Abstract: Ranking materials for post combustion carbon capture by characterizing sorbent materials with a molecular model workflow that generates microscopic figures of merit for materials by microscopic properties; and evaluating the materials from the molecular model workflow with a process model workflow that generates macroscopic figures of merit for process steps of a carbon recovery process. The materials for applicability as a sorbent material are ranked using a combined microscopic performance and macroscopic process feasibility generator that ranks the materials according to the microscopic figures of merit for materials and the macroscopic figures of merit for the process steps.

Abstract: Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.

Abstract: Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.

Abstract: Systems and methods are provided for production of carbon nanotubes and H2 using a reaction system configuration that is suitable for large scale production. In the reaction system, a substantial portion of the heat for the reaction can be provided by using a heated gas stream. Optionally, the heated gas stream can correspond to a heated H2 gas stream. By using a heated gas stream, when the catalyst precursors for the floating catalyst-chemical vapor deposition (FC-CVD) type catalyst are added to the gas stream, the gas stream can be at a temperature of 1000° C. or more. This can reduce or minimize loss of catalyst precursor material and/or deposition of coke on sidewalls of the reactor. Additionally, a downstream portion of the reactor can include a plurality of flow channels of reduced size that are passed through a heat exchanger environment, such as a shell and tube heat exchanger.

Abstract: Systems and methods for molten media pyrolysis for the conversion of methane into hydrogen and carbon-containing particles are disclosed. The systems and methods include the introduction of seed particles into the molten media to facilitate the growth of larger, more manageable carbon-containing particles. Additionally or alternatively, the systems and methods can include increasing the residence time of carbon-containing particles within the molten media to facilitate the growth of larger carbon-containing particles.

Abstract: Systems and methods for molten media pyrolysis for the conversion of methane into hydrogen and carbon-containing particles are disclosed. The systems and methods include the introduction of seed particles into the molten media to facilitate the growth of larger, more manageable carbon-containing particles. Additionally or alternatively, the systems and methods can include increasing the residence time of carbon-containing particles within the molten media to facilitate the growth of larger carbon-containing particles.

Abstract: Systems and methods are provided for production of carbon nanotubes and H2 using a reaction system configuration that is suitable for large scale production. In the reaction system, a substantial portion of the heat for the reaction can be provided by using a heated gas stream. Optionally, the heated gas stream can correspond to a heated H2 gas stream. By using a heated gas stream, when the catalyst precursors for the floating catalyst—chemical vapor deposition (FC-CVD) type catalyst are added to the gas stream, the gas stream can be at a temperature of 1000° C. or more. This can reduce or minimize loss of catalyst precursor material and/or deposition of coke on sidewalls of the reactor. Additionally, a downstream portion of the reactor can include a plurality of flow channels of reduced size that are passed through a heat exchanger environment, such as a shell and tube heat exchanger.

Abstract: Systems and methods are provided for conversion of methane and/or other hydrocarbons to hydrogen by pyrolysis while reducing or minimizing production of carbon oxides. The conversion of hydrocarbons to hydrogen is performed in one or more pyrolysis or conversion reactors that contain a plurality of sequential fluidized beds. The fluidized beds are arranged so that the coke particles forming the fluidized bed move in a counter-current direction relative to the gas phase flow of feed (e.g., methane) and/or product (H2) in the fluidized beds. By using a plurality of sequential fluidized beds, the heat transfer and management benefits of fluidized beds can be realized while also at least partially achieving the improved reaction rates that are associated with a plug flow or moving bed reactor.

Abstract: Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.

Abstract: A multi-stage process for upgrading tars is provided. A predominantly hydrotreating stage can be applied before a cracking stage, which can be a hydrocracking or a thermal cracking stage. Alternatively, a predominantly cracking stage, which can be a hydrocracking or a thermal cracking stage, can be applied before a hydrotreating stage. Apparatus suitable for performing the method is also provided.

Abstract: An electrochemical conversion method for converting at least a portion of a first mixture comprising hydrocarbon to C2+ unsaturates by repeatedly applying an electric potential difference, V(?1), to a first electrode of an electrochemical cell during a first time interval ?1; and reducing the electric potential difference, V(?1), to a second electric potential difference, V(?2), for a second time interval ?2, wherein ?2??1. The method is beneficial, among other things, for reducing coke formation in the electrochemical production of C2+ unsaturates in an electrochemical cell. Accordingly, a method of reducing coke formation in the electrochemical conversion of such mixtures and a method for electrochemically converting carbon to C2+ unsaturates as well as an apparatus for such methods are also provided.

Abstract: Systems and methods are provided for direct methane conversion to methanol. The methods can include exposing methane to an oxidant, such as O2, in a solvent at conditions that are substantially supercritical for the solvent while having a temperature of about 310° C. or less, or about 300° C. or less, or about 290° C. or less. The solvent can correspond to an electron donor solvent that, when in a supercritical state, can complex with O2. By forming a complex with the O2, the supercritical electron donor solvent can facilitate conversion of methane to methanol at short residence times while reducing or minimizing further oxidation of the methanol to other products.

Abstract: Systems and methods for molten media pyrolysis for the conversion of methane into hydrogen and carbon-containing particles are disclosed. The systems and methods include the introduction of seed particles into the molten media to facilitate the growth of larger, more manageable carbon-containing particles. Additionally or alternatively, the systems and methods can include increasing the residence time of carbon-containing particles within the molten media to facilitate the growth of larger carbon-containing particles.

Abstract: Systems and methods for molten media pyrolysis for the conversion of methane into hydrogen and carbon-containing particles are disclosed. The systems and methods include the introduction of seed particles into the molten media to facilitate the growth of larger, more manageable carbon-containing particles. Additionally or alternatively, the systems and methods can include increasing the residence time of carbon-containing particles within the molten media to facilitate the growth of larger carbon-containing particles.

Abstract: Systems and methods are provided for solvent deasphalting of steam cracker tar. The resulting deasphalted oil produced from the steam cracker tar can then be hydroprocessed, such as hydrotreated and/or hydrocracked in a fixed bed reactor. The solvent deasphalting can correspond to a mild or trim deasphalting or can correspond to solvent deasphalting at higher solvent to oil ratios. Performing a trim deasphalting can reduce or minimize the amount of deasphalting residue that is formed as a product from the deasphalting process.

Abstract: A method is disclosed for determining a presence, type, quality and/or volume of a subsurface hydrocarbon accumulation from a sample related thereto. The method may include obtaining sample data associated with a subsurface hydrocarbon accumulation, wherein the sample data includes a noble gas signature, a clumped isotope signature and/or a ecology signature. From the signatures, relationships between the noble gas signature; the clumped isotope signature and the ecology signature are identified and stored in memory.

Abstract: Systems and methods are provided for adding a heated stream of light hydrocarbons to a fluidized coking environment to improve liquid product yield and/or reduce coke production. The light hydrocarbons can correspond to C1-C10 hydrocarbons and/or hydrogen. The light hydrocarbons can be heated so that the light hydrocarbons are exposed to an activation temperature of 535° C. to 950° C. and/or an activation temperature higher than the temperature in the coking zone by 50° C. or more for an activation time prior to entering the fluidized coking reactor and/or the coking zone in the fluidized coking environment.

Abstract: This disclosure generally relates to a methodology of effectively designing and/or discovering new materials based on microstructure, and more particularly, to designing and/or discovering new materials by combining material fundamentals and experimental data. The methodology disclosed herein provides cost-effective and time-effective solutions for material design that combine the benefits of both of the two major computational material design approaches: physics-based and data-driven computer models.

Abstract: A method is disclosed for determining for determining a presence, type, quality and/or volume of a subsurface hydrocarbon accumulation from a sample related thereto. The method may include determining a noble gas signature of a sample and at least one or more of determining a clumped isotope signature of the sample and characterizing the ecology signature of the sample. Then, the method integrates signatures to determine information about the subsurface accumulation, such as the location, fluid type and quality, and volume of a subsurface hydrocarbon accumulation.

Abstract: Systems and methods are provided for direct methane conversion to methanol. The methods can include exposing methane to an oxidant, such as O2, in a solvent at conditions that are substantially supercritical for the solvent while having a temperature of about 310° C. or less, or about 300° C. or less, or about 290° C. or less. The solvent can correspond to an electron donor solvent that, when in a supercritical state, can complex with O2. By forming a complex with the O2, the supercritical electron donor solvent can facilitate conversion of methane to methanol at short residence times while reducing or minimizing further oxidation of the methanol to other products.