This work presents a simple solution for the diffuse double layer model, applicable to calculation of surface speciation as well as to simulation of ionic adsorption within the diffuse layer of solution in arbitrary salt media. Based on Poisson-Boltzmann equation, the Gaines-Thomas selectivity coefficient for uni-bivalent exchange on clay, K(GT)(Me(2+)/M(+))=(Q(Me)(0.5)/Q(M)){M(+)}/{Me(2+)}(0.5), (Q is the equivalent fraction of cation in the exchange capacity, and {M(+)} and {Me(2+)} are the ionic activities in solution) may be calculated as [surface charge, mueq/m(2)]/0.61. The obtained solution of the Poisson-Boltzmann equation was applied to calculation of ionic exchange on clays and to simulation of the surface charge of ferrihydrite in 0.01-6 M NaCl solutions. In addition, a new model of acid-base properties was developed. This model is based on assumption that the net proton charge is not located on the mathematical surface plane but diffusely distributed within the subsurface layer of the lattice. It is shown that the obtained solution of the Poisson-Boltzmann equation makes such calculations possible, and that this approach is more efficient than the original diffuse double layer model.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1016/j.jcis.2008.11.074 | DOI Listing |
J Comput Chem
January 2025
Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin, USA.
Voltage-dependent anion channel (VDAC) is the primary conduit for regulated passage of ions and metabolites into and out of a mitochondrion. Calculating the solvation free energy for VDAC is crucial for understanding its stability, function, and interactions within the cellular environment. In this article, numerical schemes for computing the total solvation free energy for VDAC-comprising electrostatic, ideal gas, and excess free energies plus the nonpolar energy-are developed based on a nonuniform size modified Poisson-Boltzmann ion channel (nuSMPBIC) finite element solver along with tetrahedral meshes for VDAC proteins.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
East China University of Science and Technology, Key Laboratory for Advanced Materials and Institute of Fine Chemicals, 130 Meilong Road, 200237, Shanghai, CHINA.
Although heterogeneous Fenton-like processes have attracted widespread attention in wastewater treatment, the mass leached active ions lead to secondary pollution and confuse the demarcation of reaction region. By constructing a constrained completely heterogeneous system and highlighting its reaction region concentrated within the slipping plane of particles, this work achieves efficient organic pollutants degradation without leaching of any free active metal components. Based on the Poisson-Boltzmann equation and electric double layer model, the specific existing of the constrained region is confirmed, and this neglected reaction region between solid interface and slipping plane in traditional heterogeneous Fenton-like reaction is clarified firstly.
View Article and Find Full Text PDFElectrophoresis
December 2024
Department of Mechanical & Aerospace Engineering, School of Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey, USA.
Work from Rice and Whitehead showed the results of electrokinetic flow in a capillary tube under the assumption of low zeta potential 25 mV, limiting the approximation's usability. Further research conducted by Philip and Wooding provided an alternative solution that assumes high zeta potentials 25 mV and relies on Rice and Whitehead's solution for lower ranges. However, this solution is presented as a piecewise function, where the functions change based on the zeta potential and the parameter, introducing infinite values for the zeta potential and discontinuities in the derived functions.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Accurate calculation of solvation energies has long fascinated researchers, but complex interactions within bulk water molecules pose significant challenges. Currently, molecular solvation energy calculations are mostly based on implicit solvent approximations in which the solvent molecules are treated as continuum dielectric media. However, the implicit solvent approach is not ideal because it lacks certain real solvation effects, such as that of the first solvation shell, etc.
View Article and Find Full Text PDFBiochemistry
January 2025
Department of Applied Chemistry, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8654, Japan.
Photosystem I (PSI) from utilizes chlorophyll (Chl) with a formyl group as its primary pigment, which is more red-shifted than chlorophyll (Chl) in PSI from . Using the cryo-electron microscopy structure and solving the linear Poisson-Boltzmann equation, here we report the redox potential () values in PSI. The (Chl) values at the paired chlorophyll site, [PP], are nearly identical to the corresponding (Chl) values in PSI, despite Chl having a 200 mV lower reduction power.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!