PRELIMINARY COMMUNICATION Computer simulation evidence for enthalpy driven dehydration of Smectite clays at elevated pressures and temperatures

摘要

Monte Carlo molecular modelling studies of smectite-water interactions at elecvated pressures and temperatures are reported. These simulations are the first to mimic conditions encoun- tered by clays in real sedimentary basing, down to a burial depth of 9Km. To achieve this, geostatic and geothermal gradients of 1.5x10~7 pa km~1 and 30 deg.C km~1 respectively are applied. The density of interlayer pore water exceeds that of the bulk, except at very low water content.