We show that the dynamics of supercooled liquids, analyzed from computer simulations of the binary mixture Lennard-Jones system, can be described in terms of a continuous-time random walk (CTRW). The required discretization comes from mapping the dynamics on transitions between metabasins. This yields a quantitative link between the elementary step and the full structural relaxation. The analysis involves a verification of the CTRW conditions as well as a quantitative test of the predictions. The wave-vector dependence of the relaxation time and the degree of nonexponentiality can be expressed in terms of the first moments of the waiting time distribution.
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http://dx.doi.org/10.1103/PhysRevE.78.011504 | DOI Listing |
Med Phys
January 2025
Department of Engineering Physics, Tsinghua University, Beijing, China.
Background: X-ray grating-based dark-field imaging can sense the small angle scattering caused by object's micro-structures. This technique is sensitive to the porous microstructure of lung alveoli and has the potential to detect lung diseases at an early stage. Up to now, a human-scale dark-field CT (DF-CT) prototype has been built for lung imaging.
View Article and Find Full Text PDFJ Pharm Sci
January 2025
Department of Chemical and Biomedical Engineering, FAMU-FSU College of Engineering, Tallahassee, FL, USA, 32310; Center for Interdisciplinary Magnetic Resonance, National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL, USA, 32310. Electronic address:
Monoclonal antibodies (mAb) represent an important class of biologic therapeutics that can treat a variety of diseases including cancer, autoimmune disorders or respiratory conditions (e.g. COVID-19).
View Article and Find Full Text PDFACS Macro Lett
January 2025
Department of Life Science and Applied Chemistry, Graduated School of Engineering, Nagoya Institute of Technology, Gokiso-cho Showa-ku, Nagoya-city, Aichi 466-8555, Japan.
Vitrimers are sustainable cross-linked polymers characterized by an associative bond exchange mechanism within their network. A well-known feature of vitrimers is the Arrhenius dependence of the viscosity or relaxation time. Another important aspect is the existence of a topology-freezing temperature (), which represents a transition between the viscoelastic solid state and the malleable viscoelastic liquid state.
View Article and Find Full Text PDFPLoS Comput Biol
January 2025
Department of Physics, University of Toronto, Toronto, Ontario, Canada.
Efflux pumps that transport antibacterial drugs out of bacterial cells have broad specificity, commonly leading to broad spectrum resistance and limiting treatment strategies for infections. It remains unclear how efflux pumps can maintain this broad spectrum specificity to diverse drug molecules while limiting the efflux of other cytoplasmic content. We have investigated the origins of this broad specificity using theoretical models informed by the experimentally determined structural and kinetic properties of efflux pumps.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani, Pilani Campus, Rajasthan 333031, India.
The behavior of water in concentrated ionic solutions, including supersaturated conditions, is crucial for numerous material and energy conversion processes and fundamental research. All electrolytes whether they "structure-make" or "structure-break" the water structure lead to slower water motion. This study investigates the structure and dynamics of aqueous NaCl solutions across a wide range of concentrations.
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