Gasification is the conversion of fuel, frequently coal, into a mixture of gases called syngas. Pollutants and the escape of CO2 can be eliminated. Syngas has many uses, both synthetic and as fuel. The process allows for the efficient use of coal without damage to the environment, but occurs at such high temperatures that the properties of the reaction mixture are very difficult to measure. We have developed a method capable of usefully predicting the structures of the complex aluminosilicate-based molten salt mixtures, called slags, common to coal gasification reactors, and to other industrial processes. A crucial feature of our method is the ability to study a wide range of temperatures and pressures, which are present in realistic systems.
