Molecular simulation of the accumulation of alkanes from natural gas in carbonaceous materials

Oil adsorption in shale nanopores and its effect on recoverable oil-in-place

“…During the simulation, all of the carbon atoms in graphene layers were stationary. We defined the effective slit aperture as follows: H eff = H cc − H e , where H cc is the distance in the z direction between the centers of the carbon atoms of the innermost graphene planes and H e is the size of excluded slit height, i.e., 0.27 nm (Lucena et al, 2013). In Fig.…”

“…The adsorption of alkanes on the surface of carbonaceous materials has been studied in different disciplines in recent years, including lubrication (Schmatko et al, 2005), natural gas purification (Esteves et al, 2008;Lucena et al, 2013), and crude-oil refinery (Meneses-Ruiz et al, 2014). For the first time, McGonigal et al (1990) directly imaged a two-dimensional, high-degree ordering of the alkane layer at the liquid/graphite interface using a scanning tunneling microscope (STM).…”

Study of HKUST (Copper benzene-1,3,5-tricarboxylate, Cu-BTC MOF)-1 metal organic frameworks for CH4 adsorption: An experimental Investigation with GCMC (grand canonical Monte-carlo) simulation

“…NG (Natural Gas) containing mainly methane is the most perspective energy source in forthcoming decades as a potential fuel to the low carbon energy as methane delivers roughly twice the energy of coal in terms of the amount of CO 2 released [1]. NG is generally transported from the wellhead to the processing plant and consumers through high pressure gas pipelines.…”

Molecular simulation of methane adsorption in activated carbon: the impact of pore structure and surface chemistry

“…The amount of delivered NG the pore size distribution of activated carbon as the only input, Lucena et al proposed a modelling methodology to predict bed deactivation caused by natural-gas alkanes. [14] In addition to pore size, modelling results of Chen et al implied that surface morphology of carbon pores also plays an essential role in CH 4 adsorption. [15] It is realised that the slit pore model early developed by Matranga et al and Tan et al has been commonly chosen for simulating activated carbon due to its structural simplicity and computing efficiency.…”