Related papers: An optimization approach to study the phase changi…
Biomolecular condensates constitute a newly recognized form of spatial organization in living cells. Although many condensates are believed to form as a result of phase separation, the physicochemical properties that determine the phase…
We study the out-of-equilibrium dynamics of the Bose-Hubbard model for two-component bosons using a strong-coupling approach within the closed-time-path formalism and develop an effective theory for the action of this problem. We obtain…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
This paper is concerned with the dynamics of a binary mixture of rod--like, repulsive colloidal particles driven out of equilibrium by means of a steady shear flow (Couette geometry). To this end we first derive, starting from a microscopic…
The prediction of the equation of state and the phase behavior of simple fluids (noble gases, carbon dioxide, benzene, methane, short alkane chains) and their mixtures by Monte Carlo computer simulation and analytic approximations based on…
A topology optimization method is presented for the design of periodic microstructured materials with prescribed homogenized nonlinear constitutive properties over finite strain ranges. The mechanical model assumes linear elastic isotropic…
C4 plants, such as maize, concentrate carbon dioxide in a specialized compartment surrounding the veins of their leaves to improve the efficiency of carbon dioxide assimilation. Nonlinear relationships between carbon dioxide and oxygen…
In this work, we present a transition-state optimization protocol based on the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634]. By calculating only the eigenvector of interest instead of diagonalizing the full Hessian matrix and…
We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer…
Elemental abundances, which are often depleted with respect to the solar values, are important input parameters for kinetic models of interstellar chemistry. In particular, the amount of carbon relative to oxygen is known to have a strong…
Reduced-order dynamical models play a central role in developing our understanding of predictability of climate irrespective of whether we are dealing with the actual climate system or surrogate climate-models. In this context, the…
We review a few representative examples of granular experiments or models where phase separation, accompanied by domain coarsening, is a relevant phenomenon. We first elucidate the intrinsic non-equilibrium, or athermal, nature of granular…
This paper deals with nonparametric estimation of conditional den-sities in mixture models in the case when additional covariates are available. The proposed approach consists of performing a prelim-inary clustering algorithm on the…
Carbon dioxide Capture and Storage (CCS) is an important strategy in mitigating anthropogenic CO$_2$ emissions. In order for CCS to be successful, large quantities of CO$_2$ must be stored and the storage site conformance must be monitored.…
To combat global warming and mitigate the risks associated with climate change, carbon capture and storage (CCS) has emerged as a crucial technology. However, safely sequestering CO2 in geological formations for long-term storage presents…
Optimization techniques play a crucial role in estimating parameters and state information for nonlinear systems. However, some critical aspects of these problems have received little attention in previous research. In this paper, we…
This paper studies maintenance optimization for a two-component system under mixed observability. Component~$U_1$ is fully monitored, whereas component~$U_2$ is only partially observable due to sensing limitations. The system exhibits…
Bayesian optimal experimental design (OED) seeks to conduct the most informative experiment under budget constraints to update the prior knowledge of a system to its posterior from the experimental data in a Bayesian framework. Such…
The modelling and analysis of biological systems has deep roots in Mathematics, specifically in the field of ordinary differential equations (ODEs). Alternative approaches based on formal calculi, often derived from process algebras or term…
Coupled human-environment systems are increasingly being understood as complex adaptive systems (CAS), in which micro-level interactions between components lead to emergent behavior. Agent-based models (ABMs) hold great promise for…