We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to ion distributions from coarse-grained molecular dynamics (MD) simulations and benchmarked against all-atom MD modelling for poly(diallyldimethylammonium) (PDADMA). We show that the SPB theory is able to accurately capture the interactions between two PEs at distances beyond the PE radius. For PDADMA positional correlations between the charged groups lead to locally asymmetric PE charge and ion distributions. This gives rise to small deviations from the SPB prediction that appear as short-range oscillations in the potential of mean force. Our results suggest that the SPB theory can be an efficient way to model interactions in chemically specific complex PE systems.
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http://dx.doi.org/10.1039/d2cp02066a | DOI Listing |
Gerontologist
October 2024
Department of Pharmacy Systems, Outcomes and Policy, College of Pharmacy, University of Illinois Chicago, Chicago, IL, USA.
Background And Objectives: Care Recipient Self-Perceived Burden (CR-SPB) to Caregivers is an important but overlooked aspect within the caregiver-care recipient relationship. This study aimed to 1) develop and validate the CARE-2B (Care Recipient's Two Burden) Scale, assessing both CR-SPB and their proxy assessment of caregiver burden (Proxy-CB); 2) examine whether the CR-SPB and Proxy-CB differ from caregiver burden's own assessment and other health and social care constructs.
Research Design And Methods: Data were collected from 504 caregiver-care recipient dyads in the US using an online panel between August 2022 and February 2023.
Nat Commun
September 2024
Department of Materials Science and Engineering, and State Key Laboratory of Marine Pollution, and Center of Super-Diamond and Advanced Films, City University of Hong Kong, Hong Kong SAR, China.
Phys Chem Chem Phys
August 2024
Research Institute of Physics, Institute of Physics, Herzen State Pedagogical University of Russia, 48 Moika emb., St Petersburg 191186, Russia.
The work provides a comprehensive explanation of the nature of chemical bonding through quantum chemical topology for multilayers of AB compounds, such as GaSe, InSe, and GaTe, spanning pressures from 0 GPa to 30 GPa. These compounds are subjected to pressure orthogonal to the multilayers. Quantum chemical topological indices indicate that uniaxial pressure induces changes in hybridisation, leading to the disappearance of interlayer van der Waals forces.
View Article and Find Full Text PDFSoc Sci Res
May 2023
European University at St. Petersburg, The Institute for the Rule of Law, 6/1A Gagarinskaya Street, 191187, St. Petersburg, Russia. Electronic address:
This paper tests the party capability theory of Galanter (1974) using the universe of legal entities and their 9.8 million commercial disputes in Russia in 2012-2019. We find that repetitiveness is negatively associated with litigation success in general.
View Article and Find Full Text PDFACS Appl Mater Interfaces
April 2023
Ningxia Key Laboratory of Photovoltaic Materials, Ningxia University, Yinchuan 750021, Ningxia, People's Republic of China.
Rational ligand passivation is essential to achieve a higher performance of weakly confined lead halide perovskite quantum dots (PQDs) via a mechanism of surface chemistry and/or microstrain. In situ passivation with 3-mercaptopropyltrimethoxysilane (MPTMS) produces CsPbBr PQDs with an enhanced photoluminescence quantum yield (PLQY, Φ) of up to 99%; meanwhile, charge transport of the PQD film can be enhanced by one order of magnitude. Herein, we examine the effect of the molecular structure of MPTMS as the ligand exchange agent in comparison to octanethiol.
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