Search

The controllability of mining is a key factor affecting the commercial application of methane hydrates, and the addition of chemical additives can significantly accelerate the mining process. However, the effect of additive concentration on hydrate decomposition is not yet well understood. In this study, we systematically investigate the effect of ethanol concentration on the decomposition of methane hydrate under varying thermodynamic conditions using molecular dynamics (MD) simulations. To quantitatively characterize the decomposition process and mechanism of methane hydrates, the combination of angular order parameter (AOP), radial distribution function (RDF), mean square displacement (MSD), diffusion coefficients and system energy was for the first time used. The results showed that the addition of ethanol contributed to the formation of methane bubbles and accelerated the decomposition of hydrates. The mass transfer effect of ethanol molecules and the reconstruction of the hydrogen bond network of water molecules determined the stability of hydrates. From 0 to 40 mol% ethanol concentration, the hydrate decomposition increased with increasing the concentration of ethanol. Both increasing the temperature and decreasing the pressure are beneficial to the decomposition of the hydrate system. These results provide the selection of optimal ethanol concentration for the decomposition of methane hydrate and reveal its decomposition mechanism, and shed important light for the controllable production of gas hydrates., ChemE/Advanced Soft Matter

Increasing helium (He) demand in fundamental research, medical, and industrial processes necessitates efficient He purification from natural gas. However, most theoretically available membranes focus on the separation of two or three kinds of gas molecules with He and the underlying separation mechanism is not yet well understood. Using molecular dynamic (MD) and first-principle density function theory (DFT) simulations, we systematically demonstrated a novel porous carbon nitride membrane (g-C9N7) with superior performance for He separation from natural gas. The structure of g-C9N7 monolayer was optimized first, and the calculated cohesive energy confirmed its structural stability. Increasing temperature from 200 to 500 K, the g-C9N7 membrane revealed high He permeability, as high as 1.48 × 107 GPU (gas permeation unit, 1 GPU = 3.35 × 10−10 mol∙s−1∙Pa−1∙m−2) at 298 K, and also exhibited high selectivity for He over other gases (Ar, N2, CO2, CH4, and H2S). Then, the selectivity of He over Ne was found to decrease with increasing the total number of He and Ne molecules, and to increase with increasing He to Ne ratio. More interestingly, a tunable He separation performance can be achieved by introducing strain during membrane separation. Under the condition of 7.5% compressive strain, the g-C9N7 membrane reached the highest He over Ne selectivity of 9.41 × 102. It can be attributed to the low energy barrier for He, but increased energy barrier for other gases passing through the membrane, which was subject to a compressive strain. These results offer important insights into He purification using g-C9N7 membrane and opened a promising avenue for the screening of industrial grade gas separation with strain engineering.

Fossil fuel resources are invaluable to economic growth and social development. Understanding the formation and distribution of fossil fuel resources is critical for the search and exploration of them. Until now, the vertical distribution depth of fossil fuel resources has not been confirmed due to different understandings of their origins and the substantial variation in reservoir depths from basin to basin. Geological and geochemical data of 13 634 source rock samples from 1286 exploration wells in six representative petroliferous basins were examined to identify the maximum burial depth of active source rocks in each basin, which is referred to in this study as the active source rock depth limit (ASDL). Beyond the ASDL, source rocks no longer generate or expel hydrocarbons and become inactive. Therefore, the ASDL also sets the maximum depth for fossil fuel resources. The ASDLs of basins around the world are found to range from 3000 to 16 000 m, while the thermal maturities (Ro) of source rocks at the ASDLs are almost the same, with Ro ≈ 3:5±0:5 %. The Ro of 3.5% can be regarded as a general criterion to identify ASDLs. High heat flow and more oil-prone kerogen are associated with shallow ASDLs. In addition, tectonic uplift of source rocks can significantly affect ASDLs; 21.6 billion tons of reserves in six representative basins in China and 52 926 documented oil and gas reservoirs in 1186 basins around the world are all located above ASDLs, demonstrating the universal presence of ASDLs in petroliferous basins and their control on the vertical distribution of fossil fuel resources. The data used in this study are deposited in the repository of the PANGAEA database at: https://doi.org/10.1594/PANGAEA.900865 (Pang et al., 2019)., Applied Geology