Related papers: Chemomechanical simulation of microtubule dynamics…
In this paper homogenization of a mathematical model for plant tissue biomechanics is presented. The microscopic model constitutes a strongly coupled system of reaction-diffusion-convection equations for chemical processes in plant cells,…
A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the…
A numerical simulation of kinetic plasma turbulence is performed to assess the applicability of critical balance to kinetic, dissipation scale turbulence. The analysis is performed in the frequency domain to obviate complications inherent…
Active emulsions can spontaneously form self-propelled droplets or phoretic micropumps. It has been predicted that the interaction with their self-generated chemical fields can lead to multistable higher-order flows and chemodynamic…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
The dynamics of microcapsules in steady shear flow was studied using a theoretical approach based on three variables: The Taylor deformation parameter $\alpha_{\rm D}$, the inclination angle $\theta$, and the phase angle $\phi$ of the…
Here we study a driven lattice gas model for microtubule depolymerizing molecular motors, where traffic jams of motors induce stochastic switching between microtubule growth and shrinkage. We term this phenomenon \enquote{traffic dynamic…
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Modelling the sudden depressurisation of superheated liquids through nozzles is a challenge because the pressure drop causes rapid flash boiling of the liquid. The resulting jet usually demonstrates a wide range of structures, including…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
The effect of self-generated tension in the backbone of a bottle-brush (BB) macromolecule, adsorbed on an attractive surface, is studied by means of Molecular Dynamics simulations of a coarse-grained bead-spring model in the good solvent…
In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method…
Self-organization of kinesin-driven, microtubule-based 3D active fluids relies on the collective dynamics of single microtubules. However, the connection between macroscopic fluid flows and microscopic motion of microtubules remains…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
We investigate an analytically tractable toy model for thermally induced polymorphic dynamics of cooperatively rearranging biofilaments - like microtubules. The proposed 4 -block model, which can be seen as a coarse-grained approximation of…
We perform direct numerical simulations (DNSs) of emulsions in homogeneous, isotropic turbulence using a pseudopotential lattice-Boltzmann (PP-LB) method. Improving on previous literature by minimizing droplet dissolution and spurious…
In vitro reconstituted active systems, such as the ATP-driven microtubule bundle suspension developed by the Dogic group, provide a fertile testing ground for elucidating the phenomenology of active liquid crystalline states. Controlling…
We study a continuum model of the lipid bilayer based on minimizing the free energy of a mixture of water and lipid molecules. This paper extends previous work by Blom & Peletier (2004) in the following ways. (a) It formulates a more…