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Journal articles on the topic 'Solute dynamics'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Vikas, Dubey, Dueby Shivam, Erimban Shakkira, and Daschakraborty Snehasis. "Importance of translational jump in diffusion of hydrophobic solute in supercooled water: Solute size dependence." Journal of Indian Chemical Society Vol. 96, Jul 2019 (2019): 741–51. https://doi.org/10.5281/zenodo.5644450.

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Department of Chemistry, Indian Institute of Technology Patna, Patna-801 106, Bihar, India <em>E-mail</em>: snehasis@iitp.ac.in <em>Manuscript received online 02 April 2019, revised and accepted 27 April 2019</em> It has been reported in many experimental and simulation studies that small solutes – dissolved in supercooled water (or supercooled liquid in general) – violates the Stokes-Einstein equation (SE), a hydrodynamic relation connecting the self-diffusion coefficient of the solute, the viscosity of the solvent, the radius of the solute, and the temperature of the system. Howe

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2

Cordeiro, Margarida M., Armindo Salvador, and Maria João Moreno. "Calculation of Permeability Coefficients from Solute Equilibration Dynamics: An Assessment of Various Methods." Membranes 12, no. 3 (2022): 254. http://dx.doi.org/10.3390/membranes12030254.

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Predicting the rate at which substances permeate membrane barriers in vivo is crucial for drug development. Permeability coefficients obtained from in vitro studies are valuable for this goal. These are normally determined by following the dynamics of solute equilibration between two membrane-separated compartments. However, the correct calculation of permeability coefficients from such data is not always straightforward. To address these problems, here we develop a kinetic model for solute permeation through lipid membrane barriers that includes the two membrane leaflets as compartments in a

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3

Folberth, Angelina, Swaminath Bharadwaj, and Nico F. A. van der Vegt. "Small-to-large length scale transition of TMAO interaction with hydrophobic solutes." Physical Chemistry Chemical Physics 24, no. 4 (2022): 2080–87. http://dx.doi.org/10.1039/d1cp05167a.

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A combination of molecular dynamics simulations and free-energy calculations reveals a length scale dependence of TMAO-solute interactions. TMAO depletes from small nonpolar solutes, but preferentially binds to large nonpolar solutes.

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4

Cui, Yong. "Hydrotropic Solubilization by Urea Derivatives: A Molecular Dynamics Simulation Study." Journal of Pharmaceutics 2013 (February 21, 2013): 1–15. http://dx.doi.org/10.1155/2013/791370.

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Hydrotropy is a phenomenon where the presence of a large quantity of one solute enhances the solubility of another solute. The mechanism of this phenomenon remains a topic of debate. This study employed molecular dynamics simulation to investigate the hydrotropic mechanism of a series of urea derivatives, that is, urea (UR), methylurea (MU), ethylurea (EU), and butylurea (BU). A poorly water-soluble compound, nifedipine (NF), was used as the model solute that was solubilized. Structural, dynamic, and energetic changes upon equilibration were analyzed to supply insights to the solubilization me

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GUPTA, RINI, and AMALENDU CHANDRA. "SINGLE-PARTICLE AND PAIR DYNAMICAL PROPERTIES OF ACETONE–METHANOL MIXTURES CONTAINING CHARGED AND NEUTRAL SOLUTES: A MOLECULAR DYNAMICS STUDY." Journal of Theoretical and Computational Chemistry 10, no. 03 (2011): 261–78. http://dx.doi.org/10.1142/s0219633611006438.

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The dynamical properties of acetone–methanol mixtures containing either an ionic or a neutral hydrophobic solute are investigated by means of a series of molecular dynamics simulations. The primary goal has been to study how the solute and solvent dynamical properties change with variation of composition of the mixture ranging from pure acetone to pure methanol. The variations of structure and energetics of the mixture with composition are also calculated. The diffusion coefficients of both ionic and neutral solutes are found to show nonlinear variation with composition of the mixture, althoug

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6

Piatek, K. B., S. F. Christopher, and M. J. Mitchell. "Spatial and temporal dynamics of stream chemistry in a forested watershed." Hydrology and Earth System Sciences 13, no. 3 (2009): 423–39. http://dx.doi.org/10.5194/hess-13-423-2009.

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Abstract. Spatial dynamics of solute chemistry and natural abundance isotopes of nitrate (15N and 18O) were examined in seven locations and at the watershed outlet in 2001 and 2002 in a forest watershed in the Adirondack Mountains of New York State, USA. Temporal dynamics were examined during five discharge periods: winter, snowmelt, spring, summer, and fall, based on discharge levels at the watershed outlet. Solute concentrations were variable across space and time with significant (p≤0.05) interaction effects. Year*period was significant for pH, NH4+, NO3-, total N, DOC, and total Al suggest

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7

Kwak, K., S. Park, and M. D. Fayer. "Dynamics around solutes and solute solvent complexes in mixed solvents." Proceedings of the National Academy of Sciences 104, no. 36 (2007): 14221–26. http://dx.doi.org/10.1073/pnas.0701710104.

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8

Piatek, K. B., S. F. Christopher, and M. J. Mitchell. "Spatial and temporal dynamics of stream chemistry in a forested watershed impacted by atmospheric deposition." Hydrology and Earth System Sciences Discussions 5, no. 4 (2008): 2581–622. http://dx.doi.org/10.5194/hessd-5-2581-2008.

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Abstract. We analyzed spatial and temporal dynamics of solute chemistry in a forest watershed impacted by atmospheric deposition in the Adirondack Mountains of New York State, USA. Spatial dynamics of solute chemistry and natural abundance isotopes of nitrate (15N and 18O) were examined in 6 locations and the watershed outlet in 2001 and 2002. Temporal dynamics were examined during 5 discharge periods: winter, snowmelt, spring, summer, and fall, which were based on discharge levels at the outlet. Solute concentrations were statistically significantly different (p≤0.05) among stream sampling lo

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9

De Maeyer, L. C. M. "Dynamics of solute-solvent interactions." Pure and Applied Chemistry 58, no. 8 (1986): 1105–14. http://dx.doi.org/10.1351/pac198658081105.

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10

Benjamin, Ilan. "Solute dynamics at aqueous interfaces." Chemical Physics Letters 469, no. 4-6 (2009): 229–41. http://dx.doi.org/10.1016/j.cplett.2009.01.005.

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11

Liu, Zhixiao, Mingyang Ma, Wenfeng Liang, and Huiqiu Deng. "A Mechanistic Study of Clustering and Diffusion of Molybdenum and Rhenium Atoms in Liquid Sodium." Metals 11, no. 9 (2021): 1430. http://dx.doi.org/10.3390/met11091430.

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Liquid Na is widely used as the heat transfer medium in high-temperature heat pipes based on Mo-Re alloys. In this study, ab initio molecular dynamics are employed in order to understand the interactions between the Na solvent and Mo or Re solute in the liquid phase. Both the temperature and concentration effects on the clustering and diffusion behaviors of solute atoms are investigated. It is found that Mo2 and Re2 dimers can be stabilized in liquid Na, and the higher temperature leads to a stronger binding force. Pure Re and Mo-Re mixed solutes can form tetramers at the highest concentration

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12

MOKTAN, H. B., A. PANDAY, and N. P. ADHIKARI. "MOLECULAR DYNAMICS STUDY OF DIFFUSION OF DIFFERENT INERT GASES LIKE NEON AND ARGON IN WATER AT DIFFERENT TEMPERATURES." International Journal of Modern Physics B 26, no. 03 (2012): 1250016. http://dx.doi.org/10.1142/s0217979212500166.

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Molecular dynamics study of a binary mixture of inert gases like neon and argon in SPC/E water, with the solute mole fraction of 0.023 have been accomplished at temperatures 288, 293, 298, 303, 308 and 313 K. The solvent–solvent, solute–solute and solute–solvent radial distribution functions have been estimated. The water–water radial distribution function has been found to agree well with the experimental value. Self-diffusion coefficients of both solvent and solutes have been determined by means of respective mean square displacement (MSD) curves using the Einstein's relation. The obtained v

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13

Aubert, A. H., C. Gascuel-Odoux, G. Gruau, et al. "Solute transport dynamics in small, shallow groundwater-dominated agricultural catchments: insights from a high-frequency, multisolute 10 yr-long monitoring study." Hydrology and Earth System Sciences 17, no. 4 (2013): 1379–91. http://dx.doi.org/10.5194/hess-17-1379-2013.

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Abstract. High-frequency, long-term and multisolute measurements are required to assess the impact of human pressures on water quality due to (i) the high temporal and spatial variability of climate and human activity and (ii) the fact that chemical solutes combine short- and long-term dynamics. Such data series are scarce. This study, based on an original and unpublished time series from the Kervidy-Naizin headwater catchment (Brittany, France), aims to determine solute transfer processes and dynamics that characterise this strongly human-impacted catchment. The Kervidy-Naizin catchment is a

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14

Buda, Renata, Yunxiao Liu, Jin Yang, et al. "Dynamics ofEscherichia coli’s passive response to a sudden decrease in external osmolarity." Proceedings of the National Academy of Sciences 113, no. 40 (2016): E5838—E5846. http://dx.doi.org/10.1073/pnas.1522185113.

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For most cells, a sudden decrease in external osmolarity results in fast water influx that can burst the cell. To survive, cells rely on the passive response of mechanosensitive channels, which open under increased membrane tension and allow the release of cytoplasmic solutes and water. Although the gating and the molecular structure of mechanosensitive channels found inEscherichia colihave been extensively studied, the overall dynamics of the whole cellular response remain poorly understood. Here, we characterizeE. coli’s passive response to a sudden hypoosmotic shock (downshock) on a single-

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15

Ault, Jesse T., Sangwoo Shin, and Howard A. Stone. "Diffusiophoresis in narrow channel flows." Journal of Fluid Mechanics 854 (September 10, 2018): 420–48. http://dx.doi.org/10.1017/jfm.2018.618.

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Flows containing suspended colloidal particles and dissolved solutes are found in a multitude of natural and man-made systems including hydraulic fractures, water filtration systems and microfluidic devices, e.g. those designed for biological or medical applications. In these types of systems, unexpected particle dynamics such as rapid particle transport and focusing has been observed in the presence of local solute gradients due to the cooperating or competing effects of fluid advection and particle diffusiophoresis, the latter driven by local chemical gradients. We develop analytical express

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16

Sivakumar, B., T. Harter, and H. Zhang. "Solute transport in a heterogeneous aquifer: a search for nonlinear deterministic dynamics." Nonlinear Processes in Geophysics 12, no. 2 (2005): 211–18. http://dx.doi.org/10.5194/npg-12-211-2005.

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Abstract. The potential use of a nonlinear deterministic framework for understanding the dynamic nature of solute transport processes in subsurface formations is investigated. Time series of solute particle transport in a heterogeneous aquifer medium, simulated using an integrated probability/Markov chain (TP/MC) model, groundwater flow model, and particle transport model, are studied. The correlation dimension method, a popular nonlinear time series analysis technique, is used to identify nonlinear determinism. Sensitivity of the solute transport dynamics to the four hydrostratigraphic parame

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17

Nepravishta, Ridvan, Serena Monaco, Juan C. Muñoz-García, Yaroslav Z. Khimyak, and Jesus Angulo. "Spatially Resolved STD-NMR Applied to the Study of Solute Transport in Biphasic Systems: Application to Protein-Ligand Interactions." Natural Product Communications 14, no. 5 (2019): 1934578X1984978. http://dx.doi.org/10.1177/1934578x19849789.

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Fluid biphasic systems are one of the most interesting dynamic systems in chemistry and biochemistry. In nuclear magnetic resonance (NMR) spectroscopy, the study of the solute dynamics across fluid biphasic systems requires the introduction of dedicated NMR methods, due to their intrinsic heterogeneity. Diffusion and spatially resolved NMR techniques represent a useful approach for dealing with the study of solutes in biphasic systems and have been applied lately with success. Nevertheless, other potential applications of NMR spectroscopy for biphasic systems remain to be explored. In this pro

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18

Bernal, S., and F. Sabater. "Changes in discharge and solute dynamics between hillslope and valley-bottom intermittent streams." Hydrology and Earth System Sciences 16, no. 6 (2012): 1595–605. http://dx.doi.org/10.5194/hess-16-1595-2012.

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Abstract. To gain understanding on how alluvial zones modify water and nutrient export from semiarid catchments, we compared monthly discharge as well as stream chloride, carbon, and nitrogen dynamics between a hillslope catchment and a valley-bottom catchment with a well-developed alluvium. Stream water and solute fluxes from the hillslope and valley-bottom catchments showed contrasting patterns between hydrological transitions and wet periods, especially for bio-reactive solutes. During transition periods, stream water export decreased >40% between the hillslope and the valley bottom coin

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19

Liu, Suwei, Zihao Foo, John H. Lienhard, Sinan Keten, and Richard M. Lueptow. "Membrane Charge Effects on Solute Transport in Nanofiltration: Experiments and Molecular Dynamics Simulations." Membranes 15, no. 6 (2025): 184. https://doi.org/10.3390/membranes15060184.

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Polyamide membranes, such as nanofiltration (NF) membranes, are widely used for water purification. However, the mechanisms of solute transport and solute rejection due to solute charge interactions with the membrane remain unclear at the molecular level. Here, we use molecular dynamics simulations to examine the transport of single-solute feeds through charged nanofiltration membranes with different membrane charge concentrations of COO− and NH+2 resulting from the deprotonation or protonation of polymeric end groups according to the pH level that the membrane experiences. The results show th

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20

Berthiaume, E. P., C. Medina, and J. A. Swanson. "Molecular size-fractionation during endocytosis in macrophages." Journal of Cell Biology 129, no. 4 (1995): 989–98. http://dx.doi.org/10.1083/jcb.129.4.989.

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The sorting of macromolecules within and between membranous organelles is often directed by information contained in protein primary or secondary structure. We show here that absent such structural information, macromolecules internalized by endocytosis in macrophages can be sorted by size. After endocytosis, small solute probes of fluid-phase pinocytosis were recycled to the extracellular medium more efficiently than large solutes. Using macropinosomes pulse labeled with fluorescent dextrans, we examined the ability of organelles to exchange solute contents. Dextran exchange was optimal betwe

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21

Ganapathy, Shankar, James A. O'Brien, and Theodore W. Randolph. "Do solute-solute interactions affect activation-limited reactions? A Brownian dynamics study." Journal of Supercritical Fluids 9, no. 1 (1996): 51–55. http://dx.doi.org/10.1016/s0896-8446(96)90044-3.

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22

Liu, Yu-Zhen, Yan-Nan Chen, and Qiang Sun. "The Dependence of Hydrophobic Interactions on the Shape of Solute Surface." Molecules 29, no. 11 (2024): 2601. http://dx.doi.org/10.3390/molecules29112601.

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According to our recent studies on hydrophobicity, this work is aimed at understanding the dependence of hydrophobic interactions on the shape of a solute’s surface. It has been observed that dissolved solutes primarily affect the structure of interfacial water, which refers to the top layer of water at the interface between the solute and water. As solutes aggregate in a solution, hydrophobic interactions become closely related to the transition of water molecules from the interfacial region to the bulk water. It is inferred that hydrophobic interactions may depend on the shape of the solute

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Chen, Yi-Ju, and Hsiu-Yu Yu. "Enthalpic Interactions and Solution Behaviors of Solvent-Free Polymer Brushes." Polymers 14, no. 23 (2022): 5237. http://dx.doi.org/10.3390/polym14235237.

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We performed molecular dynamics simulations to characterize the role of enthalpic interaction in impacting the static and dynamic properties of solvent-free polymer brushes. The intrinsic enthalpic interaction in the simulation was introduced using different attraction strengths between distinct species. Two model systems were considered: one consisting of binary brushes of two different polymer types and the other containing a mixture of homopolymer brushes and free molecules. In the first system, we observed that, when two originally incompatible polymers were grafted to opposing surfaces, t

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24

Boyer, John S., and Wendy K. Silk. "Hydraulics of plant growth." Functional Plant Biology 31, no. 8 (2004): 761. http://dx.doi.org/10.1071/fp04062.

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Multicellular plants rely on growth in localised regions that contain small, undifferentiated cells and may be many millimetres from the nearest differentiated xylem and phloem. Water and solutes must move to these small cells for their growth. Increasing evidence indicates that after exiting the xylem and phloem, water and solutes are driven to the growing cells by gradients in water potential and solute potential or concentration. The gradients are much steeper than in the vascular transport system and can change in magnitude or suffer local disruption with immediate consequences for growth.

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THAPA, S. K., and N. P. ADHIKARI. "A MOLECULAR DYNAMICS STUDY OF OXYGEN GAS IN WATER AT DIFFERENT TEMPERATURES." International Journal of Modern Physics B 27, no. 08 (2013): 1350023. http://dx.doi.org/10.1142/s0217979213500239.

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Molecular dynamics simulations of a binary mixture of oxygen gas and SPC/E water, with oxygen gas ( O 2) as solute and water as solvent, at oxygen mole fraction of 0.019 have been accomplished at different temperatures 288, 293, 298, 302 and 306 K using Groningen Machine for Chemical Simulations. The solvent–solvent, solute–solute and solute–solvent radial distribution functions (RDFs) have been estimated. The solvent–solvent (water–water) RDF has been found to agree with that obtained from NMR/X-ray data within 7%. Self-diffusion coefficients of both the solvent and the solute have been deter

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Ghazali, Nazlee Faisal, and Lim Ki Min. "Mass Transport Models in Organic Solvent Nanofiltration: A Review." Journal of Advanced Research in Fluid Mechanics and Thermal Sciences 76, no. 3 (2020): 126–38. http://dx.doi.org/10.37934/arfmts.76.3.126138.

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Membrane technology has been gradually used as an alternative to the conventional separation and purification method in various industries. In recent years, solvent-stable nanofiltration or organic solvent nanofiltration has becoming practicable through the development of solvent-stable commercial polymeric membranes. Organic solvent nanofiltration has a great potential to replace the conventional energy-demanding process such as distillation due to its ability of separating organic solvents and solutes on a molecular level without phase change and operation at relatively mild temperature. Pre

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Schroer, Martin A., Julian Michalowsky, Birgit Fischer, Jens Smiatek, and Gerhard Grübel. "Stabilizing effect of TMAO on globular PNIPAM states: preferential attraction induces preferential hydration." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31459–70. http://dx.doi.org/10.1039/c6cp05991k.

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We study the effect of the organic co-solute trimethylamine N-oxide (TMAO) on the volume phase transition of microgel particles made from poly(N-isopropylacrylamide) (PNIPAM) using dynamic light scattering (DLS) and all-atom molecular dynamics (MD) simulations.

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Malevanets, Anatoly, and Raymond Kapral. "Solute molecular dynamics in a mesoscale solvent." Journal of Chemical Physics 112, no. 16 (2000): 7260–69. http://dx.doi.org/10.1063/1.481289.

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29

Bursulaya, Badry D., Dominic A. Zichi, and Hyung J. Kim. "Molecular Dynamics Simulation Study of Polarizable Solute Solvation in Water. 1. Equilibrium Solvent Structure and Solute Rotational Dynamics." Journal of Physical Chemistry 100, no. 4 (1996): 1392–405. http://dx.doi.org/10.1021/jp952286d.

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30

Kumar, Praveen, Tarun Agrawal, Harsh Shah, et al. "From Information Flow to Generative Insights: Advancing AI/ML Applications for Predicting Solute Dynamics in Streams." ARPHA Conference Abstracts 8 (May 28, 2025): e155752. https://doi.org/10.3897/aca.8.e155752.

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Predicting and understanding solute dynamics in streams is critical for managing water quality, protecting aquatic ecosystems, and addressing broader hydrological challenges. This presentation explores how the integration of advanced AI and machine learning (ML) methodologies enhances our predictive understanding of solute transport while fostering novel perspectives on system behavior. Beginning with an information-theoretic framework, we demonstrate how causal history analysis captures the interplay of self- and cross-dependencies among environmental variables, unraveling how multivariate in

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Chialvo, Ariel A., and Pablo G. Debenedetti. "Molecular dynamics study of solute-solute microstructure in attractive and repulsive supercritical mixtures." Industrial & Engineering Chemistry Research 31, no. 5 (1992): 1391–97. http://dx.doi.org/10.1021/ie00005a021.

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Chen, Jiasheng S., Chuang Yao, Xinjuan J. Liu, Xi Zhang, Chang Q. Sun, and Yongli L. Huang. "H2 O2 and HO− Solvation Dynamics: Solute Capabilities and Solute-Solvent Molecular Interactions." ChemistrySelect 2, no. 27 (2017): 8517–23. http://dx.doi.org/10.1002/slct.201701334.

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Pokharel, Sunil, Nurapati Pantha, and N. P. Adhikari. "Diffusion coefficients of nitric oxide in water: A molecular dynamics study." International Journal of Modern Physics B 30, no. 27 (2016): 1650205. http://dx.doi.org/10.1142/s0217979216502052.

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Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute–solute, solute–solvent and solvent–solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample.

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Irvine-Fynn, T. D. L., and A. J. Hodson. "Biogeochemistry and dissolved oxygen dynamics at a subglacial upwelling, Midtre Lovénbreen, Svalbard." Annals of Glaciology 51, no. 56 (2010): 41–46. http://dx.doi.org/10.3189/172756411795931903.

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AbstractThere is a growing awareness that biological processes affect solute acquisition in glacial meltwaters. An unprecedented, high-resolution record of dissolved oxygen (DO) in emergent subglacial meltwaters at polythermal Midtre Lovénbreen, Svalbard, is discussed in conjunction with the major-ion chemistry of periodic water samples within the catchment. The subglacial outburst increased solutes passing through the proglacial area and was coupled to a seasonal transition in upwelling character from suboxic waters to those with large diurnal fluctuations in the levels of DO saturation, latt

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Kozlowska, Mariana, Pawel Rodziewicz, Tillmann Utesch, Maria Andrea Mroginski, and Anna Kaczmarek-Kedziera. "Solvation of diclofenac in water from atomistic molecular dynamics simulations – interplay between solute–solute and solute–solvent interactions." Physical Chemistry Chemical Physics 20, no. 13 (2018): 8629–39. http://dx.doi.org/10.1039/c7cp08468d.

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Gonçalves, P. F. B., and H. Stassen. "Calculation of the free energy of solvation from molecular dynamics simulations." Pure and Applied Chemistry 76, no. 1 (2004): 231–40. http://dx.doi.org/10.1351/pac200476010231.

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Molecular dynamics simulation has been employed in the computation of the free energy of solvation for a large number of solute molecules with different chemical functionalities in the solvents water, acetonitril, dimethyl sulfoxide, tetrahydrofuran, and carbon disulfide. The free solvation energy has been separated into three contributions: the work necessary to create a cavity around the solute in the solvent, the electrostatic contribution, and the free energy containing the short-range interactions between solute and solvent molecules. The cavitational contribution was computed from the Cl

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Higuchi, Hayato, Masaya Miyagawa, and Hiromitsu Takaba. "Solvent–Solute Interaction Effect on Permeation Flux through Forward Osmosis Membranes Investigated by Non-Equilibrium Molecular Dynamics." Membranes 12, no. 12 (2022): 1249. http://dx.doi.org/10.3390/membranes12121249.

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The relationship between the solvent–solute interaction and permeation properties is fundamental in the development of the forward osmosis (FO) membrane. In this study, we report on the quantitative reproduction of the permeation flux, which has different solvent–solute interactions, through the modeled FO membrane by non-equilibrium molecular dynamics (NEMD). The interaction effect was investigated by changing the interatomic interaction between the solute and the solvent. The calculated permeation through the semi-permeable modeled FO membrane, in which the interaction between solvent and so

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Rasiah, V., J. D. Armour, A. L. Cogle, and S. K. Florentine. "Nitrate import - export dynamics in groundwater interacting with surface-water in a wet-tropical environment." Soil Research 48, no. 4 (2010): 361. http://dx.doi.org/10.1071/sr09120.

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Solute import–export dynamics in groundwater (GW) systems interacting with surface-water are complex, particularly under farming systems receiving high fertiliser/pesticide inputs in high rainfall regions. We investigated whether any linkage existed between nitrate-N in: (i) leachate (LC) collected at ~1 m depth under banana (Musa) and that in GW, and (ii) GW and drain-water (DW). We also assessed the hazard/risk of the concentrations against the trigger values proposed for the sustainable health of different aquatic ecosystems. The LC, GW, and DW samples were collected at short intervals duri

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Kim, K. S., I. S. Davis, P. A. Macpherson, T. J. Pedley, and A. E. Hill. "Osmosis in small pores: a molecular dynamics study of the mechanism of solvent transport." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 461, no. 2053 (2005): 273–96. http://dx.doi.org/10.1098/rspa.2004.1374.

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Osmosis through semi–permeable pores is a complex process by which solvent is driven by its free energy gradient towards a solute–rich reservoir. We have studied osmotic flow across a semi–permeable cylindrical pore using hard–sphere molecular dynamics which simulates osmosis in the absence of attractive forces between solute and solvent. In addition, we recorded the rates of pressure–driven solvent flow and the diffusive flow of labelled solvent under concentration gradients. It is apparent that there are differences, which are radius dependent, between viscous and diffusive solvent permeabil

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Liu, Jing, Hu Ding, Min Xiao, et al. "Climatic Variabilities Control the Solute Dynamics of Monsoon Karstic River: Approaches from C-Q Relationship, Isotopes, and Model Analysis in the Liujiang River." Water 12, no. 3 (2020): 862. http://dx.doi.org/10.3390/w12030862.

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The dynamics of riverine solutes’ contents and sources reflect geological, ecological, and climatic information of the draining basin. This study investigated the influence of climatic variability on solute dynamics by the high-frequency hydrogeochemical monitory in the Liujiang River draining karst terrain of Guangxi Province, SW (Southwestern) China. In the study river, the content-discharge (C-Q) patterns of riverine solutes indicate that the majority of riverine solutes show similar dilution and near chemostatic behaviors responding to increasing discharge, especially geogenic solutes (suc

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Chang, Woo-Suk, and Larry J. Halverson. "Reduced Water Availability Influences the Dynamics, Development, and Ultrastructural Properties of Pseudomonas putida Biofilms." Journal of Bacteriology 185, no. 20 (2003): 6199–204. http://dx.doi.org/10.1128/jb.185.20.6199-6204.2003.

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ABSTRACT Pseudomonas putida strain mt-2 unsaturated biofilm formation proceeds through three distinct developmental phases, culminating in the formation of a microcolony. The form and severity of reduced water availability alter cell morphology, which influences microcolony size and ultrastructure. The dehydration (matric stress) treatments resulted in biofilms comprised of smaller cells, but they were taller and more porous and had a thicker extracellular polysaccharide layer at the air interface. In the solute stress treatments, cell filamentation occurred more frequently in the presence of

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Fasano, A., G. Guarnieri, and A. Farina. "A mathematical model for the evolution of solute concentrations in a hemodialysis filter." International Journal of Biomathematics 11, no. 01 (2018): 1850015. http://dx.doi.org/10.1142/s1793524518500158.

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We consider the process of hemodialysis performed by means of a hollow fiber dialyzer with a special focus on the dynamics of the light solutes (including metabolic waste products) through the porous fibers membrane. The model we illustrate here completes the one formulated in a previous paper in which solutes concentrations in the dialyzate were neglected. Exploiting the large difference between the characteristic time of the processes in the machine and the relaxation time to equilibrium in the body, we confine our study to the case of constant input data in order to emphasize the role of th

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Zhang, Haoyan, Qi Zhang, Haowen Sun, Mingyu Gong, Jian Wang, and Yue Liu. "Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium." Metals 14, no. 8 (2024): 942. http://dx.doi.org/10.3390/met14080942.

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Deformation twinning creates a three-dimensional twin domain via the migration of forward, normal and lateral twin boundaries (TBs) with respect to twin shear direction, normal to twin plane and twin lateral direction. Solute segregation and pinning effect on the forward and normal TBs have been experimentally observed and demonstrated via atomistic simulations. Here, we conducted a comprehensive study of solute segregation and the pinning effect on the lateral TBs in Mg. First-principles density functional theory calculations were used to obtain the segregation and formation energies of 19 al

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Sternagel, Alexander, Ralf Loritz, Wolfgang Wilcke, and Erwin Zehe. "Simulating preferential soil water flow and tracer transport using the Lagrangian Soil Water and Solute Transport Model." Hydrology and Earth System Sciences 23, no. 10 (2019): 4249–67. http://dx.doi.org/10.5194/hess-23-4249-2019.

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Abstract. We propose an alternative model concept to represent rainfall-driven soil water dynamics and especially preferential water flow and solute transport in the vadose zone. Our LAST-Model (Lagrangian Soil Water and Solute Transport) is based on a Lagrangian perspective of the movement of water particles (Zehe and Jackisch, 2016) carrying a solute mass through the subsurface which is separated into a soil matrix domain and a preferential flow domain. The preferential flow domain relies on observable field data like the average number of macropores of a given diameter, their hydraulic prop

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Bhandari, Dipendra, and N. P. Adhikari. "Molecular dynamics study of diffusion of krypton in water at different temperatures." International Journal of Modern Physics B 30, no. 11 (2016): 1650064. http://dx.doi.org/10.1142/s0217979216500648.

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Molecular dynamics study of diffusion of two krypton atoms in 300 SPC/E water molecules at temperatures 293, 303, 313, 323 and 333 K has been carried out. Self-diffusion coefficient of krypton and water along with their mutual diffusion coefficients are estimated. Self-diffusion coefficient for krypton is calculated by using Mean Square Displacement (MSD) method and Velocity Autocorrelation (VACF) method, while that for water is calculated by using MSD method only. The mutual diffusion coefficient is estimated by using the Darken’s relation. The diffusion coefficients are found to follow the A

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Rull, F. "Structural investigation of water and aqueous solutions by Raman spectroscopy." Pure and Applied Chemistry 74, no. 10 (2002): 1859–70. http://dx.doi.org/10.1351/pac200274101859.

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In the context of a long study of the dynamical properties of water and inorganic aqueous solutions using infrared (IR) and Raman spectroscopy,we present here recent results of the influence of salt concentration on the dynamics of water molecules. The main systems studied were salts of XnYm type (where X = Li+, Na+, K+, Rb+, Cs+, Mg2+, Zn2+ and Y = Cl–,ClO4–, NO3–, SO4–2). The whole spectrum reflects the molecular and ionic interactions between solvent molecules and solvent–solute and solute–solute molecules. Nevertheless, each spectral region supplies different information about these interm

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Chaudhary, U., and G. C. Kaphle. "Molecular Dynamics Study of Peptide in Water at Different Temperature." Journal of Nepal Physical Society 9, no. 1 (2023): 83–91. http://dx.doi.org/10.3126/jnphyssoc.v9i1.57601.

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Molecular dynamics approach has been carried out to study the structural properties of peptide to estimate the self-diffusion coefficients of water at different temperatures 290 K, 300 K, and 310 K respectively. The energy profiles show the stability of system which ensures a well-balanced molecular structure of the system. The radial distribution functions (RDFs) of the solvent-solvent, solute-solute, and solute-solvent show the distribution of system within the required references. The self-diffusion coefficients of water have been determined using respective mean square displacement (MSD) c

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Sharma, Keshav, and Narayan P. Adhikari. "Temperature dependence of diffusion coefficient of nitrogen gas in water: A molecular dynamics study." International Journal of Modern Physics B 28, no. 14 (2014): 1450084. http://dx.doi.org/10.1142/s0217979214500842.

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We have carried out the molecular dynamics (MD) simulation to study the structural properties and to estimate the diffusivity of molecular nitrogen ( N 2) gas (solute) in extended simple point charge model (SPC/E) water (solvent) with N 2 mole fraction of 0.018 at different temperatures. For the structural properties of the system, we have determined radial distribution function (RDF). The solute–solute, solute–solvent and solvent–solvent RDF have been evaluated. Self-diffusion coefficient of N 2 was estimated by evaluating mean-squared displacement (MSD) and velocity autocorrelation function

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L’vov, Pavel E., and Renat T. Sibatov. "Phase-field model of grain boundary diffusion in nanocrystalline solids: Anisotropic fluctuations, anomalous diffusion, and precipitation." Journal of Applied Physics 132, no. 12 (2022): 124304. http://dx.doi.org/10.1063/5.0101489.

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The anisotropic phase-filed model of grain boundary diffusion and precipitation of solute in nanocrystalline solids has been developed. In this model, the Cahn–Hilliard equation is generalized for the anisotropic phase-field diffusion of solute and anisotropic compositional fluctuations. It is found that dynamics of solute concentration profile demonstrates the anomalous diffusion behavior with scaling parameters depending on the mobility ratio and microstructure of a solid solution. It is noteworthy that the increase in source concentration can slow down the concentration front propagation du

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Davis, I. S., B. Shachar-Hill, M. R. Curry, K. S. Kim, T. J. Pedley, and A. E. Hill. "Osmosis in semi-permeable pores: an examination of the basic flow equations based on an experimental and molecular dynamics study." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 463, no. 2079 (2007): 881–96. http://dx.doi.org/10.1098/rspa.2006.1803.

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Classically ‘semi-permeable’ pores are generally considered to mediate osmotic flow at a rate dependent upon the hydraulic conductance of the pore and the difference in water potential. The shape or size of the solute molecules is not considered to exert a first-order effect on the flow rate nor is the hydraulic conductance thought to be solute dependent. By the experimental measurement of osmosis in the biological pore AQP (aquaporin) and hard-sphere molecular dynamics simulation of a model pore, we show here that the solute radius can have a profound effect on the osmotic flow rate, causing

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