Water metal-organic structures

In the next section a brief layout of simulation methods will be given. Then, some basic properties of the models used in computer simulations of electrochemical interfaces on the molecular level will be discussed. In the following three large sections, the vast body of simulation results will be reviewed structure and dynamics of the water/metal interface, structure and dynamics of the electrolyte solution/metal interface, and microscopic models for electrode reactions will be analyzed on the basis of examples taken mostly from my own work. A brief account of work on the adsorption of organic molecules at interfaces and of liquid/liquid interfaces complements the material. In the final section, a brief summary together with perspectives on future work will be given. 

Water stability is a major challenge that has to be overcome before metal organic framework can be used in removing carbon dioxide from flue gas. The core structure of MOF reacts with water vapor content in the flue gas leading to severe distortion of the structure and even failure. As a consequence, the physical structure of MOF is changed, e.g., reduction of porosity and surface area, etc. that decreases the capacity and selectivity for C02. Complete dehydration of flue gas increases the cost of separation. It is therefore essential for MOFs to exhibit stability in the presence of water up to certain extent [91]. 

The THECOMAC database contains the stability constant, enthalpy, and entropy values for the complexations of the alkaline and alkaline earth metal cations with cyclic polyethers in water and organic solvents, and includes more than 3,500 records. Each record contains 22 textual and digital fields and 2D chemical structures of ligands. The database includes thermodynamic values for 330 cyclic polyethers containing oxygen coordination centers only.41... 

The synthesis of titanium silicates by basic and acidic hydrolysis in an organic-water media were carried out at 80-150 C in an autoclave with stirring (150-200 rpm) at autogenic pressure (2.5-4.5 at.). As silicon sources tetraethoxysilane and silicic acid have been used. As metal sources the metal-organic compounds alcoholates, stearates, acetylacetonates, acetates or mineral salts have been used. Hexamethylenetetramine, N,N-dimethylocteIamine, monoethanolamine were used as the structure-directing agents. 

---