In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The obtained mapping temperature is above the dynamical glass transition temperature, indicating that the colloidal systems examined are structurally most like simulated undercooled liquids. Furthermore, the structural mapping procedure offers a unifying framework for quantifying relaxation in arrested colloidal systems.
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http://dx.doi.org/10.1103/PhysRevLett.132.218202 | DOI Listing |
Environ Sci Pollut Res Int
January 2025
Qingdao Qingli Environmental Protectionquipmen Co, LTD, Jiaozhou, 266300, China.
With the growing demand for nickel in the stainless steel and battery industries, conventional methods of extracting nickel from ores face challenges such as high production costs and environmental concerns. This study proposes a new process for the recovery of nickel metal and the production of nickel-iron alloys from nickel-bearing scrap. The reduction rates of nickel and iron oxides were investigated by optimizing the roasting temperature, time, and C/O ratio, and the process was optimized using response surface methodology (RSM).
View Article and Find Full Text PDFSAR QSAR Environ Res
January 2025
Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS, USA.
A scheme for constructing models of the 'structure-glass transition temperature of a polymer' is proposed. It involves the representation of the molecular structure of a polymer through the architecture of monomer units represented through a simplified molecular input-line entry system (SMILES) and the fragments of local symmetry (FLS). The statistical quality of such models is quite good: the determination coefficient values for active training set, passive training set, calibration set, and validation set are 0.
View Article and Find Full Text PDFJ R Soc Interface
January 2025
Faculty of Information Technology, University of Jyväskylä, Jyvaskyla, Finland.
The design of photobioreactors for microalgae cultivation aims to achieve an architecture that allows the most efficient photosynthetic growth. The availability of light at wavelengths that are important for photosynthesis is therefore particularly crucial for reactor design. While testing different reactor types in practice is expensive, simulations could effectively limit the range of material and reactor design options.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Centre for Computational Science, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
For the computational design of new polymeric materials, accurate methods for determining the glass transition temperature () are required. We apply an ensemble approach in molecular dynamics (MD) and examine its predictions of and their associated uncertainty. We separate the uncertainty into the aleatoric contributions arising from dynamical chaos and that due to the computational scenarios chosen to compute .
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, PR China. Electronic address:
Modern microelectronics industries urgently require dielectric materials with low thermal expansion coefficients, low dielectric constants, and minimal dielectric loss. However, the design principles of materials with low dielectric constants and low thermal expansion are contradictory. In this study, a new diamine monomer containing a dibenzocyclooctadiene unit (DBCOD-NH) was designed and synthesized, which was subsequently polymerized with high fluorine content 4,4'-hexafluoroisopr-opylidene diphthalic anhydride and 4,4'-diamino-2,2'-bis(trifleoromethyl)biphenyl to obtain a series of fluorinated polyimides (PIs).
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