Related papers: Identifying interfacial molecules in nonplanar int…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
Atom probe tomography can be used to measure the excess of solute chemical species at internal interfaces, but common protocols do not usually consider the compositional uncertainty of the (usually dilute) solute. Here, general models are…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
In this work we present an efficient numerical algorithm for the solution of interfacial statistical associating fluid theory (iSAFT) in cylindrical geometry to facilitate the study of inhomogeneous fluids having curvatures. The new…
Despite being the main tool to visualize molecules at the atomic scale, AFM with CO-functionalized metal tips is unable to chemically identify the observed molecules. Here we present a strategy to address this challenging task using deep…
This work presents a robust and efficient sharp interface immersed boundary (IBM) framework, which is applicable for all-speed flow regimes and is capable of handling arbitrarily complex bodies (stationary or moving). The work deploys an…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…
The majority of available numerical algorithms for interfacial two-phase flows either treat both fluid phases as incompressible (constant density) or treat both phases as compressible (variable density). This presents a limitation for the…
This master thesis introduces the idea of dynamic cutoffs in molecular dynamics simulations, based on the distance between particles and the interface, and presents a solution for detecting interfaces in real-time. Our dynamic cutoff method…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
Fluid-structure systems occur in a range of scientific and engineering applications. The immersed boundary(IB) method is a widely recognized and effective modeling paradigm for simulating fluid-structure interaction(FSI) in such systems,…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
We present a simple modification of the direct-forcing immersed boundary method (IBM) proposed by Uhlmann [J. Comput. Phys, 2005] in order to enable it to be applied to particulate flows with solid-to-fluid density ratios around unity. The…
Lipid vesicles appear ubiquitously in biological systems. Understanding how the mechanical and intermolecular interations deform vesicle membrane is a fundamental question in biophysics. In this article we developed a fast algorithm to…
Determining the atomic and molecular content of the interstellar medium (ISM) as a function of environmental parameters is of fundamental importance to understand the star-formation process across the epochs. Although there exist various…
We present a new fixed mesh algorithm for solving a class of interface inverse problems for the typical elliptic interface problems. These interface inverse problems are formulated as shape optimization prob- lems whose objective…
A novel approach to identify internal interfacial layers, or IILs, in wall-bounded turbulent flows is proposed. Using a Fuzzy Cluster Method (FCM) on the streamwise velocity component, a unique and unambiguous grouping of the Uniform…
A new diffuse interface model for a two-phase flow of two incompressible fluids with different densities is introduced using methods from rational continuum mechanics. The model fulfills local and global dissipation inequalities and is…