Molecular dynamics (MD) of the Lennard-Jones cluster in the environment of supersaturated vapor at fixed temperature and density is used for the investigation of nonisothermal nucleation. The results allow one to single out different processes occurring at different time scales, the Ornstein-Uhlenbeck fluctuations at the short time scale and a combination of slow diffusion and drift of the fluctuation packet that represents a cluster, at the long time scale. The multiscale approach is developed, in which a separate treatment of different time scales makes it possible to consider strongly correlated cluster size and temperature. This reduces the nonisothermal cluster evolution to a one-dimensional problem. The fluctuation packet drift velocity and diffusivity are calculated based on the cluster microscopic thermophysical parameters determined in this work from MD data for isothermal clusters. The proposed approach is consistent with the results of our MD simulation.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/5.0198471 | DOI Listing |
J Acoust Soc Am
January 2025
College of Meteorology and Oceanography, National University of Defense Technology, Changsha 410073, China.
Underwater acoustic propagation is a complex phenomenon in the ocean environment. Traditional methods for calculating acoustic propagation loss rely on solving complex partial differential equations. Deep learning methods, leveraging their robust nonlinear approximation capabilities, can model various physical phenomena effectively, significantly reducing computation time and cost.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Biomedical Engineering, Boston University, Boston, MA, USA.
Synthetic Notch (SynNotch) receptors function like natural Notch proteins and can be used to install customized sense-and-respond capabilities into mammalian cells. Here, we introduce an adaptor-based strategy for regulating SynNotch activity via fluorescein isomers and analogs. Using an optimized fluorescein-binding SynNotch receptor, we describe ways to chemically control SynNotch signaling, including an approach based on a bio-orthogonal chemical ligation and a spatially controllable strategy via the photo-patterned uncaging of an o-nitrobenzyl-caged fluorescein conjugate.
View Article and Find Full Text PDFNanoscale
January 2025
Institute Nanoscience - CNR-NANO, Center S3, via G. Campi 213/A, 41125, Modena, Italy.
A multiscale approach is employed to investigate the interaction dynamics between interleukin-6, a key cancer biomarker, and alkyl-functionalized surfaces, with the ultimate goal of guiding biosensor design. The study integrates classical molecular dynamics, Brownian dynamics simulations, and binding experiments to explore the adsorption dynamics and energetics of IL-6 on surfaces modified with self-assembled monolayers (SAMs). The comparative analysis reveals a dramatic effect on the interaction strength of IL-6 with a SAMs comprising a mix of charged and hydrophobic ligands.
View Article and Find Full Text PDFFront Bioeng Biotechnol
January 2025
Department of Rheumatology and Immunology, Beijing Hospital, National Centre of Gerontology, Beijing, China.
Background: Knee osteoarthritis (KOA) constitutes the prevailing manifestation of arthritis. Radiographs function as a common modality for primary screening; however, traditional X-ray evaluation of osteoarthritis confronts challenges such as reduced sensitivity, subjective interpretation, and heightened misdiagnosis rates. The objective of this investigation is to enhance the validation and optimization of accuracy and efficiency in KOA assessment by utilizing fusion deep learning techniques.
View Article and Find Full Text PDFACS Omega
January 2025
Department of Biochemistry, ICMR-National Institute for Research in Tuberculosis (NIRT), Chennai 600 031, India.
Host-directed therapies (HDTs) resolve excessive inflammation during tuberculosis (TB) disease, which leads to irreversible lung tissue damage. The peptide-based nanostructures possess intrinsic anti-inflammatory and antioxidant properties among HDTs. Native carnosine, a natural dipeptide with superior self-organization and functionalities, was chosen for nanoformulation.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!