Molecular Simulation and Experimental Study of CO2 Absorption in Ionic Liquid Reverse Micelle

The structure and dynamics for CO2 absorption in ionic liquid reverse micelle (ILRM) were studied using molecular simulations. The ILRM consisted of 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]) ionic liquid (IL) as the micelle core, the benzylhexadecyldimethy-lammonium ([BHD]+) chloride ([Cl]-) was the cationic surfactant, and benzene was used as the continuous solvent phase in this study. The diffusivity values of this ILRM system were also experimentally determined. Simulations indicate that there is ion exchange between the IL anion ([BF4]-) and the surfactant anion ([Cl]-). It was also found that the [bmim][BF4] IL exhibits small local density at the interface region between the IL core and the [BHD]+ surfactant cation layer, which leads to a smaller density for the [bmim][BF4] inside the reverse micelle (RM) compared with…

Impact of the NETL Supercomputer on Uncertainty Quantification of Gasifier CFD Models

The NETL Supercomputer plays a critical role in two major dimensions for our UQ applications: – Offers capacity computing environment where large number of sampling simulations, each running on many cores can be performed concurrently without substantial delays typically encountered in shared resource centers. – Offers capability computing environment where high fidelity simulations can be conducted to validate models and post‐processed locally without data movement for data mining and visualization…

Investigating Film Flow Down On An Inclined Plate

Film flow down on an inclined plate was investigated using the commercial CFD code “Ansys Fluent 14.0” installed on the NETL Supercomputer. This simulation study develops fundamental insights on the hydrodynamics of film flow over an inclined surface. Specifically, the influence of solvent properties, such as viscosity, surface tension, and flow configurations were investigated. This information may be used in the design of structure packing elements, such as one would find in solvent absorption. The computational flow domain was modeled and discretized in GAMBIT. Proper meshing…

Computational Chemistry on the NETL Supercomputer

General Capabilities of the Atomistic Scale Research NETL Supercomputer capabilities represent an immense progress and support for development of atomistic scale computational research performed at NETL. These facilities allowed the use of state of the art computational techniques to predict with high accuracy the chemical and physical processes that govern the end-use properties of energy technologies, to accelerate the discovery of new materials and chemical processes and to enhance the performances of the current energy technologies….

Carbon Capture Using Ionic Liquids

Carbon capture is very challenging and developing suitable materials for CO2 capture at certain conditions (such as post-combustion carbon capture and pre-combustion carbon capture) is the key to efficiently capture CO2. Ionic liquids (ILs) are being investigated for carbon capture due to their unique properties, such as high solvating capacity for polar and nonpolar compounds, tunability, low vapor pressure, wide liquid temperature range, high thermal stability, non-flammability, and etc. We rely heavily on NETL super-computers to investigate ILs for CO2 capture by using the simulation tools including atomistic molecular dynamics, atomistic Monte….

High-performance High-Entropy Alloys

High-performance high-entropy alloys (HEAs) have great potential in replacing existing materials in harsh environment owing to their enhanced thermodynamic stability and reduced atomic diffusion resulting from the unusually large configurational entropy in the solid solution structure. HEAs typically contain 5 or more principal elements in equal molar ratio, and HEAs in simple face-centered cubic (FCC), body-centered cubic (BCC) and hexagonal-close packed (HCP) structures have been reported. Literature has shown that HEAs are superior to existing materials such as composites, ceramics, metallic alloys and bulk metallic glasses in the yield….