhancement of the field of interest via introducing an auxiliary variable. The well-posedness of the…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

A method is created to automatically increase the threshold projection parameter in three-field density-based topology optimization to achieve a near binary design. The parameter increase each iteration is based on an exponential growth…

We consider the problem of finding optimal shapes of fluid domains. The fluid obeys the Navier--Stokes equations. Inside a holdall container we use a phase field approach using diffuse interfaces to describe the domain of free flow. We…

Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…

Parameter fitting of data to a proposed equation almost always consider these parameters as independent variables. Here, the method proposed optimizes an arbitrary number of variables by the minimization of a function of a single variable.…

We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs…

Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…

We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…

This paper introduces a new model for highly accurate distribution voltage solutions, coined as a parameterized linear power flow model. The proffered model is grounded on a physical model of linear power flow equations, and uses…

A parameter space procedure for designing chosen parameters of a repetitive controller to satisfy a robust performance criterion is presented. Using this method, low order robust repetitive controllers can be designed and implemented for…

Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…

This paper provides a normalized field product approach for topology optimization to achieve close-to-binary optimal designs. The method employs a parameter-free density measure that implicitly enforces a minimum length scale on the solid…