Related papers: An optimization approach to study the phase changi…
Circular variables such as phase or orientation have received considerable attention throughout the scientific and engineering communities and have recently been quite prominent in the field of neuroscience. While many analytic techniques…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
This study develops a statistical method to perform uncertainty quantification for understanding CO2 storage potential within an enhanced oil recovery (EOR) environment at the Farnsworth Unit of the Anadarko Basin in northern Texas. A set…
A simple phenomenological model of a binary granular mixture is developed and investigated numerically. We attempt to model the experimental system of [1,2] where a horizontally vibrated binary monolayer was found to exhibit a transition…
We computationally study suspensions of slow and fast active Brownian particles that have undergone motility induced phase separation and are at steady state. Such mixtures, of varying non-zero activity, remain largely unexplored even…
Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…
Many real-world problems contain multiple objectives and agents, where a trade-off exists between objectives. Key to solving such problems is to exploit sparse dependency structures that exist between agents. For example, in wind farm…
Multiphase systems are ubiquitous in engineering, biology, and materials science, where understanding their complex interactions and rheological behavior is crucial for advancing applications ranging from emulsion stability to cellular…
Hydrodynamic equations for a binary mixture of inelastic Maxwell models described by the Boltzmann equation are derived. The Navier-Stokes transport coefficients are {\em exactly} obtained by solving the Boltzmann equation from the…
Essential to various practical applications of lithium-ion batteries is the availability of accurate equivalent circuit models. This paper presents a new coupled electro-thermal model for batteries and studies how to extract it from data.…
Nonlinear constrained optimization problems are encountered in many scientific fields. To utilize the huge calculation power of current computers, many mathematic models are also rebuilt as optimization problems. Most of them have…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
In several applications such as databases, planning, and sensor networks, parameters such as selectivity, load, or sensed values are known only with some associated uncertainty. The performance of such a system (as captured by some…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Variations of physical and chemical characteristics of biomass lead to an uneven flow of biomass in a biorefinery, which reduces equipment utilization and increases operational costs. Uncertainty of biomass supply and high processing costs…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
The code HARM\_COOL, a conservative scheme for relativistic magnetohydrodynamics, is being developed in our group and works with a tabulated equation of state of dense matter. This EOS can be chosen and used during dynamical simulation,…
The goal of this paper is to demonstrate the general modeling and practical simulation of random equations with mixture model parameter random variables. Random equations, understood as stationary (non-dynamical) equations with parameters…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…