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Optimizing an industrial-scale supercritical water gasification process requires detailed knowledge of chemical reaction pathways, rates, and product yields. Laboratory-scale reactors are employed to develop this knowledge base. The…
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…
Geometric median (\textsc{Gm}) is a classical method in statistics for achieving a robust estimation of the uncorrupted data; under gross corruption, it achieves the optimal breakdown point of 0.5. However, its computational complexity…
The Surface Cauchy-Born (SCB) method is a computational multi-scale method for the simulation of surface-dominated crystalline materials. We present an error analysis of the SCB method, focused on the role of surface relaxation. In a…
The goal of this work is to develop a new universal high order subroutine for shock boundary layer interaction. First, an effective shock/discontinuity detector has been developed.The detector has two steps.The first step is to check the…
This paper addresses the problem of computing optimal impedance schedules for legged locomotion tasks involving complex contact interactions. We formulate the problem of impedance regulation as a trade-off between disturbance rejection and…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
Recent advancements in soft actuators have enabled soft continuum swimming robots to achieve higher efficiency and more closely mimic the behaviors of real marine animals. However, optimizing the design and control of these soft continuum…
Prediction sets can wrap around any ML model to cover unknown test outcomes with a guaranteed probability. Yet, it remains unclear how to use them optimally for downstream decision-making. Here, we propose a decision-theoretic framework…
A unified treatment of structural relaxation in a deeply supercooled glassy liquid is developed which extends the existing mode coupling theory (MCT) by incorporating the effects of activated events by using the concepts from the random…
The wetting behavior of drops on natural and industrial surfaces is determined by the advancing and receding contact angles. They are commonly measured by the sessile drop technique, also called goniometry, which doses liquid through a…
The Random First Order Transition (RFOT) theory of glasses provides a unified framework for explaining the observed correlations of the kinetic and thermodynamic behaviors of glass-forming liquids having a wide variety of chemical…
Stochastic gradient descent (SGD) for strongly convex functions converges at the rate $\bO(1/k)$. However, achieving good results in practice requires tuning the parameters (for example the learning rate) of the algorithm. In this paper we…
We demonstrate that accurate computation of the spectral proper orthogonal decomposition (SPOD) critically depends on the choice of frequency resolution. Using both artificially generated data and large-eddy simulation data of a turbulent…
We compute the temperature-dependent barrier for alpha-relaxations in several liquids, without adjustable parameters, using experimentally determined elastic, structural, and calorimetric data. We employ the random first order…
In timing-based neural codes, neurons have to emit action potentials at precise moments in time. We use a supervised learning paradigm to derive a synaptic update rule that optimizes via gradient ascent the likelihood of postsynaptic firing…
Reacting astrophysical flows can be challenging to model because of the difficulty in accurately coupling hydrodynamics and reactions. This can be particularly acute during explosive burning or at high temperatures where nuclear statistical…
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry…
Snap-buckling is a rapid shape transition in slender structures, appearing as a fundamental switching mechanism of natural and man-made systems. Boundary conditions of structures are crucial to predict and control their snap-buckling…
Motivated by the growing importance of strong system-bath coupling in several branches of quantum information and related technological applications, we analyze and compare two strategies currently used to obtain (approximately) steady…