Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules.

Nitric oxide (NO) and carbon monoxide (CO) are two important gasotransmitters with critical biological roles in the human body. Due to their short lifetime and dangerous side effects at high concentrations, it is essential to find safe storage and slow release methods of these two gases. Herein, we report the multi-scale simulations of two-dimensional (Zn)MOF-470 doped with antimicrobial Ag atoms to evaluate the degree of enhancement of adsorption and dynamics of NO and CO.

Tuning the Selectivity between CH and CO in Molecular Porous Materials.

A combined experimental and theoretical study of CH and CO adsorption and separation was performed in two isostructural molecular porous materials (MPMs): ([Cu(adenine)Cl]Cl) and ([Cu(adenine)(TiF)]). It was revealed that displayed higher low-pressure uptake, isosteric heat of adsorption (), and selectivity for CH than CO, whereas the opposite was observed for . While contains only one type of accessible channel, which has a greater preference toward CH, contains three distinct accessible channels, one of which is a confined region between two large channels that represents the primary binding site for both adsorbates.

Trace CO capture by an ultramicroporous physisorbent with low water affinity.

CO accumulation in confined spaces represents an increasing environmental and health problem. Trace CO capture remains an unmet challenge because human health risks can occur at 1000 parts per million (ppm), a level that challenges current generations of chemisorbents (high energy footprint and slow kinetics) and physisorbents (poor selectivity for CO, especially versus water vapor, and/or poor hydrolytic stability). Here, dynamic breakthrough gas experiments conducted upon the ultramicroporous material SIFSIX-18-Ni-β reveal trace (1000 to 10,000 ppm) CO removal from humid air.

Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal-organic framework.

Grand canonical Monte Carlo (GCMC) simulations of gas sorption were performed in Cu-TDPAH, also known as rht-MOF-9, hereafter [1], a metal-organic framework (MOF) with rht topology consisting of Cu ions coordinated to 2,5,8-tris(3,5-dicarboxyphenylamino)-1,3,4,6,7,9,9b-heptaazaphenalene (TDPAH) ligands. This MOF is notable for the presence of open-metal copper sites and high nitrogen content on the linkers. [1] Exhibits one of the highest experimental H uptakes at 77 K/1 atm within the extant rht-MOF family (ca.

Predictive models of gas sorption in a metal-organic framework with open-metal sites and small pore sizes.

Simulations of CO and H sorption were performed in UTSA-20, a metal-organic framework (MOF) having zyg topology and composed of Cu ions coordinated to 3,3',3'',5,5',5''-benzene-1,3,5-triyl-hexabenzoate (BHB) linkers. Previous experimental studies have shown that this MOF displays remarkable CO sorption properties and exhibits one of the highest gravimetric H uptakes at 77 K/1.0 atm (2.

Enhanced removal of aqueous BPA model compounds using Metalloligs.

A model compound, 4-(t-butyl)phenol, was used as a substitute for BPA (bisphenol acetone or Bisphenol A) a material used for the production of a large volume of common plastics. Unfortunately, BPA is suspected to have estrogenic properties, and there is a suspicion that even small amounts can have a deleterious effect against humans, especially female infants. The model compound has some similarities to BPA, but lacks some of the serious properties of BPA dust.

Comparison of anion removal capacities of Octolig and Cuprilig.

Mixtures of sodium salts of phosphate, arsenate, and fluoride were used in chromatography and batch experiments to compare the capacity of two immobilized ligands (IMLIGs) to remove these anions: Octolig and its copper (II)-based metallolig, Cuprilig. The focus of this study was twofold. First, to find out which material, Octolig or Cuprilig, would remove these anions most effectively; and secondly to determine the optimal capacity for removal of representative anions.

Necroinflammatory liver disease in BALB/c background, TGF-beta 1-deficient mice requires CD4+ T cells.

The etiology of autoimmune liver disease is poorly understood. BALB/c mice deficient in the immunoregulatory cytokine TGF-beta1 spontaneously develop necroinflammatory liver disease, but the immune basis for the development of this pathology has not been demonstrated. Here, we show that BALB/c-TGF-beta1(-/-) mice exhibit abnormal expansion in hepatic mononuclear cells (MNCs) compared with wild-type littermate control mice, particularly in the T cell and macrophage lineages.