Related papers: Disentangling peri-urban river hypoxia
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore we find a reversible…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Ambient concentrations of many pollutants are associated with emissions due to human activity, such as road transport and other combustion sources. In this paper we consider air pollution as a multi--level phenomenon within a Bayesian…
The coupled nature of the ocean-atmosphere system frequently makes understanding the direction of causality difficult in ocean-atmosphere interactions. This study presents a method to decompose turbulent heat fluxes into a component which…
The Red cell-Hb-CSF functions as a sensor adapting response to Hb heterotropic equilibriums. At the lungs O2 and Mg2+, each one increasing affinity for the other stabilize the relax (R) form [(O2)4Hb(Mg)2].(H2O)R. At tissue level, the…
The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the easier it is to displace the interfacial waters, the more…
Dissolved manganese (Mn) is a biologically essential element, and its oxidised form is involved in the removal of trace elements from ocean waters. Recently, a large number of highly accurate Mn measurements have been obtained in the…
We show that the existence of the water-like anomalies in kinetic coefficients in the core-softened systems depends on the trajectory in $\rho-T$ plane along which the kinetic coefficients are calculated. In particular, it is shown that the…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
Using artificial dissipation to tame entanglement growth, we chart the emergence of diffusion in a generic interacting lattice model for varying U(1) charge densities. We follow the crossover from ballistic to diffusive transport above a…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
Organic material in anoxic sediment represents a globally significant carbon reservoir that acts to stabilize Earth's atmospheric composition. The dynamics by which microbes organize to consume this material remain poorly understood. Here…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
We present entropy-limited hydrodynamics (ELH): a new approach for the computation of numerical fluxes arising in the discretization of hyperbolic equations in conservation form. ELH is based on the hybridisation of an unfiltered high-order…
Living cells exhibit a complex organization comprising numerous compartments, among which are RNA- and protein-rich membraneless, liquid-like organelles known as biomolecular condensates. Energy-consuming processes regulate their formation…
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found that LH provides additional molecular-level insight into…
In viscous particulate liquids, such as suspensions and polymer solutions, the large-distance steady-state flow due to a local disturbance is commonly described in terms of hydrodynamic screening -- beyond a correlation length $\xi$ the…
We study the Wasserstein gradient flow of semi-discrete energies in the space of probability measures, that is functionals depending on two measures-one being an absolutely continuous density and the other an atomic measure. These energies…