Many physiological systems involve strong interactions between fluids and solids, posing a significant challenge when modeling biomechanics. The objective of this study was to implement a fluid-structure interaction (FSI) solver in the free, open-source finite element code FEBio, that combined the existing solid mechanics and rigid body dynamics solver with a recently developed computational fluid dynamics (CFD) solver. A novel Galerkin-based finite element FSI formulation was introduced based on mixture theory, where the FSI domain was described as a mixture of fluid and solid constituents that have distinct motions. The mesh was defined on the solid domain, specialized to have zero mass, negligible stiffness, and zero frictional interactions with the fluid, whereas the fluid was modeled as isothermal and compressible. The mixture framework provided the foundation for evaluating material time derivatives in a material frame for the solid and in a spatial frame for the fluid. Similar to our recently reported CFD solver, our FSI formulation did not require stabilization methods to achieve good convergence, producing a compact set of equations and code implementation. The code was successfully verified against benchmark problems from the FSI literature and an analytical solution for squeeze-film lubrication. It was validated against experimental measurements of the flow rate in a peristaltic pump and illustrated using non-Newtonian blood flow through a bifurcated carotid artery with a thick arterial wall. The successful formulation and implementation of this FSI solver enhance the multiphysics modeling capabilities in febio relevant to the biomechanics and biophysics communities.
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http://dx.doi.org/10.1115/1.4043031 | DOI Listing |
Phys Chem Chem Phys
January 2025
College of Chemistry and Chemical Engineering, College of Textiles and Clothing, Qingdao University, Qingdao, 266071, P. R. China.
Defect engineering is an important method to control material properties. In this paper, large-scale sampling density functional theory (DFT) was used to investigate the adsorption and sensing behavior of NH and NO on a WSe monolayer, with a focus on the effect of selenium vacancy concentration. The results demonstrate that selectivity is inhibited on a perfect monolayer due to the similar adsorption energy of the two gases, NH and NO, while selectivity can be obtained for both of them under different selenium vacancy concentrations (NH about 2-5.
View Article and Find Full Text PDFChemistry
January 2025
university of science and technology of china, School of Nuclear Science and Technology, China, 230029, HEFEI, CHINA.
The final outcomes of supramolecular assembly are determined by the pathways and the formation of intermediates during the assembly process. We studied pathway complexity involving two consecutive pathways in supramolecular polymerization of naphthalene-diimide (NDI) derivative molecule. Depending on preparation methods anisotropic aggregates of J-type nanorods (Agg I) or more flexible H-type nanofibers (Agg II) are obtained from the identical initial state in solution of methyl cyclohexane (MCH) or MCH/CHCl3 mixtures.
View Article and Find Full Text PDFEnviron Res
January 2025
School of Environment and Energy Engineering, Anhui Jianzhu University, Hefei, 230601, China.
The efficient degradation of SAs is a significant challenge for the treatment of wastewater. To address this, the FeS@BC was prepared by calcining a mixture of pyrite and biomass, and used to activate peroxydisulfate (PDS) to degrade sulfadiazine (SDZ). The effect of carbon sources (wheat straw, rice husk, and corn cob) on catalytic activity of FeS@BC were investigated by Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), total Fe dissolution and free radical quantification.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine learning-based docking methods offer promising advantages over traditional approaches, with significant potential for further development. However, many current machine learning-based methods face challenges in ensuring the physical plausibility of generated docking poses.
View Article and Find Full Text PDFNat Commun
January 2025
Institute of Molecular Medicine (IMM), Renji Hospital, School of Medicine, Shanghai Jiao Tong University, Shanghai, China.
Multiple receptor analysis-based DNA molecular computation has been developed to mitigate the off-target effect caused by nonspecific expression of cell membrane receptors. However, it is quite difficult to involve nanobodies into molecular computation with programmed recognition order because of the "always-on" response mode and the inconvenient molecular programming. Here we propose a spatial segregation-based molecular computing strategy with a shielded internal computing layer termed DNA nano-phage (DNP) to program nanobody into DNA molecular computation and build a series of kinetic models to elucidate the mechanism of microenvironment-confinement.
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