相关论文: clotFoam: An Open-Source Framework to Simulate Blo…
Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
We introduce a new implementation of the Immersed Boundary method in the finite-volume library OpenFOAM. The implementation is tailored to the simulation of temperature-dependent non-Newtonian polymeric flows in complex moving geometries,…
A general purpose, self-adapting, Monte Carlo (MC) event generator (simulator) is described. The high efficiency of the MC, that is small maximum weight or variance of the MC weight is achieved by means of dividing the integration domain…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
The encapsulation of active particles, such as bacteria or active colloids, inside a droplet gives rise to nontrivial shape dynamics and droplet motility. To understand this behavior, we derive an asymptotic solution for the fluid flow…
Advances in computational science offer a principled pipeline for predictive modeling of cardiovascular flows and aspire to provide a valuable tool for monitoring, diagnostics and surgical planning. Such models can be nowadays deployed on…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…
Stream processing applications have been widely adopted due to real-time data analytics demands, e.g., fraud detection, video analytics, IoT applications. Unfortunately, prototyping and testing these applications is still a cumbersome…
Dust explosions are among the most hazardous accidents affecting industrial facilities processing particulate solids. Describing the severity parameters of dust clouds is critical to the safety management and risk assessment of dust…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
We present LBsoft, an open-source software developed mainly to simulate the hydro-dynamics of colloidal systems based on the concurrent coupling between lattice Boltzmann methods for the fluid and discrete particle dynamics for the…
This study presents an advanced sharp-interface immersed boundary method (IBM) integrated with the blastFOAM library on the OpenFOAM platform for high-speed compressible flow simulations. The developed solver extends the existing IBM…
Morphology of cardiovascular tissue is influenced by the unsteady behavior of the blood flow and vice versa. Therefore, the pathogenesis of several cardiovascular diseases is directly affected by the blood-flow dynamics. Understanding flow…
We study the problem of self-supervised 3D scene flow estimation from real large-scale raw point cloud sequences, which is crucial to various tasks like trajectory prediction or instance segmentation. In the absence of ground truth scene…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Complex algebraic calculations can be performed by reconstructing analytic results from numerical evaluations over finite fields. We describe FiniteFlow, a framework for defining and executing numerical algorithms over finite fields and…
We experimentally investigate flow of quasi two-dimensional disordered foams in Couette geometries, both for foams squeezed below a top plate and for freely floating foams. With the top-plate, the flows are strongly localized and rate…
It is known that the maximum diameter for the rupture-risk assessment of the abdominal aortic aneurysm is a generally good method, but not sufficient. Alternative features obtained with computational modeling may provide additional useful…
The Cellular Potts Model (CPM) is a robust, cell-level methodology for simulation of biological tissues and morphogenesis. Both tissue physiology and morphogenesis depend on diffusion of chemical morphogens in the extra-cellular fluid or…