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Understanding the evaporation mechanism of liquid ethanol and ethanol-water binary mixtures is important for numerous scientific and industrial processes. The amount of water in liquid water-ethanol mixtures can significantly affect how quickly ethanol molecules evaporate. Here, we study the mechanism and rate of evaporation of ethanol from pure liquid ethanol and ethanol/water binary mixtures through both unbiased molecular dynamics simulations and biased simulations using the umbrella sampling method.

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Hamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab Geometries.

J Chem Theory Comput

September 2025

Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.

The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.

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Protein Deamidation Reduced Digestive Resistance and Amyloid Antigenicity of Soy Proteins via Depolymerization.

J Agric Food Chem

September 2025

Laboratory of Food Proteins and Colloids, School of Food Science and Engineering, Guangdong Province Key Laboratory for Green Processing of Natural Products and Product Safety, South China University of Technology, Guangzhou 510640, China.

Soy protein remains a key component of plant-based food development, but its application is challenged by inherent allergenicity. Previous work identified that native amyloid-like protein aggregates in soy 7S globulin that resist gastrointestinal digestion and exhibit pronounced antigenicity. Herein, we demonstrate that protein deamidation significantly enhances proteolysis under an infant gastrointestinal digestion model, leading to ∼80 and 50% reductions in IgG- and IgE-binding capacities, respectively.

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Source, dynamics, and risks of microplastics and nanoplastics in agricultural groundwater systems.

An Acad Bras Cienc

September 2025

Federal University of Minas Gerais, Department of Sanitary and Environmental Engineering, 6627, Antônio Carlos Avenue, Campus Pampulha, 31270-010 Belo Horizonte, MG, Brazil.

Micro- and nanoplastics (MNPs) are emerging contaminants increasingly recognized for their environmental and health implications. While surface water systems have been extensively studied, the presence, behavior, and impacts of MNPs in groundwater remain underexplored, despite its critical role as water source worldwide. The findings in this review highlight that agricultural activities, particularly plastic mulches, pesticides containers, fertilizer bags, greenhouses, are major sources of MNP.

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Meniscus-Driven Modulation of Surface Wave Transmission across a Barrier.

Phys Rev Lett

August 2025

University of Mississippi, National Center for Physical Acoustics and Department of Physics and Astronomy, University, Mississippi 38677, USA.

Meniscus oscillations at interfaces between liquids, solids, and air significantly impact fluid dynamics and control. While idealized models exist, experimental data on capillary-gravity wave scattering involving meniscus effects remain limited. In this Letter, we systematically measured wave transmission past a surface-piercing barrier, focusing on meniscus effects.

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