Related papers: Modeling and Simulation of Coupled Biochemical and…
Worsening global challenges demand solutions grounded in a systems-level understanding of coupled social and environmental dynamics. Existing environmental models encode extensive knowledge of individual systems, yet much of this…
We develop an unconditionally stable numerical method for solving the coupling between two fluids (frictional forces/heatings, ionization, and recombination), and investigate the dynamical condensation process of thermally unstable gas that…
We present a new algorithm, MULTIGRAIN, for modelling the dynamics of an entire population of small dust grains immersed in gas, typical of conditions that are found in molecular clouds and protoplanetary discs. The MULTIGRAIN method is…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS…
The dynamics of cellular aggregates is driven by the interplay of mechanochemical processes and cellular activity. Although deterministic models may capture mechanical features, local chemical fluctuations trigger random cell responses,…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Mixtures of fluids and granular sediments play an important role in many industrial, geotechnical, and aerospace engineering problems, from waste management and transportation (liquid--sediment mixtures) to dust kick-up below helicopter…
Frictional instabilities in fluid saturated granular materials underlie natural hazards, including submarine landslides and earthquake initiation. Experiments show distinct failure behaviors under subaerial and subaqueous conditions due to…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
When injecting CO2 or other fluids into a geological formation, pressure plays an important role both as a driver of flow and as a risk factor for mechanical integrity. The full effect of geomechanics on aquifer flow can only be captured…
Biochemical reactions typically occur at low copy numbers, but at once in crowded and diverse environments. Space and stochasticity therefore play an essential role in biochemical networks. Spatial-stochastic simulations have become a…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
We present a systematic numerical relativity study of the impact of different treatment of microphysics and grid resolution in binary neutron star mergers. We consider series of simulations at multiple resolutions comparing hydrodynamics,…
Superresolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer scale. The ability to monitor microgels response to temperature…
In modelling sediment compaction and mineral reactions, the rheological behaviour of sediments is typically considered as poroelastic or purely viscous. In fact, compaction due to pressure solution and mechanical processes in porous media…
Liquid water within the cathode Gas Diffusion Layer (GDL) and Gas Channel (GC) of Proton Exchange Membrane Fuel Cells (PEMFCs) is strongly coupled to gas transport properties, thereby affecting the electrochemical conversion rates. In this…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…