Related papers: Multiscale modelling of liquids with molecular spe…
Fluctuating hydrodynamics provides a model for fluids at mesoscopic scales where thermal fluctuations can have a significant impact on the behavior of the system. Here we investigate a model for fluctuating hydrodynamics of a single…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…
Hydroclimatic processes are characterized by heterogeneous spatiotemporal correlation structures and marginal distributions that can be continuous, mixed-type, discrete or even binary. Simulating exactly such processes can greatly improve…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Considering turbulence is crucial to understanding clouds. However, covering all scales involved in the turbulent mixing of clouds with their environment is computationally challenging, urging the development of simpler models to represent…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…
Growth patterns generated by filamentous organisms (e.g. actinomycetes and fungi) involve spatial and temporal dynamics at different length scales. Several mathematical models have been proposed in the last thirty years to address these…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
The advent in recent years of highly parallelized microfluidic chemical reaction systems necessitates an understanding of all fluid dynamic time scales including the often neglected millisecond time scale of the inertia of the liquid. We…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
An efficient simulation method is presented for Brownian fiber suspensions, which includes both uncrossability of the fibers and hydrodynamic interactions between the fibers mediated by a mesoscopic solvent. To conserve hydrodynamics,…
Lipid membranes have complex compositions and modeling the thermodynamic properties of multi-component lipid systems remains a remote goal. In this work we attempt to describe the thermodynamics of binary lipid mixtures by mapping…
A mesoscale model with molecular resolutions is presented for the dipalmitoyl-phosphatidylcholine (DPPC) and 1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine (POPC) monolayer simulations at the air-water interface using many-body dissipative…
We describe in detail how to implement a coarse-grained hybrid Molecular Dynamics and Stochastic Rotation Dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The…
Multiscale dynamics are ubiquitous in applications of modern science. Because of time scale separation between relatively small set of slowly evolving variables and (typically) much larger set of rapidly changing variables, direct numerical…
We introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial…
A spacetime outlook on Computational Fluid Dynamics is advocated: models in fluid mechanics often have the spacetime correlation property, which should be inherited and preserved in the corresponding numerical algorithms. Starting from the…
Preserving scalar boundedness is important for numerical schemes used in turbulent compressible multi-component flow simulations to prevent unphysical results and unstable simulations. However, ensuring scalar boundedness for high-order,…