The aim of this work was to study the light/dark (L/D) cycle in raceway ponds (RWPs) by the computational fluid dynamics (CFD) method via determining the hydrodynamics of culture media and cell trajectories. The effects of paddlewheel rotational speed and flow-deflector baffles installation on the L/D cycle were analyzed. The results indicated that, the L/D cycles of microalgae cells decreased with the increase of the paddlewheel rotational speeds, when the paddlewheel rotational speeds ranged from 5 to 12rpm. In addition, the installation of the flow-deflector baffles in RWPs can greatly increase the light time and the ratio of light time to L/D cycle for microalgae cells. The study provided an effective method to characterize the L/D cycles in RWPs, and may have important implications for designing the effective large-scale microalgae culture system.
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http://dx.doi.org/10.1016/j.biortech.2016.07.108 | DOI Listing |
J Chem Phys
August 2024
Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.
Molecular rotations influence numerous condensed matter phenomena but are often difficult to isolate in molecular dynamics (MD) simulations. This work presents a rotational/roto-translational constraint algorithm designed for condensed matter simulations. The method is based on the velocity Verlet scheme, ensuring a direct constraint on velocity and simplifying implementation within material simulation software packages.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
April 2024
Department of Materials Science and Engineering, University of California, Berkeley, CA 94720.
Since the 1980s, the paddlewheel effect has been suggested as a mechanism to boost lithium-ion diffusion in inorganic materials via the rotation of rotor-like anion groups. However, it remains unclear whether the paddlewheel effect, defined as large-angle anion group rotations assisting Li hopping, indeed exists; furthermore, the physical mechanism by which the anion-group dynamics affect lithium-ion diffusion has not yet been established. In this work, we differentiate various types of rotational motions of anion groups and develop quaternion-based algorithms to detect, quantify, and relate them to lithium-ion motion in ab initio molecular dynamics simulations.
View Article and Find Full Text PDFAdv Sci (Weinh)
July 2024
MALTA-Consolider Team and Departamento de Química Física, Universidad Complutense de Madrid, Plz. Ciencias 2, Madrid, E-28040, Spain.
Previous studies on bimetallic paddlewheel compounds have established a direct correlation between metal-metal distance and ligand torsion angles, leading to the rule that higher torsion results in longer metal-metal bond distances. Here, the new discovery based on diarylformamidinate Ru₂⁵⁺ paddlewheel compounds [RuCl(DArF)] that show an opposite behavior is reported: higher torsions lead to shorter metal-metal distances. This discovery challenges the assumption that internal rotation solely impacts the δ bond.
View Article and Find Full Text PDFNat Commun
January 2024
Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ, USA.
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies is hindered by the lack of a thorough understanding of their ion conduction mechanisms. In SSICs containing molecular ions, rotational dynamics couple with translational diffusion to create a paddle-wheel effect that facilitates conduction.
View Article and Find Full Text PDFJ Org Chem
January 2024
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States.
Ground-state destabilization is a promising strategy to modulate rotational barriers in amphidynamic crystals. Density functional theory studies of polar phenylenes installed as rotators in pillared paddle-wheel metal organic frameworks were performed to investigate the effects of ground-state destabilization on their rotational dynamics. We found that as the steric size of phenylene substituents increases, the ground-state destabilization effect is also increased.
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