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In component shape optimization, the component properties are often evaluated by computationally expensive simulations. Such optimization becomes unfeasible when it is focused on a global search requiring thousands of simulations to be…

We address the design and synthesis of optimal control strategies for high-dimensional stochastic dynamical systems. Such systems may be deterministic nonlinear systems evolving from random initial states, or systems driven by random…

Modern multi-core systems have a large number of design parameters, most of which are discrete-valued, and this number is likely to keep increasing as chip complexity rises. Further, the accurate evaluation of a potential design choice is…

Mixing of binary fluids by moving stirrers is a commonplace process in many industrial applications, where even modest improvements in mixing efficiency could translate into considerable power savings or enhanced product quality. We propose…

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…

First of all, this paper presents some improvements of DSMC method in the form of new schemes and approaches, that, for a wide class of problems, increase performance and reduce the demands on computer resources. The most important…

A novel efficient scheme of acceleration and collimation of dense plasma is proposed and examined. In the proposed scheme, a target placed in a cavity at the entrance of a guiding channel is irradiated by a laser beam introduced into the…

Physical systems are modelled and investigated within simulation software in an increasing range of applications. In reality an investigation of the system is often performed by empirical test scenarios which are related to typical…

Ceramic is a material frequently used in industry because of its favorable properties. Common approaches in shape optimization for ceramic structures aim to minimize the tensile stress acting on the component, as it is the main driver for…

This paper implements topology optimization on two-dimensional manifolds. In this paper, the material interpolation is implemented on a material parameter in the partial differential equation used to describe a physical field, when this…

We introduce a novel alignment method for diffusion models from distribution optimization perspectives while providing rigorous convergence guarantees. We first formulate the problem as a generic regularized loss minimization over…

We present a dynamic model for the optimal control problem (OCP) of hydrogen blending into natural gas pipeline networks subject to inequality constraints. The dynamic model is derived using the first principles partial differential…

The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jones fluids at high density state points. The results agree…

Sampling Boltzmann probability distributions plays a key role in machine learning and optimization, motivating the design of hardware accelerators such as Ising machines. While the Ising model can in principle encode arbitrary optimization…

FDA's Project Optimus initiative for oncology drug development emphasizes selecting a dose that optimizes both efficacy and safety. When an inferentially adaptive Phase 2/3 design with dose selection is implemented to comply with the…

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…

We propose a new method to accelerate the convergence of optimization algorithms. This method simply adds a power coefficient $\gamma\in[0,1)$ to the gradient during optimization. We call this the Powerball method and analyze the…

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…

Purpose: Respiratory motion and the interplay effect cause the dose delivered to a patient with spot-scanned proton therapy to differ from the dose planned for during optimization. A new 4D robust optimization methodology was developed…