Related papers: Modeling and Simulation of Coupled Biochemical and…
Erosion, entrainment and deposition are complex and dominant, but yet poorly understood, mechanical processes in geophysical mass flows. Here, we propose a novel, process-based, two-phase, erosion-deposition model capable of adequately…
The paper deals with the homogenization of deformable porous media saturated by two-component electrolytes. The model relevant to the microscopic scale describes steady states of the medium while reflecting essential physical phenomena,…
Atmosphere modelling applications become increasingly memory-bound due to the inconsistent development rates between processor speeds and memory bandwidth. In this study, we mitigate memory bottlenecks and reduce the computational load of…
We compare dense clumps and cores in a numerical simulation of molecular clouds (MCs) undergoing global hierarchical collapse (GHC) to observations in two MCs at different evolutionary stages, the Pipe and the G14.225 clouds, to test the…
Stellar-mass binary black holes (BBHs) embedded in active galactic nucleus (AGN) discs offer a promising dynamical channel to produce black-hole mergers that are detectable by LIGO/Virgo. Modeling the interactions between the disc gas and…
An innovative computational approach to capturing the essential aspects of an Enhanced Geothermal System (EGS) is formulated. The modified finite element method is utilized to model transient heat and fluid flow within an EGS reservoir.…
The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules. The strong…
We develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a doubly-periodic geometry with either a…
Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie…
In this paper, we study a multiscale method for simulating a dual-continuum unsaturated flow problem within complex heterogeneous fractured porous media. Mathematically, each of the dual continua is modeled by a multiscale Richards equation…
Stars and planets form in collapsing clouds of gas and dust. The presence of dust grains and their local distribution play a significant role throughout the protostellar sequence, from the thermodynamics and the chemistry of molecular…
Hydrogen plays an important role in the context of global carbon reduction. For an off-grid renewable power to hydrogen system (OReP2HS), a grid-forming (GFM) source is essential to provide frequency and voltage references. Here, we take…
Markov-modulated fluid queues are popular stochastic processes frequently used for modelling real-life applications. An important performance measure to evaluate in these applications is their steady-state behaviour, which is determined by…
In this paper we derive a pore-scale model for permeable biofilm formation in a two-dimensional pore. The pore is divided in two phases: water and biofilm. The biofilm is assumed to consist of four components: water, extracellular polymeric…
The compositional model is often used to describe multicomponent multiphase porous media flows in the petroleum industry. The fully implicit method with strong stability and weak constraints on time-step sizes is commonly used in the…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
The Born-Mayer-Huggins (BMH) potential, which combines Coulomb interactions with dispersion and short-range exponential repulsion, is widely used for ionic materials such as molten salts. However, large-scale molecular dynamics simulations…
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…