Physicochemical characteristics of three-phase products of low-rank coal by hydrothermal carbonization: experimental research and quantum chemical calculation

Abstract

In this paper, the distribution characteristics of gas, liquid, and solid products of low-rank coal by hydrothermal carbonization (HTC) at different temperatures are studied. Advanced testing methods are used to explore changing rules of physicochemical characteristics. Reaction properties of different regions are explained based on the mechanism of quantum chemistry. Experimental results showed that as the temperature increases, the volatile content decreases, the fixed carbon content increases, and impurities are removed in the form of gas or ions. The coal aliphatic properties are reduced, whereas the aromatization degree is significantly enhanced. Meanwhile, the specific surface area after upgrading is reduced, but the average pore diameter is increased, and the pore structure density is enhanced. The content of carbon-containing groups increases but that of carbon-oxygen groups decreases, which corresponds to the O/C ratio. Theoretical calculation results demonstrate that the more negative and positive areas of the surface electrostatic potential (ESP), the smaller distribution proportion. The ESP value in the vicinity of oxygen-containing group is relatively negative, indicating that it is more reactive, which is a good proof of the experiment's conclusions. In summary, low-rank coal obtained after HTC meets the blast furnace injection requirements and can be used for injection.