Chemical binding

About: Chemical binding is a research topic. Over the lifetime, 1822 publications have been published within this topic receiving 52516 citations.

``Smoothed Potential'' Theory of Chemical Binding

Abstract: A simple model, similar to the ``free electron'' theory of metals and conjugated systems, is shown to yield good values for the energies of most single covalent bonds. The model can be extended to multiple bonds and charged species, but not in its present form to excited states and unstable species. It can be correlated with the free electron theory of metals.The significance of the success of this and other simple models in predicting bond energies is discussed.

Suppressing Antibacterial Resistance: Chemical Binding of Monolayer Quaternary Ammonium Salts to Polymethyl Methacrylate in an Aqueous Solution and its Clinical Efficacy.

Abstract: Antibacterial resistance (ABR) poses an enormous threat to human health. ABR mainly develops due to bacteria being constantly exposed to diluted levels of disinfectants. Here, we propose a method for suppressing ABR through the chemical binding of disinfectants to polymethyl methacrylate (PMMA) device surfaces in solutions of 5%, 10%, and 20% disinfectant concentrations. PMMA discs were fabricated from a commercial orthodontic acrylic resin system (Ortho-Jet) and quaternary ammonium salts (QAS), 3-(trimethoxysilyl)-propyldimethyloctadecyl ammonium chloride (42% in methanol), were used as the disinfectant. The PMMA surfaces were activated in 3 M sulfuric acid at 80 °C for 5 h for the esterification of hydrolyzed QAS to PMMA. Fourier transform infrared difference spectra confirmed that the carboxy-terminated PMMA was chemically bound to the QAS. In vitro cell viability tests using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide assays revealed that 5%QAS-c-PMMA was more biocompatible than 10%QAS-c-PMMA and 20%QAS-c-PMMA. The results of antibacterial tests and clinical trials demonstrated the excellent antibacterial power of 5%QAS-c-PMMA. This method is the first solution-based approach to successfully avoid disinfectant leakage and subsequent ABR, as revealed by mass spectrometry studies of the solution obtained by agitating the disinfectant-bound PMMA for 28 days.

Chloride permeability and chloride binding capacity of nano-modified concrete

Abstract: Chloride permeability and chloride binding capacity are two important factors for assessment of the rebar corrosion risk in reinforced concrete structures . In this work, the chloride permeability and chloride binding capacity of concrete modified with nano-SiO 2 (NS), nano-CaCO3 (NC), multi-walled carbon nanotubes (CNT) were evaluated. The results demonstrate that incorporation of nanomaterials significantly decreases the chloride diffusion coefficients by refining the pore structure and reducing the pore volume. The experimental data strongly suggest the existence of a percolation threshold (critical porosity), below which the chloride permeability decreases dramatically. Addition of NS compromises the chloride binding capacity due to decreased pH value of pore solution , which results in dissolution of Friedel's salt. XRD suggests that adding NC restrains the formation of AFm phase, which is mainly responsible for the chemical binding. TG/DTG analyses confirm that adding CNT facilitates the formation of more amount of hydrates, thus enhancing the chloride binding. Addition of NS and NC leads to a decreased amount of Friedel's salt and thereby weakens the chemical binding.

Numerical framework for the modeling of electrokinetic flows

Abstract: This paper presents a numerical framework for design-based analyses of electrokinetic flow in interconnects. Electrokinetic effects, which can be broadly divided into electrophoresis and electroosmosis, are of importance in providing a transport mechanism in microfluidic devices for both pumping and separation. Models for the electrokinetic effects can be derived and coupled to the fluid dynamic equations through appropriate source terms. In the design of practical microdevices, however, accurate coupling of the electrokinetic effects requires the knowledge of several material and physical parameters, such as the diffusivity and the mobility of the solute in the solvent. Additionally wall-based effects such as chemical binding sites might exist that affect the flow patterns. In this paper, we address some of these issues by describing a synergistic numerical/experimental process to extract the parameters required. Experiments were conducted to provide the numerical simulations with a mechanism to extract these parameters based on quantitative comparisons with each other. These parameters were then applied in predicting further experiments to validate the process. As part of this research, we have created NetFlow, a tool for micro-fluid analyses. The tool can be validated and applied in existing technologies by first creating test structures to extract representations of the physical phenomena in the device, and then applying them in the design analyses to predict correct behavior.