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Incheon International Airport (ICN) is one of the hub airports in East Asia. Airport operations at ICN have been growing more than 5% per year in the past five years. According to the current airport expansion plan, a new passenger terminal will be added and the current cargo ramp will be expanded in 2018. This expansion project will bring 77 new stands without adding a new runway to the airport. Due to such continuous growth in airport operations and future expansion of the ramps, it will be highly likely that airport surface traffic will experience more congestion, and therefore, suffer from efficiency degradation. There is a growing awareness in aviation research community of need for strategic and tactical surface scheduling capabilities for efficient airport surface operations. Specific to ICN airport operations, a need for A-CDM (Airport - Collaborative Decision Making) or S-CDM(Surface - Collaborative Decision Making), and controller decision support tools for efficient air traffic management has arisen since several years ago. In the United States, there has been independent research efforts made by academia, industry, and government research organizations to enhance efficiency and predictability of surface operations at busy airports. Among these research activities, the Spot and Runway Departure Advisor (SARDA) developed and tested by National Aeronautics and Space Administration (NASA) is a decision support tool to provide tactical advisories to the controllers for efficient surface operations. The effectiveness of SARDA concept, was successfully verified through the human-in-the-loop (HITL) simulations for both spot release and runway operations advisories for ATC Tower controllers of Dallas/Fort Worth International Airport (DFW) in 2010 and 2012, and gate pushback advisories for the ramp controller of Charlotte/Douglas International Airport (CLT) in 2014. The SARDA concept for tactical surface scheduling is further enhanced and is being integrated into NASA's Airspace Technology Demonstration - 2 (ATD-2) project for technology demonstration of Integrated Arrival/Departure/Surface (ADS) operations at CLT. This study is a part of the international research collaboration between KAIA (Korea Agency for Infrastructure Technology Advancement)/KARI (Korea Aerospace Research Institute) and NASA, which is being conducted to validate the effectiveness of SARDA concept as a controller decision support tool for departure and surface management of ICN. This paper presents the preliminary results of the collaboration effort. It includes investigation of the operational environment of ICN, data analysis for identification of the operational characteristics of the airport, construction and verification of airport simulation model using Surface Operations Simulator and Scheduler (SOSS), NASA's fast-time simulation tool.
Incheon International Airport (ICN) is one of the hub airports in East Asia. Airport operations at ICN have been growing more than 5 percent per year in the past five years. According to the current airport expansion plan, a new passenger terminal will be added and the current cargo ramp will be expanded in 2018. This expansion project will bring 77 new stands without adding a new runway to the airport. Due to such continuous growth in airport operations and future expansion of the ramps, it will be highly likely that airport surface traffic will experience more congestion, and therefore, suffer from efficiency degradation. There is a growing awareness in aviation research community of need for strategic and tactical surface scheduling capabilities for efficient airport surface operations. Specific to ICN airport operations, a need for A-CDM (Airport - Collaborative Decision Making) or S-CDM (Surface - Collaborative Decision Making), and controller decision support tools for efficient air traffic management has arisen since several years ago. In the United States, there has been independent research efforts made by academia, industry, and government research organizations to enhance efficiency and predictability of surface operations at busy airports. Among these research activities, the Spot and Runway Departure Advisor (SARDA) developed and tested by National Aeronautics and Space Administration (NASA) is a decision support tool to provide tactical advisories to the controllers for efficient surface operations. The effectiveness of SARDA concept, was successfully verified through the human-in-the-loop (HITL) simulations for both spot release and runway operations advisories for ATC Tower controllers of Dallas-Fort Worth International Airport (DFW) in 2010 and 2012, and gate pushback advisories for the ramp controller of Charlotte-Douglas International Airport (CLT) in 2014. The SARDA concept for tactical surface scheduling is further enhanced and is being integrated into NASA's Airspace Technology Demonstration-2 (ATD-2) project for technology demonstration of Integrated Arrival-Departure-Surface (IADS) operations at CLT. This study is a part of the international research collaboration between KAIA (Korea Agency for Infrastructure Technology Advancement), KARI (Korea Aerospace Research Institute) and NASA, which is being conducted to validate the effectiveness of SARDA concept as a controller decision support tool for departure and surface management of ICN. This paper presents the preliminary results of the collaboration effort. It includes investigation of the operational environment of ICN, data analysis for identification of the operational characteristics of the airport, construction and verification of airport simulation model using Surface Operations Simulator and Scheduler (SOSS), NASA's fast-time simulation tool.
The structural characteristics of a large simply supported beam subjected to gravity are described. The nonlinear governing equations for both the static and the dynamic response are derived and solved analytically. The results show the feasibility of verifying the on-orbit dynamic characteristics of a large space beam by utilizing ground test data of such a structure. It is noted that the gravity effect interacts mostly with the first vibration mode. It was also found that the system of a large space beam subjected to its own weight is a hardening system. The differential equation for the asymmetric mode is a Duffing type equation. However, the governing equation for the symmetric mode has an additional quadratic term. It is this term that causes the maximum vibration amplitudes at different phases to be non-identical.
Zapadnoe Uranium Mill Tailings Site, Pridneprovsky Chemical Plant Ukraine: Two exposure scenarios were utilized to develop performance assessment models in GoldSim and NORMALYSA. The first scenario is an onsite worker exposed to radioactivity through external ground irradiation as well as radon and radioactive dust inhalation. The second being an offsite Resident 300 years after institutional control exposed through the ingestion of garden vegetables irrigated by contaminated ground water, ingestion of fish from Konoplyanka River, and agricultural activities in contaminated garden. NORMALYSA utilizes a modular interface to connect extensive pre-created modules to develop contaminant transport and risk assessment models for safety assessments and performance assessments at NORM and legacy sites. Developed by Facilia AB, the program was tested with the creation of the Zapadnoe model under the International Atomic Energy Agency MODARIA Il Working Group 1 (WG1). Default values are provided for input parameters where site specific data and distributions lack. Probabilistic simulations and inputs are limited to parameters with assigned Gaussian probability functions. Similar results for transient worker inhalation dose were found in comparison with the Zapadnoe GoldSim model. However, the NORMALYSA model has results larger by an order of magnitude for external radiation in the transient worker and for aquatic food ingestion, inhalation, and garden food ingestion to the resident. Performance Assessment Modeling: Radiological performance models promote good management and support in remediation and environmental decision making by optimizing radioactive waste disposal site performance. a performance assessment model of the Zapadnoe uranium mill tailings site and a model for calculating authorized limits at Los Alamos National Laboratory are created to demonstrate and highlight the respective capabilities of three modeling platforms: GoldSim, NORMALYSA, and RESRAD-Onsite. GoldSim is a general-purpose modeling platform with the ability to simulate site-specific FT radionuclide transport and risk assessment using a graphical interface to create and link elements that act as indivisible building blocks of the model. The Zapadnoe performance assessment model created in GoldSim is composed of input parameters collected from site specific parameters from WG1 as well as standard assumptions seen in the Generic PA Model from Neptune and Company. The multivariate Zapadnoe simulation contains both deterministic and probabilistic simulation capabilities with the ability to quantitatively represent the uncertainty and associated risks of the site via the Monte Carlo simulation method. Model parameters, documentation, and assumptions are built directly into the model creating a transparent, reproducible, and more purposeful site specific model. To demonstrate this, an ingestion of water pathway was included in addition to the exposure pathways included in the NORMALYSA model. GoldSim offers a wide variety of probability distributions to choose from as well as many tools to visualize the uncertainty of the models and explore which pathways and radionuclides dominate dose. In contrast to the NORMALYSA model, the GoldSim model uses dynamic simulation to calculate tritium concentrations. Authorized limits support the evaluation of radiological health effects from radionuclides present in bulk contaminated soil in order to assist in the process of clearing land for release under different uses. Calculations of authorized limits in RESRAD-Onsite and GoldSim models support the evaluation for 15 radionuclides using a residential exposure scenario, indoor and outdoor inhalation of dust and vapor phase radionuclides (tritium), incidental soil ingestion, and ingestion grown fruits and Vegetables. RESRAD-Onsite, developed by Argonne National Laboratory is a dedicated computer code for calculating radiation doses and cancer risks to an individual located on top of radioactively contaminated soils. It can also be used to provide guidelines for deriving radionuclide soil levels corresponding to a specific dose criterion. The menu driven user interface facilitates selection of radionuclides and soil concentrations, as well as defines parameter values related to materials, environmental factors, and exposure pathways. The program contains radionuclide-specific data such as dose conversion factors and risk coefficients, as well as soil-water partition coefficients and transfer factors for biotic media. The GoldSim model successfully emulates the RESRAD-Onsite code using identical radiological decay and ingrowth factors, radiation dose conversion factors, and other input parameters. DE EEDE ETS Each model supports dynamic modeling of radionuclide ingrowth and decay over time, and integrate this capability with the transport of radionuclides in the environment via processes such as advection and/or diffusion in fluids, or within porous solid media, The applicability of each program is heavily dependent on project context. In the context of developing Authorized Limits, RESRAD-Onsite may be a more desirable option as it was developed for this particular application. For simple disposal or legacy sites or sites that do not need site-specific model structure, NORMALYSA may be a desirable modeling platform, GoldSim can be used to model any problem for which RESRAD or NORMALYSA is applicable, but its strength lies in its flexibility, analytical, and probabilistic capabilities.
With support from a previous NASA grant, NAG3-161 1, the PI studied the effects of diluent type, the addition of sub-flammability-limit concentrations of combustible gases, and the effects of concurrent buoyant flow on flame spread processes. The results of these studies are reported and directions for the current grant outlined. Most experiments were conducted in a 20 liter combustion chamber. Exactly the same apparatus was used for 1 g and microgravity tests. The effect of inert gases He, Ar, N2, CO2 and SF6 on flame spread were tested since they provide a variety of radiative properties and oxygen Lewis numbers. CO and CH4 were used for the gaseous fuels in partially-premixed atmosphere tests, plus H2, C3H8 and NH3 for 1 g tests only. In most experiments 5 cm wide Kimwipe samples 15 cm long were used and were held by aluminum quenching plates. The samples were ignited by an electrically-heated Kanthal wire. The flame spread process was imaged via three video cameras and a laser shearing interferometer.
One of the major challenges to long-duration space travel and habitation in deep space is an in-depth understanding of the biological effects of space radiation, often convoluted by the impact of reduced gravity. Nonetheless, due to the near impossibility of simulating prolonged exposure to these combined effects in terrestrial facilities, actual missions are needed to characterize the radiobiological hazards of this environment. NASA Ames has been the leader in developing autonomous bio nanosatellites to address strategic knowledge gaps about the effects of space travel on biological organisms, including GeneSat, PharmaSat, EcAMSat, and BioSentinel. BioSentinel will be the first interplanetary bio nanosatellite or CubeSat to study the biological response to space radiation outside Low Earth Orbit (LEO). BioSentinel is an autonomous platform able to support biology and to investigate the effects of space radiation on a model organism in interplanetary deep space. It will fly onboard NASA’s Artemis-1, from which it will be deployed on a lunar fly-by trajectory and into a heliocentric orbit. The BioSentinel nanosatellite, a 6U deep space CubeSat (1U = 10-cm cube), will measure the DNA damage and response to ambient space radiation in a model biological organism, the budding yeast S. cerevisiae, which will be compared to information provided by an onboard physical radiation sensor and to data obtained in LEO (on the ISS) and on Earth. Even though the primary objective of the mission is to develop an autonomous spacecraft capable of conducting biological experiments in deep space, the 4U BioSensor science payload contained within the 6U free-flyer is an adaptable instrument platform that can perform biological measurements with different microorganisms and in multiple space environments, including the ISS, lunar gateway, and on the surface of the Moon. The proposed 4U instrument will leverage the payload design of the 6U free-flyer, utilizing the lunar lander or vehicle for power and data relay. Thus, nanosatellites like BioSentinel (and Lunar BioSensor) can be used to study the effects of both reduced gravity and space radiation and can house different bio organisms to answer specific science questions. In addition to their flexibility, nanosatellites also provide a low-cost alternative to more complex and larger missions, and require minimal crew support, if any.
In addition to green microalgae, aquatic higher plants are likely to play an important role in aquatic food production modules in bioregenerative systems for producing feed for fish, converting CO2 to O2 and remedying water quality. In the present study, the effects of culture conditions on the net photosynthetic rate of a rootless submerged plant, Ceratophyllum demersum L., was investigated to determine the optimum culture conditions for maximal function of plants in food production modules including both aquatic plant culture and fish culture systems. The net photosynthetic rate in plants was determined by the increase in dissolved O2 concentrations in a closed vessel containing a plantlet and water. The water in the vessel was aerated sufficiently with a gas containing a known concentration of CO2 gas mixed with N2 gas before closing the vessel. The CO2 concentrations in the aerating gas ranged from 0.3 to 10 mmol mol-1. Photosynthetic photon flux density (PPFD) in the vessel ranged from 0 (dark) to 1.0 mmol m-2 s-1, which was controlled with a metal halide lamp. Temperature was kept at 28 degrees C. The net photosynthetic rate increased with increasing PPFD levels and was saturated at 0.2 and 0.5 mmol m-2 s-1 PPFD under CO2 levels of 1.0 and 3.0 mmol mol-1, respectively. The net photosynthetic rate increased with increasing CO2 levels from 0.3 to 3.0 mmol mol-1 showing the maximum value, 75 nmol O2 gDW-1 s-1, at 2-3 mmol mol-1 CO2 and gradually decreased with increasing CO2 levels from 3.0 to 10 mmol mol-1. The results demonstrate that C. demersum could be an efficient CO2 to O2 converter under a 2.0 mmol mol-1 CO2 level and relatively low PPFD levels in aquatic food production modules. c2003 COSPAR. Published by Elsevier Science Ltd. All rights reserved.
Lifetime requirements for electric propulsion devices, including Hall Effect thrusters, are continually increasing, driven in part by NASA's inclusion of this technology in it's exploration architecture. NASA will demonstrate high-power electric propulsion system on the Solar Electric Propulsion Technology Demonstration Mission (SEP TDM). The Asteroid Redirect Robotic mission is one candidate SEP TDM, which is projected to require tens of thousands of thruster life. As thruster life is increased, for example through the use of improved magnetic field designs, the relative influence of facility effects increases. One such effect is the sputtering and redeposition, or back sputter, of facility materials by the high energy thruster plumes. In support of wear testing for the Hall Effect Rocket with Magnetic Shielding (HERMeS) project, the back sputter from a Hall effect thruster plume has been modeled for the NASA Glenn Research Center's Vacuum Facility 5. The predicted wear at a near-worst case condition of 600 V, 12.5 kW was found to be on the order of 1 micron/kh in a fully carbon-lined chamber. A more detailed numerical Monte Carlo code was also modified to estimate back sputter for a detailed facility and pumping configuration. This code demonstrated similar back sputter rate distributions, but is not yet accurately modeling the magnitudes. The modeling has been benchmarked to recent HERMeS wear testing, using multiple microbalance measurements. These recent measurements have yielded values on the order of 1.5 - 2 micron/kh at 600 V and 12.5 kW.
This study assessed the association between cadmium exposure and neuropsychological development in children from a region with high industrial and mining activities in southwestern Spain. We conducted a cross-sectional study with 261 children aged 6–9 years between January and March 2012. Cadmium exposure was measured in urine and hair of children, and neuropsychological development was assessed with the Wechsler Intelligence Scale for Children-Fourth Edition (WISC-IV) and with three computerized tests from the Behavioral Assessment and Research System (BARS): Reaction Time Test (RTT), Continuous Performance Test (CPT) and Selective Attention Test (SAT). Multivariate linear regression models, adjusted for potential confounders, were used to estimate the association between neuropsychological development and cadmium exposure measured in urine and hair samples. Geometric means of urine and hair cadmium levels were 0.75 μg/g creatinine and 0.01 μg/g, respectively. We observed that doubling of levels of cadmium in urine was associated with a reduction of two points (95% CI: −3.8 to −0.4) in the Full-Scale intelligence quotient (IQ) in boys. By domains, association was statistically significant for Verbal Comprehension (β=−2.0; p=0.04) and close to the significance level for Perceptual Reasoning (β=−1.8; p=0.06). Among girls, only Verbal Comprehension showed suggestive associations with cadmium exposure (β=−1.7; p=0.06). Cadmium exposure is associated with cognitive delays in boys in our region. Our results provide additional evidence of the neurotoxic effect of low-level postnatal cadmium exposure among children, and support the hypothesis of differences between sexes in the neurotoxic effect of metals on children. - Highlights: • This study associates Cd exposure and neuropsychological development in children. • Cd exposure was associated with cognitive delay in boys, but not in girls. • Intellectual quotient of boys decreased two points for a doubling of urine Cd levels. • Verbal Comprehension and Perceptual Reasoning were the most affected domains in boys. • Results support the sex-related differences in the neurotoxicity of metals in children.
Two conflicting phenomena, bystander effect and adaptive response, are important in determining the biological responses at low doses of radiation and have the potential to impact the shape of the dose-response relationship. Using the Columbia University charged-particle microbeam and the highly sensitive AL cell mutagenic assay, we show here that non-irradiated cells acquire mutagenesis through direct contact with cells whose nuclei have been traversed with a single alpha particle each. Pretreatment of cells with a low dose of X-rays four hours before alpha particle irradiation significantly decreased this bystander mutagenic response. Results from the present study address some of the fundamental issues regarding both the actual target and radiation dose effect and can contribute to our current understanding in radiation risk assessment. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.
Here, we report the enantioselective hydrodifluoroalkylation of alkenes proceeding via an asymmetric hydrogen atom transfer (HAT) event catalyzed by thiol-containing tetrapeptides. Photocatalytic generation of a difluoroacetyl radical followed by carbon–carbon bond formation results in a prochiral carbon-centered radical that engages with the chiral catalyst. A trialkylamine reductant is proposed to turn over the catalyst in this net-reductive transformation. Notably, incorporating an (S)-β-methyl-substituted cysteine as the N-terminal residue improved selectivity relative to that of the native N-terminal cysteine (Cys) residue, and X-ray crystallographic analysis supports the conformational underpinning of this effect. A range of enantioenriched γ-substituted amides were synthesized in up to a 96:4 enantiomeric ratio, demonstrating the broad functional group tolerance of this method. Models accounting for asymmetric induction are proposed with supporting DFT calculations.
A summary of the accomplishments, milestones, financial summary, project performance and issues facing the Oxide Production Program for the end of April 2014 is presented in this Executive Summary. PF-4 and ARIES operations remain paused in order to resolve issues and perform an extent-of-condition review for Criticality Safety and Conduct of Operations. On April 28th, Jeff Yarbrough issued a memorandum updating status on the “pause” of PF-4 programmatic operations. He reported that 150 of the procedures that control programmatic operations in PF-4 have successfully resumed. These 150 procedures represent about ½ of the total that will enable us to meet FY14 programmatic commitments. No formal letter of direction will be provided to LANS via the NNSA Field Office contracting officer to address the direction relative to shipments, analytical chemistry sampling and guidance for financial adjustments in FY14 and FY15. LANS will provide a revised plan based on the funding profile included in the President’s Budget Request for the remainder of FY14 and FY15 to include revised FY14 milestones and proposed FY15 milestones. The ARIES Pit Cutter project met the NNSA milestone (Complete Design of Simple Pit Disassembly Equipment [ARIES Pit Cutter] – Due 8/15/14) by completing the fabrication design on 4/3/14, well in advance of the 8/15/14 due date. The project team has started procurement of long-lead items in preparation of the prototype fabrication and cold testing. The fabrication is scheduled to complete in FY14 and the cold testing will begin in FY14 and complete in early FY15. LANL and PNNL met on April 14 to discuss the path forward for PNNL criticality support to the program. The consensus was that PNNL resources can be effectively applied to the generation of detailed CSEs to support the program independent of the current ESS strategy. FY15 program planning is underway. The team is working on planning/drafting the work packages and developing the schedule under the assumption that operations will begin October 1, 2014. A planning schedule has been finalized and the team is meeting regularly to discuss details at the work package and WBS levels. The FY15 PMP is also in the process of being updated. The goal is to have all the drafts reviewed/approved and finalized prior to the start of the FY. MQ personnel have completed ADPSM Management Assessment: Evaluate Quality Roles and Responsibility Agreements between ADPSM and LANL Technical Support Organizations (PFITS 2011-1943). Two findings and four opportunities for improvement were reported. The robotic lathe controller upgrade has entered the construction phase of the project. The controller cabling IWD pre-job meeting was completed. The initial robotic lathe functional test was completed. The existing controller power supply disconnect is scheduled for early May. The NDA Cage project team received notification on 3/28/14 to restart the NDA cage project. Since then the team have been busy with activities that include assigning a planner, getting the construction work package ready for construction and getting the USQ completed. The electrical services installation for the new welding skid for the Inner Can Welder was completed. A gas bottle rack, used to support welding operations, will be installed in early May. The Outer Can Welder design is complete and the IWD is in development to execute construction. Installation materials have been ordered. Work continues on the MD-2 preliminary design. The project engineer is performing a technical evaluation of the Project Management Plan that was submitted by the design agent in response to the LANL Request for Proposal. If all requirements have been captured, LANL procurement will develop a contract and give the design agent notice to proceed on the preliminary design. Estimated completion is scheduled for September 2014. The design for the TA-55 Bldg. 314 warehouse was issued at 90% complete and has begun the last review process. A constructability review is scheduled for early May. The Project Manager has been working with the LANL estimating group to get the class 3 estimate for review. The Oxide Production Cage Upgrade project has kicked-off efforts on the 30% design. Requirements documentation has been drafted. The floor space was walked-down with other project managers and stakeholders and the boundaries were agreed upon.
Rats were maintained on diets containing either 2% blueberry or strawberry extract or a control diet for 8 weeks prior to being exposed to 1.5 Gy of 56Fe particles in the Alternating Gradient Synchrotron at Brookhaven National Laboratory. Three days following irradiation, the rats were tested for the effects of irradiation on the acquisition of an amphetamine- or lithium chloride-induced (LiCl) conditioned taste avoidance (CTA). The rats maintained on the control diet failed to show the acquisition of a CTA following injection of amphetamine. In contrast, the rats maintained on antioxidant diets (strawberry or blueberry extract) continued to show the development of an amphetamine-induced CTA following exposure to 56Fe particles. Neither irradiation nor diet had an effect on the acquisition of a LiCl-induced CTA. The results are interpreted as indicating that oxidative stress following exposure to 56Fe particles may be responsible for the disruption of the dopamine-mediated amphetamine-induced CTA in rats fed control diets; and that a reduction in oxidative stress produced by the antioxidant diets functions to reinstate the dopamine-mediated CTA. The failure of either irradiation or diet to influence LiCl-induced responding suggests that oxidative stress may not be involved in CTA learning following injection of LiCl.
Federal laws, policies, and programs that incentivize and mandate the development of biofuels have local effects on both Idaho’s environment and on research supporting biofuels. The passage of a new energy crop rule in Idaho, effective as of March 20, 2014, follows an increased interest in growing, possessing, and transporting energy crops comprised of invasive plant species that are regulated under Idaho’s Invasive Species Act. Idaho’s new energy crop rule is an example of how a state can take measures to protect against unintended consequences of federal laws, policies, and programs while also taking advantage of the benefits of such policies and programs.
Although actinide (An) L3 -edge X-ray absorption near-edge structure (XANES) spectroscopy has been very effective in determining An oxidation states in insulating, ionically bonded materials, such as in certain coordination compounds and mineral systems, the technique fails in systems featuring more delocalized 5f orbitals, especially in metals. Recently, actinide L3-edge resonant X-ray emission spec- troscopy (RXES) has been shown to be an effective alternative. This technique is further demonstrated here using a parameterized partial unoccupied density of states method to quantify both occupancy and delocalization of the 5f orbital in ?-Pu, ?-Pu, PuCoGa5 , PuCoIn5 , and PuSb2. These new results, supported by FEFF calculations, highlight the effects of strong correlations on RXES spectra and the technique?s ability to differentiate between f-orbital occupation and delocalization.
The effects of sulfur impurities on the performance of cobalt-based Fischer–Tropsch catalysts are evaluated under industrially relevant operating conditions of temperature, pressure, and impurity levels. Chelating agents (CAs) were used to modify the SiO 2 support, and the performances of the CA-modified catalysts are compared with conventional Co/SiO 2 catalysts. For both the Co/SiO 2 and CA-modified catalysts, the presence of sulfur in the inlet syngas results in a notable drop in the CO conversion, an undesired shift in the hydrocarbon selectivity toward short-chain hydrocarbons, more olefins in the products, and lower product yields. In the post-poisoning stage, i.e., after termination of sulfur introduction in the inlet syngas, the CA-modified catalysts recover activity and selectivity (to some extent at least), whereas such trends are not observed for the base-case, i.e., unmodified Co/SiO 2 catalyst. Finally, the improved performance of the CA-modified catalysts in the presence of sulfur is attributed to higher densities of active sites.
Effective design of heterogeneous catalytic systems requires careful coordination of physiochemical phenomena that span orders or magnitude in length and time scales. Multiscale modelling and simulation tools can provide useful insight for understanding and improving the performance of such systems. Mesoporous silica catalyst support materials present a versatile platform wherein support attributes may be tuned to control transport phenomena throughout the system. In this study we develop an integrated multiscale modelling approach for the conversion of ethanol to butadiene over a SBA-16 mesoporous silica supported catalyst. We use molecular dynamics simulations to calculate domain specific diffusivities of reactants and products in the various domains of SBA-16's nanostructure. This is used to calculate a resultant effective diffusivity through its microstructure using finite element method (FEM) models of the tessellated unit cell. The resultant intraparticle effective diffusivity enables the development of a reduced-order reactor level FEM model that is able to implicitly account for the SBA-16's transport effects without the explicit consideration of its detailed geometry. Experimental bench-scale conversion data for the ethanol to butadiene process over SBA-16 is used to extract intrinsic kinetic rate constants for a simplified reaction mechanism using this reduced order bench-scale reactor FEM model. The model is able to reproduce experimental trends in conversion and activity lifetimes. The impact of varying key support attributes such as pore-size and particle size on catalytic activity lifetimes is then explored. We demonstrate the utility of this multi-scale modelling strategy in guiding catalyst design for the development of rational strategies to improve the performance of heterogeneous supported catalytic systems.