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The Role of Light Irradiation and Dendrimer Generation in Directing Electrostatic Self-Assembly.
Polymers (Basel)
January 2025
Department of Chemistry and Pharmacy, Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen, Germany.
pH-responsive polyamidoamine (PAMAM) dendrimers are used as well-defined building blocks to design light-switchable nano-assemblies in solution. The complex interplay between the photoresponsive di-anionic azo dye Acid Yellow 38 (AY38) and the cationic PAMAM dendrimers of different generations is presented in this study. Electrostatic self-assembly involving secondary dipole-dipole interactions provides well-defined assemblies within a broad size range (10 nm-1 μm) with various shapes.
View Article and Find Full Text PDFProtocols for translocation processes of flexible polymers through a pore using LAMMPS.
STAR Protoc
January 2025
Department of Physics, National Institute of Technology, Warangal 506004, India. Electronic address:
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is an open-source, powerful simulator with a customizable platform for extensive Langevin dynamics simulations. Here, we present a protocol for using LAMMPS to develop coarse-grained models of polymeric systems with macromolecular crowding, an integral part of any soft matter or biophysical system. We describe steps for installing software, using LAMMPS basic commands and code, and translocating polymers.
View Article and Find Full Text PDFBiliquid oil-in-water nanofoams and spontaneous emulsification obtained with a surfactant resistant to curvature changes.
J Colloid Interface Sci
January 2025
Institute of Physical and Theoretical Chemistry, University of Regensburg D-93053 Regensburg, Germany. Electronic address:
Hypothesis: Due to its huge polar headgroup, octaoxyethylene octyl ether carboxylic acid (CECHCOOH = Akypo LF2™) is supposed not to be able to change its curvature sufficiently to form bicontinuous microemulsions. Instead, upon adding an oil to the binary water - surfactant system, excess oil could be squeezed out or a biliquid foam could form.
Experiments: An auto-dilution setup was used to record small-angle X-ray scattering data along six dilution lines in the newly established phase diagram of the ternary system 2-ethylhexanol - CECHCOOH - water.
Isotope effects in Eley-Rideal abstraction of hydrogen from tungsten surfaces: the role of dissipation.
Phys Chem Chem Phys
January 2025
Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR5255, F-33400 Talence, France.
Molecular dynamics simulations are performed to investigate the influence of isotope substitutions on the Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) and (110) surfaces of tungsten. Dissipation of electrons and phonons is taken into account by, respectively, the local density friction approximation and the general Langevin oscillator, effective models which have been intensively used in recent years. As the coupling to surface phonons and electrons might be altered by the mass combination, the main objective of the paper is to assess the role of dissipation to the surface in the course of abstraction.
View Article and Find Full Text PDFThe potential of the i-TED Compton camera array for real-time boron imaging and determination during treatments in Boron Neutron Capture Therapy.
Appl Radiat Isot
March 2025
Instituto de Física Corpuscular (CSIC-Universidad de Valencia), Valencia, Spain.
This paper explores the adaptation and application of i-TED Compton imagers for real-time dosimetry in Boron Neutron Capture Therapy (BNCT). The i-TED array, previously utilized in nuclear astrophysics experiments at CERN, is being optimized for detecting and imaging 478 keV gamma-rays, critical for accurate BNCT dosimetry. Detailed Monte Carlo simulations were used to optimize the i-TED detector configuration and enhance its performance in the challenging radiation environment typical of BNCT.
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