Nanopore-Level Wood-Water Interactions—A Molecular Simulation Study

The nanoscale wood-water interaction strength, accessible sorption sites, and cell wall pore sizes are important factors that drive water sorption and the hysteresis phenomenon in wood. In this work, these factors were quantitatively studied using molecular simulations based on a cell wall pore model, previously developed by the authors. Specifically, the wall-water interaction strength, the sorption sites network including their number, interaction range, strength, and spatial distributions were set at a series of theoretical values as simulation input parameters. The results revealed that most of the investigated parameters significantly affected both sorption isotherms and hysteresis. Water monolayers and clusters were observed on the simulated pore surface when the wood-water interaction and sorption site strength were set at unrealistically high values. Furthermore, multiple linear regression models suggested that wood-water interaction and sorption site parameters were coupled in determining sorption isotherms, but not in determining hysteresis.

Zn sorption on Ca-illite and Ca-smectite: experiment and modelling

To predict Zn behaviour in soil, the retention properties of clay minerals plays a relevant role. In a continental environment, Ca is the main cation in solution. Soil reactivity may be reduced to sorption properties of Zn and Ca on illite and smectite, the major clay minerals in soil. With this assumption, a multi-site ion exchanger model has successfully been applied to the Zn sorption on Ca-illite and Ca-smectite. New batch experiments performed in this study enabled to collect sorption data for Zn on Ca-illite by concentration and pH isotherms. Zn sorption reversibility was then verified. These sorption data were modelled successfully with a multi-site ion exchanger (MSIE) formalism by using four sorption site types. Zn sorption isotherms on smectite were retrieved from literature and interpreted following the MSIE formalism. The obtained selectivity coefficients may be thereafter put into ion exchange models to describe the Zn sorption in natural environments.

A critical review of the multilayer sorption models and comparison with the sorption site occupancy (SSO) model for wood moisture sorption isotherm analysis

The wood moisture sorption (WMS) isotherm is generally considered to contain information on the water-cell wall interaction and the abundance of water sorption sites (SSs) in wood. The Hailwood-Horrobin (HH) model – as an example of the multilayer surface sorption models – is discussed for its suitability to analyze experimental WMS isotherms, to elaborate the fundamental sorption parameters. Based on multiple independent experimental and theoretical arguments, it was concluded that the basics of the surface multilayer-sorption models do not apply to wood. This is clearly illustrated by applying the analysis to the temperature-dependence of WMS isotherms, to the comparison of adsorption vs. desorption isotherms and to the quantification of SSs in wood. A sorption site occupancy (SSO) model is presented as an alternative for the HH model. It provides a comprehensive, thermodynamically consistent and quantitative basis for the analysis of WMS isotherms. The predicted SS densities are realistic and can be used to quantify sorption hysteresis and cell wall relaxation.

Adsorption structure of dimethyl ether on silicalite-1 zeolite determined using single-crystal X-ray diffraction

The adsorption structures of dimethyl ether (DME) on silicalite-1 zeolite (MFI-type) are determined using single-crystal X-ray diffraction. The structure of low-loaded DME-silicalite-1 indicates that all DME molecules are located in the sinusoidal channel, which is the most stable sorption site based on the van der Waals interaction between DME and the framework. The configuration of guest molecules (linear or bent) plays an important role in determining where the stable sorption site is in the pore system of MFI-type zeolites. Bent molecules favor the sinusoidal channel, while linear molecules favor the straight channel. The contribution of DME–DME interactions is considerable in the high-loaded DME-silicalite-1 structure.

CHARACTERIZATION OF SORBENT PRODUCED THROUGH IMMOBILIZATION OF HUMIC ACID ON CHITOSAN USING GLUTARALDEHYDE AS CROSS-LINKING AGENT AND Pb(II) ION AS ACTIVE SITE PROTECTOR

Sorbent produced through immobilization of humic acid (HA) on chitosan using glutaraldehyde as cross-linking agent and Pb(II) ions as active site protector has been characterized. Active sorption site of HA was protected by reacting HA with Pb(II) ion, and the protected-HA was then activated by glutaraldehyde, crosslinked onto chitosan, and deprotected by 0.1 M disodium ethylenediamine tetra-acetic acid (Na2EDTA). The protected-crosslinking method enhanced the content of immobilized-HA and its chemical stability. Based on the FTIR spectra, crosslinking of HA on chitosan probably occurred through a chemical reaction. The sorption capacity of sorbent still remains unchanged after the second regeneration, but some of HA start to be soluble. The latter shows that cross-linking reaction between HA and chitosan is through formation an unstable product. The effectiveness of sorbent regeneration can also be identified by the XRD pattern.

On some physical properties of six aspen clones

Basic physical properties including density, permeability, water sorption characteristics and diffusion coefficients in desorption were measured with specimens taken from for six aspen clone trees harvested in northeastern British Columbia. Results showed that there are significant differences among the clones in their specific permeability and somewhat in the heat of wetting, but very little was found among density, diffusion coefficients and desorption isotherms. These results indicate that the porous structure could be variable among clones whereas the sorption site distribution and availability might not.