To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model. Measured thermal conductivities of ~1.38 ± 0.22 W m K in PVA/defective filler composites is higher than those of ~0.86 ± 0.21 W m K in PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. We identify how thermal transport occurs across heterogeneous interfaces. Thermal transport measurements, neutron scattering, quantum mechanical modeling, and molecular dynamics simulations reveal that vibrational coupling between PVA and defective fillers at PVA/filler interfaces enhances thermal conductivity, suggesting that defects in polymer composites improve thermal transport by promoting this vibrational coupling.
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http://dx.doi.org/10.1126/sciadv.adp6516 | DOI Listing |
Sci Adv
January 2025
Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, MA 01003, USA.
To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
Ribonucleotide reductase (RNR) is essential for DNA synthesis and repair in all living organisms. The mechanism of RNR requires long-range radical transport through a proton-coupled electron transfer (PCET) pathway spanning two different protein subunits. Herein, the direct PCET reaction between the interfacial tyrosine residues, Y356 and Y731, is investigated with a vibronically nonadiabatic theory that treats the transferring proton and all electrons quantum mechanically.
View Article and Find Full Text PDFSoft Matter
January 2025
Microfluidics and Microscale Transport Processes Laboratory, Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati-781039, Assam, India.
This work estimates Michaelis-Menten kinetics parameters for nutrient transport under varying flow rates in the soft roots of Indian mustard () using a plant fluidic device. To find the metallic components within the roots, inductively coupled plasma mass spectrometry (ICP-MS) analysis was performed. The flow rate-dependent metabolic changes were examined using Raman spectral analysis.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK.
An modelling workflow is used to predict the thermoelectric properties and figure of merit of the lanthanide cobalates LaCoO, PrCoO and NdCoO in the orthorhombic phase with the low-spin magnetic configuration. The LnCoO show significantly lower lattice thermal conductivity than the widely-studied SrTiO, due to lower phonon velocities, with a large component of the heat transport through an intraband tunnelling mechanism characteristic of amorphous materials. Comparison of the calculations to experimental measurements suggests the p-type electrical properties are significantly degraded by the thermal spin crossover, and materials-engineering strategies to suppress this could yield improved .
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Chemistry and Centre for Processable Electronics, Imperial College London, London, W12 0BZ, UK.
Most current highly efficient organic solar cells utilize small molecules like Y6 and its derivatives as electron acceptors in the photoactive layer. In this work, a small molecule acceptor, SC8-IT4F, is developed through outer side chain engineering on the terminal thiophene of a conjugated 6,12-dihydro-dithienoindeno[2,3-d:2',3'-d']-s-indaceno[1,2-b:5,6-b']dithiophene (IDTT) central core. Compared to the reference molecule C8-IT4F, which lacks outer side chains, SC8-IT4F displays notable differences in molecule geometry (as shown by simulations), thermal behavior, single-crystal packing, and film morphology.
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