© 2015 Elsevier B.V. Temporal-spatial distributions of geochemical data in geoinformatics are very important for mineral exploration in the upper crust of the Earth and for the treatment of geoenvironmental issues such as CO2 sequestration in geological formations. To understand ore-forming processes associated with mineral exploration, it is necessary to acquire geochemical information regarding orebody formation and mineralization in hydrothermal systems within the upper crust of the Earth in the past. On the contrary, to generate a safe design for CO2 sequestration in a geological formation, it is necessary to predict the composition of geochemical environment after CO2 sequestration and test such predictions through acquiring geochemical information in the future, so that the safety and feasibility of the design can be adequately assessed. The computational simulation approach is used, in this paper, to facilitate and guide these acquisition procedures. To demonstrate the feasibility and usefulness of the computational simulation approach in this aspect, a simplified ore-forming system associated with the Australian Broken Hill Pb and Zn mine, which belongs to a natural system, and a fluid-rock reaction system involving CO2 sequestration in a geological formation, which belongs to a man-made system, are considered to model geochemical information. The related computational simulation results demonstrate that the computational simulation method is not only applicable for simulating the ore-forming processes in hydrothermal systems within the upper crust of the Earth, but also useful for acquiring both the ancient geochemical information associated with ore-forming systems and the future geochemical information associated with geoenvironmental systems.