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  1. null (Ed.)
    CO 2 -based enhanced oil recovery is widely practiced. The current understanding of its mechanisms largely focuses on bulk phenomena such as achieving miscibility or reducing oil density and viscosity. Using molecular dynamics simulations, we show that CO 2 adsorption on calcite surfaces impedes decane transport at moderate adsorption density but enhances decane transport when CO 2 adsorption approaches surface saturation. These effects change the decane permeability through 8 nm-wide pores by up to 30% and become negligible only in pores wider than several tens of nanometers. The strongly nonlinear, non-monotonic dependence of decane permeability on CO 2 adsorption is traced to CO 2 's modulation of interfacial structure of long-chain hydrocarbons, and thus the slippage between interfacial hydrocarbon layers and between interfacial CO 2 and hydrocarbon layers. These results highlight a new and critical role of CO 2 -induced interfacial effects in influencing oil recovery from unconventional reservoirs, whose porosity is dominated by nanopores. 
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  2. In nanoporous rocks, potential size/mobility exclusion and fluid-rock interactions in nano-sized pores and pore throats may turn the rock into a semi-permeable membrane, blocking or hindering the passage of certain molecules while allowing other molecules to pass freely. In this work, we conducted several experiments to investigate whether Niobrara samples possess such sieving properties on hydrocarbon molecules. Molecular dynamics simulation of hydrocarbon adsorption was performed to help understand the trends observed in the experiments. The procedure of the experiments includes pumping of liquid binary hydrocarbon mixtures (C10, C17) of known compositions into Niobrara samples, collecting of the effluents from the samples, and analysis of the compositions of the effluents. A specialized experimental setup that uses an in-line filter as a mini-core holder was built for this investigation. Niobrara samples were cored and machined into 0.5-inch diameter and 0.7-inch length mini-cores. Hydrocarbon mixtures were injected into the mini-cores and effluents were collected periodically and analyzed using gas chromatography. To understand the potential effects of hydrocarbon-rock interactions on their transport, molecular dynamics simulations were performed to clarify the adsorption of C10 and C17 molecules on calcite surfaces using all-atom models. Experimental results show that the heavier component (C17) in the injected fluid was noticeably hindered. After the start of the experiment, the fraction of the lighter component (C10) in the produced fluid gradually increased and eventually reached levels that fluctuated within a range above the fraction of C10 in the original fluid; besides, the fraction of C17 increased in the fluid upstream of the sample. Both observations indicate the presence of membrane properties of the sample to this hydrocarbon mixture. Simulation results suggest that, for a calcite surface in equilibrium with a binary mixture of C10 and C17, more C17 molecules adsorb on the carbonate surface than the C10 molecules, providing a mechanism that directly supports the experimental observations. Some experimental observations suggest that size/mobility exclusion should also exist. This experimental study is the first evidence that nanoporous reservoir rocks may possess membrane properties that can filter hydrocarbon molecules. Component separation due to membrane properties has not been considered in any reservoir simulation models. The consequence of this effect and its dependence on the mixture and environmental conditions (surface, pressure, temperature) are worthy of further investigations. 
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  3. The imbibition of liquids into nanopores plays a critical role in numerous applications, and most prior studies focused on imbibition due to capillary flows. Here we report molecular simulations of the imbibition of water into single mica nanopores filled with pressurized gas. We show that, while capillary flow is suppressed by the high gas pressure, water is imbibed into the nanopore through surface hydration in the form of monolayer liquid films. As the imbibition front moves, the water film behind it gradually densifies. Interestingly, the propagation of the imbibition front follows a simple diffusive scaling law. The effective diffusion coefficient of the imbibition front, however, is more than ten times larger than the diffusion coefficient of the water molecules in the water film adsorbed on the pore walls. We clarify the mechanism for the rapid water imbibition observed here. 
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