Classical Density Functional Theory Software for mesoscopic modeling of equilibrium and transport phenomena
The software is based on classical Density Functional Theory (cDFT) and apart from traditional contributions to the free energy and chemical potential (excluded volume, Coulomb and ion-correlation) it includes contributions from ion-solvent interactions and ion non-electrostatic interactions with an array of interaction centers. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is implemented, which reduces computational complexity from O(N2) to O(NlogN), where N is the number of grid points. Integrals involving the Dirac delta function are evaluated directly by coordinate transformation, which yields more accurate results compared to applying numerical quadrature to an approximated delta function. cDFT is coupled to Poisson-Nernst-Planck (PNP) drift diffusion formalism expanding software capabilities to the class of problems involving ion transport in confined environment. We have developed efficient numerical algorithms for solving 3D steady- state PNP equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by a finite difference scheme and solved iteratively using the Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Then, the algebraic multigrid method is applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations.
Methods for sulfate removal in liquid-phase catalytic hydrothermal gasification of biomass
Processing of wet biomass feedstock by liquid-phase catalytic hydrothermal gasification must address catalyst fouling and poisoning. One solution can involve heating the wet biomass with a heating unit to a pre-treatment temperature sufficient for organic constituents in the feedstock to decompose, for precipitates of inorganic wastes to form, for preheating the wet feedstock in preparation for subsequent removal of soluble sulfate contaminants, or combinations thereof. Processing further includes reacting the soluble sulfate contaminants with cations present in the feedstock material to yield a sulfate-containing precipitate and separating the inorganic precipitates and/or the sulfate-containing precipitates out of the wet feedstock. Having removed much of the inorganic wastes and the sulfate contaminants that can cause poisoning and fouling, the wet biomass feedstock can be exposed to the heterogeneous catalyst for gasification.
VACUUM CHAMBER FOR ION MANIPULATION DEVICE
A method of designing the vacuum chamber for multiple-layer ion mobility cyclotron devices at the elevated pressure includes an airtight chamber body with end members for ports including the interfaces to the ion source, the noble gas inlet and outlet, the electrical feedthroughs, and a mass analyzer. The chamber has a pair of openings for end members which can be a blank cover or another chamber body to extend the layers of the cyclotron devices. The chambers are arranged to be stackable using bolts and brackets around the chamber to maintain stable structure. The bolts also press and tighten the sealing members which are disposed along the joint surfaces.
BuildingSync Library for Ruby on Rails Web Application Development Framework
BuildingSyncRails is a library for the Ruby on Rails [1] web application development framework that leverages the Isomorphic library for the Ruby programming language (IPID Submission #11610) in order to provide BuildingSync [2] XML capabilities to Ruby on Rails applications. BuildingSyncRails provides the following capabilities: Capability to download the most recent version of the BuildingSync XML schema document from GitHub and to automatically convert said document into Ruby code. Toolkit for constructing and manipulating Ruby objects that represent BuildingSync XML elements. BuildingSyncRails builds upon the capabilities of the Isomorphic library for the Ruby programming language; specializing the generic capabilities of the Isomorphic library for BuildingSync specifically, e.g., by providing a library of BuildingSync-friendly methods to simplify the construction of BuildingSync XML documents. References: https://rubyonrails.org https://buildingsync.net
Method and device for ion mobility separations
Methods and devices for ion separations or manipulations in gas phase are disclosed. The device includes a single non-planar surface. Arrays of electrodes are coupled to the surface. A combination of RF and DC voltages are applied to the arrays of electrodes to create confining and driving fields that move ions through the device. The DC voltages are static DC voltages or time-dependent DC potentials or waveforms.
Federation of UML models for cyber physical use cases - OPEN SOURCE
The project developed a novel method to improve electric power system monitoring and control software application interoperability. This method employs the concept of federation, which is defined as the use of existing models that represent aspects of a system in specific domains (such as physical and cyber security domains) and building interfaces to link all of domain models. Federation seeks to build on existing bodies of work. Some examples include the Common Information Models (CIM) maintained by the International Electrotechnical Commission Technical Committee 57 (IEC TC 57) for the electric power industry. Another relevant model is the CIM maintained by the Distributed Management Task Force (DMTF); this CIM defines a representation of the managed elements in an Information Technology (IT) environment. The power system is an example of a cyber-physical system, where the cyber systems, consisting of computing infrastructure such as networks and devices, play a critical role in the operation of the underlying physical electricity delivery system. Measurements from remote field devices are relayed to control centers through computer networks, and the data is processed to determine suitable control actions. Control decisions are then relayed back to field devices. It has been observed that threat actors may be able to successfully compromise this cyber layer in order to impact power system operation. Therefore, future control center applications must be wary of potentially compromised measurements coming from field devices. In order to ensure the integrity of the field measurements, these applications could make use of compromise indicators from alternate sources of information such as cyber security. Thus, modern control applications may require access to data from sources that are not defined in the local information model. In such cases, software application interfaces will require integration of data objects from cross-domain data models. When incorporating or federating different domains, it is important to have subject matter experts work together, recognizing that not everyone has the same knowledge, responsibilities, focus, or skill set.
Hooked Differential Mobility Spectrometry Apparatus and Method Therefore
The invention discloses a method and device for improved interfacing of Differential Mobility Spectrometers (DMS) and, in particular, Field Asymmetric waveform Ion Mobility Spectrometers (FAIMS) to subsequent instrument stages. Those stages may include mass spectrometry (MS), ion mobility spectrometry (IMS), and their combination (IMS/MS) to which FAIMS has been coupled in the prior art, but not limited thereto. The invention has been reduced to practice and is particularly intended for coupling FAIMS devices of planar geometry well-known in the art, where an overall sensitivity gain due to improved efficiency of ion transmission to a following MS or IMS stage has been demonstrated. The invention is primarily designed for coupling to subsequent slit aperture and particularly slit aperture/ion funnel interfaces, but may also be used in conjunction with other MS interfaces and/or with apertures of rectangular, circular, and other geometries. In another aspect, the present disclosure allows a more compact design and convenient operation of FAIMS/MS and FAIMS/IMS systems.
Biological Performance Assessment (BioPA) Toolset version 3
The Biological Performance Assessment (BioPA) version 3, uses computational fluid dynamics (CFD) and particle trajectory simulations of the hydro-turbine to quantify the exposure of passing fish to a set of known injury mechanisms. By appropriate sampling of the fluid domain, the BioPA assigns exposure probabilities to each mechanism. The exposure probabilities are combined with dose- response data from laboratory stress studies of fish to produce a set of biological BioPA Scores. These metrics provide an objective measure that can be used to compare competing turbines or to refine a new design. A key innovation of the BioPA is incorporation of the concept that the specific route taken by a fish through the turbine domain is a significant factor in the magnitude of stresses that it experiences. Because the turbine environment is very heterogeneous, a fish passing along one route, say, close to the runner hub, may experience quite different conditions than one passing by another, say, near the tip of a blade. The turbine designer will realize the greatest benefits by improving the passage conditions for those routes where more fish tend to pass, rather than focusing on those where the probability of passage is very low. The BioPA version 3 toolset uses CFD software that is already employed by turbine manufacturers. The risk assessment portion runs using Microsoft Excel macros together with laboratory dose-response relationships for different fish species. Most tasks are automated with scripts for efficiency and consistency. The application consists of two components:1. CFD simulation to compute hydraulic variables and particle trajectories2. Scoring Application. A Microsoft Excel application that computes BioPA scores based on statistics from particle trajectories and dose-response relationships.
Grid Optimization (GO) Competition Platform (ARPA-E iEdison No. 0685901-20-0007)
A software for a multi-challenge power-flow grid optimization competition was developed. The platform brings together high performance computing clusters, webservers, databases, competition datasets, schedulers, evaluation codes, and a multitude of language compilers and optimization solvers to host the competition. The original video announcing the competition, from former Secretary Perry, at: https://www.youtube.com/watch?v=hZwX3P9vS8M More information at the following link, which includes the ranking of the teams (overall) and a video by U.S. Energy Secretary Dan Brouillette. https://arpa-e.energy.gov/?q=news-item/department-energy-announces-grid-optimization-competition-challenge-1-winners
Model and Software for real-time, on-line process monitoring
This invention includes models and software for real-time Raman spectral analysis of sample streams in traditional flow and static solution cells and microfluidic devices. It utilizes a database/training set and associated data treatment (developed and described under a separate disclosure) to identify and quantify species of interest, including UO22+, nitric acid, and total nitrate. This model and software is dependent on an associated database of spectra and its associated data treatment. The model produced uses COTS software in a Matlab environment (The MathWorks, Inc) using the PLS_Toolbox (Eigenvector Research Inc.). The associated database and training set is further treated for preparing the data for model construction. The unique property of the data treatment is choice of algorithm applied to the database/training set used for model construction. Examples of data treatment and algorithm choice for model development include 1) choice of non-linear vs linear modeling to deal with non-linear behavior; 2) use of archetypal binning of data to accommodate various concentration ranges.