SEARCH · Engineering Papers

Results for “partitioned methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41

All sources NASA NTRS DOE OSTI

NASA NTRS1990

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Schwenke, David W.↗

DOE OSTI2020

Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba 2 ZnP 2

The novel Zintl phase dibarium zinc diphosphide (Ba 2 ZnP 2 ) was synthesized for the first time. This was accomplished using the Pb flux technique, which allowed for the growth of crystals of adequate size for structural determination via single-crystal X-ray diffraction methods. The Ba 2 ZnP 2 compound was determined to crystallize in a body-centered orthorhombic space group, Ibam (No. 72). Formally, this crystallographic arrangement belongs to the K 2 SiP 2 structure type. Therefore, the structure can be best described as infinite [ZnP 2 ] 4– polyanionic chains with divalent Ba 2+ cations located between the chains. All valence electrons are partitioned, which conforms to the Zintl–Klemm concept and suggests that Ba 2 ZnP 2 is a valence-precise composition. In conclusion, the electronic band structure of this new compound, computed with the aid of the TB–LMTO–ASA code, shows that Ba 2 ZnP 2 is an intrinsic semiconductor with a band gap of ca 0.6 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Uncertainty quantification for nuclear forensics with population analyses

Although neural networks offer cutting-edge predictive power, their deployment in high-consequence nuclear forensic applications is limited, partly because of their black-box nature. Incorporating robust uncertainty quantification methods into the predictive frameworks of neural networks is progress towards their future deployment in such scenarios. This work integrates uncertainty quantification into neural networks for nuclear reactor core-average burnup estimation from simulated environmental samples. We test two regimes (homogeneous and heterogeneous events) on DeepSets and Set Transformer architectures, we find both quantify predictive uncertainty effectively, but Set Transformer excels in partitioning latent events, offering superior predictive power and more informative uncertainty estimates.

Hatton, Conner [ORNL] (ORCID:0009000804970959)↗

DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗

DOE OSTI2024

Capturing the Relative‐Humidity‐Sensitive Gas–Particle Partitioning of Organic Aerosols in a 2D Volatility Basis Set

Abstract Aerosol water affects the physicochemical properties and mass concentration of organic aerosols (OA), but it is typically omitted by air quality, weather, and climate models. We compare two classes of simplified models to estimate the OA water uptake and gas–particle partitioning of organic compounds. One class uses a single‐hygroscopicity‐parameter (κ) approach while the other is based on the reduced‐complexity Binary Activity Thermodynamics (BAT) model. We show that a BAT‐based two‐dimensional volatility basis set (VBS) model always predicts a higher OA mass concentration at elevated relative humidity (RH), for example, ∼16% at 80% RH, than any variation of theκ‐based method considered—even when BAT‐VBS predicts a lower water uptake. The main reason being that the BAT‐VBS model captures variations in effective saturation mass concentration of organics (C*) with RH, a feature that other VBS methods lack. The BAT‐VBS framework offers an efficient, RH‐sensitive treatment for reduced‐complexity OA modeling.

Geology↗

NASA NTRS1977

Trace element geochemistry and the early lunar differentiation

The results are considered of experiments in which thermal neutron activation analysis was used to measure the halogens, U, Te, Ru, Os, and Hg in lunar samples. A calorimetric method was used for P2O5. Three Apollo 17 basalts, one Apollo 11 basalt, and one Apollo 15 basalt were used for the Ru-Os study. Os and Ru were measured in seven samples of breccia 14305 in a series of experiments to check an apparent anomaly in the isotopic composition of the Hg which it contains. A lunar model for Ru-Os partition is discussed. It is suggested that Ru and Os were partitioned and fractionated in the original differentiation of the lunar surface ocean. Fractionation among near-surface materials was less than a factor of 2 according to the lithic breccia data. Fractionations among basaltic sources were very large, exceeding 100, and primarily due to Ru. A clue to Ru and Os distributions at the depths from which mare basalts were derived may be provided by the relative ages of the basalts. These are interpreted as being related to partial melting in response to temperature increases at depth with time.

Jovanovic, S.↗

NASA NTRS1998

Stable Inversion for Nonlinear Nonminimum-Phase Time Varying Systems

In this paper, we extend stable inversion to nonlinear time-varying systems and study computational issues; the technique is applicable to minimum-phase as well as nonminimum-phase systems. The inversion technique is new, even in the linear time-varying case, and relies on partitioning (the dichotomic split of) the linearized system dynamics into time-varying, stable, and unstable, submanifolds. This dichotomic split is used to build time-varying filters which are, in turn, the basis of a contraction used to find a bounded inverse input-state trajectory. Finding the inverse input-state trajectory allows the development or exact-output tracking controllers. The method is local to the time-varying trajectory and requires that the internal dynamics vary slowly; however, the method represents a significant advance relative to presently available tracking controllers. Present techniques are restricted to time-invariant nonlinear systems and, in the general case, track only asymptotically.

Devasia, S.↗

NASA NTRS1989

Woven-grid sealed quasi-bipolar lead-acid battery construction and fabricating method

A quasi-bipolar lead-acid battery construction includes a plurality of bipolar cells disposed in side-by-side relation to form a stack, and a pair of monoplanar plates at opposite ends of the stack, the cell stack and monopolar plates being contained within a housing of the battery. Each bipolar cell is loaded with an electrolyte and composed of a bipolar electrode plate and a pair of separator plates disposed on opposite sides of the electrode plate and peripherally sealed thereto. Each bipolar electrode plate is composed of a partition sheet and two bipolar electrode elements folded into a hairpin configuration and applied over opposite edges of the partition sheet so as to cover the opposite surfaces of the opposite halves thereof. Each bipolar electrode element is comprised of a woven grid with a hot-melt strip applied to a central longitudinal region of the grid along which the grid is folded into the hairpin configuration, and layers of negative and positive active material pastes applied to opposite halves of the grid on opposite sides of the central hot-melt strip. The grid is made up of strands of conductive and non-conductive yarns composing the respective transverse and longitudinal weaves of the grid. The conductive yarn has a multi-stranded glass core surrounded and covered by a lead sheath, whereas the non-conductive yarn has a multi-stranded glass core surrounded and covered by a thermally activated sizing.

Rippel, Wally E.↗

DOE OSTI2022

Assessing entropy for catalytic processes at complex reactive interfaces

When chemical reactions are accelerated by a catalyst, entropy differences between reactants and their transient intermediates can be the driving force behind the promotion or inhibition of desired and parasitic chemical pathways. Understanding and controlling catalytic processes therefore requires both a fundamental and practicable understanding of entropy in addition to enthalpy. In unstructured media such as the vapor phase equilibrated with sparsely covered surfaces, entropy can be adequately accounted for by well-established approaches based on translational, rotational, and harmonic vibrational partition functions. However, these approximations become inadequate in more complex condensed phase environments, e.g., solid liquid interfaces of confined reaction spaces. In this chapter, we provide an overview of the state-of-art in the computational quantification of entropy and its known ramifications on catalysis. The fundamental roles of thermodynamics and kinetics in catalysis are covered in enough detail to appreciate and contextualize the computational methods employed to compute chemically accurate estimates of entropy. These methods are discussed in appropriate detail and range from the ubiquitous harmonic oscillator approximation where entropy unrelated to high frequency oscillations is typically underestimated, to enhanced free energy sampling with molecular dynamics where the desired accuracy must be weighed against the associated computational cost of obtaining it. The rising importance of machine learning and artificial intelligence in accelerating methodological progress in this field is touched upon, as well. Finally, applications, successes, and pitfalls of using these methods are provided to showcase past and present accomplishments while clarifying where improvements in both understanding and methodology are still needed.

Kollias, Loukas↗

DOE OSTI2021

Sulfidation of magnetite with incorporated uranium

Uranium (U) is a radionuclide of key environmental interest due its abundance by mass within radioactive waste and presence in contaminated land scenarios. Ubiquitously present iron (oxyhydr)oxide mineral phases, such as (nano)magnetite, have been identified as candidates for immobilisation of U via incorporation into the mineral structure. Studies of how biogeochemicalprocesses, such as sulfidation from the presence of sulfate-reducing bacteria, may affect iron (oxyhydr)oxides and impact radionuclide mobility are important in order to underpin geological disposal of radioactive waste and manage radioactively contaminated land. Here, this study utilised a highly controlled abiotic method for sulfidation of U(V) incorporated into nanomagnetite to determine the fate and speciation of U. Upon sulfidation, transient release of U into solution occurred (~8.6 % total U) for up to 3 days, despite the highly reducing conditions. As the system evolved, lepidocrocite was observed to form over a period of days to weeks. After 10 months, XAS and geochemical data showed all U was partitioned to the solid phase, as both nanoparticulate uraninite (U(IV)O2) and a percentage of retained U(V). Further EXAFS analysis showed incorporation of the residual U(V) fraction into an iron (oxyhydr)oxide mineral phase, likely nanomagnetite or lepidocrocite. Overall, these results provide new insights into the stability of U(V) incorporated iron (oxyhydr)oxides during sulfidation, confirming the longer term retention of U in the solid phase under complex, environmentally relevant conditions.

Townsend, Luke↗

DOE OSTI2026

Seniority eigenstate configuration interaction

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Gas-Phase Stability of Large Lanthanide:Ligand Clusters Evaluated Using Collision-Induced Dissociation

Introduction In the reprocessing of f-elements present in used nuclear fuels, a variety of diglycolamides (DGA’s) are used as extractants for actinide partitioning. In particular, the Actinide-Lanthanide Separation (ALSEP) process typically utilizes either the N,N,N’,N’-tetraoctyl diglycolamide (TODGA) or N,N,N',N'-tetra-2-ethylhexyl diglycolamide (T2EHDGA) extractant ligands following the partitioning of uranium and plutonium from used nuclear fuel. To better understand fundamental interactions in these processes, covalent bonding of several f-elements with diglycolamides, primarily TODGA, is investigated in the gas phase using nanospray ionization and a quadrupole time-of-flight mass spectrometer. Further, analysis of the identity and relative strength of the cluster is enabled by MS2 isolation and collision induced dissociation. Methods Metal ion cluster analysis was completed using a Bruker (Billerica, MA, USA) mircOTOF-Q II quadrupole time-of-flight mass spectrometer with a CaptiveSpray nanospray ion source. Detection was accomplished using positive ionization mode. Metal: ligand solutions were assembled as 30 µM europium nitrate, samarium nitrate, cerium nitrate, or holmium nitrate and 3 µM DGA in acetonitrile or a 50:50 mixture of acetonitrile: isopropanol. Preliminary data The samarium cluster experiments yielded clusters with a samarium:TODGA ratio of up to 1:7 able to be isolated and evidence of greater ratios present in the mass spectrum. This is surprising, as metal clusters are not expected to have a coordination space able to accommodate this many TODGA ligands, due to its size and tridenticity. Collisional activation of [Sm(TODGA)3]3+ suggested loss of a TODGA radical cation, in addition to ligand fragmentation. In contrast, activation of clusters with higher Sm:TODGA ratios resulted in loss of entire ligands, with no evidence of fragmentation. A lower collision energy was required to remove ligands as the number of bound TODGAs increased, suggesting that in larger clusters, ligands are more delicately complexed to the metal. In addition, several clusters were observed with the composition [Sm(NO3)x(TODGA)n x]+3 x. With a single nitrate ion, clusters with up to six TODGAs were able to be isolated. In a similar pattern to the samarium clusters containing only TODGA, less collision energy was required to eliminate one or more TODGAs with increasing size. Clusters with composition [Sm(NO3)(TODGA)n-1]2+ appeared in lower abundance and were more collisionally stable than [Sm(TODGA)n]3+ clusters. With two nitrate ions, only clusters with a single TODGA were able to be isolated. Analogous europium experiments resulted in similar clusters. Ratios of up to 1:7 Eu:TODGA and clusters with one nitrate and up to five TODGAs were isolated. In clusters with two nitrate ions, only one or two TODGAs were observed to be bound. Similar to samarium, MS2 experiments with the Eu clusters suggested that larger clusters required less collision energy to eliminate TODGA. Europium clusters with the composition [Eu(NO3)(TODGA)n-1]2+ were observed in greater abundance and with greater stability than the equivalent cluster with the composition [Eu(TODGA)n]3+. Novel Aspect These are the first reported Ln:TODGA clusters, allowing us to begin to investigate intrinsic complexation of lanthanides with process-relevant ligands.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Investigating Covalent Bonding in f-elements using Gas-phase Ion Chemistry

Introduction In the reprocessing of f-elements present in used nuclear fuels, a variety of diglycolamides (DGA’s) are used as extractants for actinide partitioning. In particular, the Actinide-Lanthanide Separation (ALSEP) process typically utilizes either the N,N,N’,N’-tetraoctyl diglycolamide (TODGA) or N,N,N',N'-tetra-2-ethylhexyl diglycolamide (T2EHDGA) extractant ligands following the partitioning of uranium and plutonium from used nuclear fuel. To better understand fundamental interactions in these processes, covalent bonding of several f-elements with diglycolamides, primarily TODGA, is investigated in the gas phase using nanospray ionization and a quadrupole time-of-flight mass spectrometer. Further, analysis of the identity and relative strength of the cluster is enabled by MS2 isolation and collision induced dissociation. Methods Metal ion cluster analysis was completed using a Bruker mircOTOF-Q II quadrupole time-of-flight mass spectrometer equipped with a CaptiveSpray nanospray ion source. Metal:ligand solutions were prepared as 30 µM europium nitrate, samarium nitrate, cerium nitrate, or holmium nitrate and 3 µM DGA in acetonitrile or a 50:50 mixture of acetonitrile: isopropanol. Cluster mass spectra and collision-induced dissociation experiments were conducted in positive mode. Preliminary data To examine the patterns and relative strength of lanthanide: DGA interactions, MS2 experiments were completed with each lanthanide species listed above. Preliminary analyses of samarium and europium TODGA clusters suggest several combinations of TODGA and nitrate forming. The samarium cluster experiments yielded Sm(TODGA)x clusters with a samarium:TODGA ratio of up to 1:7 able to be isolated and evidence of greater ratios present in the mass spectrum. This is surprising, as metal clusters are not expected to have a coordination space able to accommodate this many ligands as large as TODGA. MS2 experiments show that, at higher ratios and with sufficient collision energy, entire TODGA ligands are removed instead of being fragmented. These experiments show that a lower collision energy is required to remove ligands as the number of bound TODGA’s increases, suggesting that in larger clusters, ligands are more delicately complexed to the metal. In addition to Sm(TODGA)x, several clusters were observed with nitrate ions bound to the metal in addition to TODGA. With a single nitrate ion, clusters with up to six TODGA’s were able to be isolated. In a similar pattern to the samarium clusters with only TODGA, less collision energy is required to eliminate one or more TODGA’s with increasing size. MS2 experiments suggest clusters with one nitrate appear to be of an equivalent or greater stability to clusters which replace the nitrate with a TODGA, as more collision energy is required to remove a TODGA ligand. These species with one nitrate are also in a higher abundance than the equivalent TODGA only cluster. With two nitrate ions, only clusters with a single TODGA were able to be isolated. Analogous europium experiments resulted in very similar clusters. Ratios of up to 1:7 Eu:TODGA were able to be isolated, and clusters with one nitrate and up to five TODGAs were isolated. In clusters with two nitrate ions, one or two TODGA’s could also be bound to the metal. MS2 experiments suggested, similarly to samarium, that larger clusters required less collision energy to eliminate TODGA. Europium clusters with one nitrate are in greater abundance and are stronger than the equivalent cluster which replaces the nitrate with TODGA. Similar analysis with cerium and holmium is ongoing, as well as analysis with other DGA ligands to compare relative strengths of the lanthanide metals with various extractant ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

An Adaptive Flow Solver for Air-Borne Vehicles Undergoing Time-Dependent Motions/Deformations

This report describes a concurrent Euler flow solver for flows around complex 3-D bodies. The solver is based on a cell-centered finite volume methodology on 3-D unstructured tetrahedral grids. In this algorithm, spatial discretization for the inviscid convective term is accomplished using an upwind scheme. A localized reconstruction is done for flow variables which is second order accurate. Evolution in time is accomplished using an explicit three-stage Runge-Kutta method which has second order temporal accuracy. This is adapted for concurrent execution using another proven methodology based on concurrent graph abstraction. This solver operates on heterogeneous network architectures. These architectures may include a broad variety of UNIX workstations and PCs running Windows NT, symmetric multiprocessors and distributed-memory multi-computers. The unstructured grid is generated using commercial grid generation tools. The grid is automatically partitioned using a concurrent algorithm based on heat diffusion. This results in memory requirements that are inversely proportional to the number of processors. The solver uses automatic granularity control and resource management techniques both to balance load and communication requirements, and deal with differing memory constraints. These ideas are again based on heat diffusion. Results are subsequently combined for visualization and analysis using commercial CFD tools. Flow simulation results are demonstrated for a constant section wing at subsonic, transonic, and a supersonic case. These results are compared with experimental data and numerical results of other researchers. Performance results are under way for a variety of network topologies.

Singh, Jatinder↗

NASA NTRS2002

Load Balancing Strategies for Multi-Block Overset Grid Applications

The multi-block overset grid method is a powerful technique for high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process uses a grid system that discretizes the problem domain by using separately generated but overlapping structured grids that periodically update and exchange boundary information through interpolation. For efficient high performance computations of large-scale realistic applications using this methodology, the individual grids must be properly partitioned among the parallel processors. Overall performance, therefore, largely depends on the quality of load balancing. In this paper, we present three different load balancing strategies far overset grids and analyze their effects on the parallel efficiency of a Navier-Stokes CFD application running on an SGI Origin2000 machine.

Djomehri, M. Jahed↗

NASA NTRS2023

Thermomechanical Real-Time Hybrid Simulation: Conceptual Framework and Control Requirements

Real-time hybrid simulation (RTHS) is an enabling technology that has transformed engineering experimentation and helped researchers expand modeling capabilities. However, breakthroughs are necessary to expand the range of hybrid simulation methods and, thus, enable experiments with loading conditions representing multiple hazards. This paper discusses the development of a new thermomechanical RTHS framework and a systematic approach to determining RTHS control requirements. First, the framework is established using a representative finite element model of a layered structural system subjected to thermal loading. A complete two-layer system model serves as the reference system, and it is then partitioned into a numerical layer and an experimental layer that share interface conditions. Next, a thermal actuator is introduced to impose dynamic thermal loading on the experimental subsystem, serving as a transfer system. Finally, control and performance metrics are defined to evaluate the realization of interface boundary conditions and map this to the RTHS execution. Through an illustrative example considering the influence of temperature on a lunar habitat, we demonstrate how to establish controller requirements for RTHS and demonstrate that this approach can be used to conduct RTHS on structures with thermomechanical loading.

Herta Montoya↗

NASA NTRS1988

Fatigue life prediction modeling for turbine hot section materials

This paper presents a summary of the life prediction methods developed under the NASA Lewis Research Center's Hot Section Technology (HOST) program. A major objective of the fatigue and fracture efforts under the HOST program was to significantly improve the analytic life prediction tools used by the aeronautical gas turbine engine industry. This has been achieved in the areas of high-temperature thermal and mechanical fatigue of bare and coated high-temperature superalloys. Such technical improvements will eventually reduce life cycle costs. The cyclic crack initiation and propagation resistance of nominally isotropic polycrystalline alloys and highly anisotropic single crystal alloys has been addressed. A sizeable data base has been generated for three alloys [cast PWA 1455 (B-1900 + Hf), wrought Inconel 718, and cast single crystal PWA 1480] in bare and coated conditions. Two coatings systems, diffusion aluminide (PWA 273) and plasma sprayed MCrAIY overlay (PWA 286) were employed. Life prediction modeling efforts were devoted to creep-fatigue interaction, oxidation, coatings interactions, multiaxiality of stress-strain states, mean stress effects, cumulative damage, and thermomechanical fatigue. The fatigue crack initiation life models developed to date include the Cyclic Damage Accumulation (CDA) Model of Pratt & Whitney and the Total Strain Version of Strainrange Partitioning (TS-SRP) of NASA Lewis for nominally isotropic materials, and the Tensile Hysteretic Energy Model of Pratt & Whitney for anisotropic superalloys. The fatigue model being developed by the General Electric Company is based upon the concepts of Path-lndependent Integrals (PII) for describing cyclic crack growth under complex nonlinear response at the crack tip due to thermomechanical loading conditions. A micromechanistic oxidation crack extension model has been derived by researchers at Syracuse University. The models are described and discussed in the paper. Only limited verification has been achieved to-date as several of the technical programs are still in progress and the verification tasks are scheduled, quite naturally, near the conclusion of the program. To-date, efforts have concentrated on development of independent models for cyclic constitutive behavior, cyclic crack initiation, and cyclic crack propagation. The transition between crack initiation and crack propagation has not been thoroughly researched as yet, and the integration of these models into a unified life prediction method has not been addressed.

Metal fatigue↗

DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗