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Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations.
J Chem Phys
February 2024
CNR - Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" (SCITEC), via A. Corti 12, I-20133 Milano, Italy.
Biased and accelerated molecular simulations (BAMS) are widely used tools to observe relevant molecular phenomena occurring on time scales inaccessible to standard molecular dynamics, but evaluation of the physical time scales involved in the processes is not directly possible from them. For this reason, the problem of recovering dynamics from such kinds of simulations is the object of very active research due to the relevant theoretical and practical implications of dynamics on the properties of both natural and synthetic molecular systems. In a recent paper [A.
View Article and Find Full Text PDFExperimental measurements and numerical simulations of the transport and retention of nanocrystal CdSe/ZnS quantum dots in saturated porous media: Effects of electrolytes, organic ligand, and natural organic matter.
Sci Total Environ
November 2023
Department of Environmental Engineering and Earth Sciences, School of Civil and Environmental Engineering and Earth Sciences, Clemson University, 342 Computer Court, Anderson, SC 29625, USA. Electronic address:
This study explores the transport and retention of CdSe/ZnS quantum dot (QD) nanoparticles in water-saturated sand columns as a function of electrolytes (Na and Ca), ionic strength, organic ligand citrate, and Suwannee River natural organic matter (SRNOM). Numerical simulations were carried out to understand the mechanisms that govern the transport and interactions of QDs in porous media and to assess how environmental parameters impact these mechanisms. An increase in the ionic strength of NaCl and CaCl increased QDs retention in porous media.
View Article and Find Full Text PDFA model for water sorption isotherms and hydration forces in sugar surfactants.
J Colloid Interface Sci
March 2023
Department of Biomedical Science, Malmö University, Sweden; Biofilms Research Center for Biointerfaces, Malmö University, Sweden. Electronic address:
Hypothesis: Hydration forces between surfactant bilayers can be assessed using water sorption isotherms of surfactants. For a quantitative description, a water sorption model that relates water activity to water content in surfactant-based systems should be proposed.
Theory And Simulations: A water sorption model for nonionic surfactant systems based on the idea on partial solvent accessibility is proposed.
Experimental measurements and numerical simulations of the transport and retention of nanocrystal CdSe/ZnS quantum dots in saturated porous media: effects of pH, organic ligand, and natural organic matter.
Environ Sci Pollut Res Int
February 2021
Department of Environmental Engineering and Earth Sciences, Laboratory of Hydrogeoscience and Biological Engineering, L.G. Rich Environmental Laboratory, Clemson University, 342 Computer Court, Anderson, SC, 29625, USA.
The risks of environmental exposures of quantum dot (QD) nanoparticles are increasing, but these risks are difficult to assess because fundamental questions remain about factors affecting the mobility of QDs. The objective of this study is to help address this shortcoming by evaluating the physico-chemical mechanisms controlling the transport and retention of CdSe/ZnS QDs under various environmental conditions. The approach was to run a series of laboratory-scale column experiments where QDs were transported through saturated porous media with different pH values and concentrations of citrate and Suwannee River natural organic matter (SRNOM).
View Article and Find Full Text PDFAnionic nanoparticle and microplastic non-exponential distributions from source scale with grain size in environmental granular media.
Water Res
September 2020
Dept. of Civil and Environmental Engineering and Earth Sciences, University of Notre Dame, Notre Dame, IN, 46556, USA.
Nanoparticle and microplastic (colloid) transport behaviors impact strategies for groundwater protection and remediation. Complex colloid transport behaviors of anionic nano- and micro-sized colloids have been previously elucidated via independent experiments in chemically-cleaned and amended granular media with grain sizes in the range of fine to coarse sand (e.g.
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