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At least 1,279 records · Page 71

Electromagnetic cascades in pulsars

The development of pair photon cascades initiated by high energy electrons above a pulsar polar cap is simulated numerically. The calculation uses the energy of the primary electron, the magnetic field strength, and the period of rotation as parameters and follows the curvature radiation emitted by the primary, the conversion of this radiation e(+) - e(-) pairs in the intense fields, and the quantized synchrotron radiation by the secondary pairs. A recursive technique allows the tracing of an indefinite number of generations using a Monte Carlo method. Gamma ray and pair spectra are calculated for cascades in different parts of the polar cap and with different acceleration models. It is found that synchrotron radiation from secondary pairs makes an important contribution to the gamma ray spectrum above 25 MeV, and that the final gamma ray and pair spectra are insensitive to the height of the accelerating region, as long as the acceleration of the primary electrons is not limited by radiation reaction.

Daugherty, J. K.↗

Neural networks: Application to medical imaging

The research mission is the development of computer assisted diagnostic (CAD) methods for improved diagnosis of medical images including digital x-ray sensors and tomographic imaging modalities. The CAD algorithms include advanced methods for adaptive nonlinear filters for image noise suppression, hybrid wavelet methods for feature segmentation and enhancement, and high convergence neural networks for feature detection and VLSI implementation of neural networks for real time analysis. Other missions include (1) implementation of CAD methods on hospital based picture archiving computer systems (PACS) and information networks for central and remote diagnosis and (2) collaboration with defense and medical industry, NASA, and federal laboratories in the area of dual use technology conversion from defense or aerospace to medicine.

Clarke, Laurence P.↗

Diffuse continuum gamma rays from the Galaxy observed by COMPTEL

The diffuse Galactic continuum gamma-ray emission has been studied using the full Sky Survey from COMPTEL on the Compton Observatory CGRO. The diffuse emission appears to be visible in the whole 0.75-30 MeV range covered by the instrument, although a considerable contribution from unresolved point sources cannot be excluded. A correlation analysis using HI and CO surveys of the Galaxy is used to derive the Galactic emissivity spectrum, and this is consistent with a smooth continuation to the spectrum at higher energies derived by a similar analysis of COS-B data. The apparent conversion factor from integrated CO temperature to molecular hydrogen column density can also be determined from the correlation analysis. The value obtained is consistent with results from COS-B and other non-gamma-ray methods. Calculations of the emissivity spectrum from bremsstrahlung from a cosmic-ray electron spectrum based on propagation models are compared with the observations.

Strong, A. W.↗

Magnetohydrodynamic Power Generation in the Laboratory Simulated Martian Entry Plasma

This paper addresses the magnetohydrodynamic (MHD) conversion of the energy released during the planetary entry phase of an interplanetary vehicle trajectory. The effect of MHD conversion is multi-fold. It reduces and redirects heat transferred to the vehicle, and regenerates the dissipated energy in reusable and transportable form. A vehicle on an interplanetary mission carries about 10,000 kWh of kinetic energy per ton of its mass. This energy is dissipated into heat during the planetary atmospheric entry phase. For instance, the kinetic energy of Mars Pathfinder was about 4220 kWh. Based on the loss in velocity, Mars Pathfinder lost about 92.5% of that energy during the plasma-sustaining entry phase that is approximately 3900 kWh. An ideal MHD generator, distributed over the probe surface of Mars Pathfinder could convert more than 2000 kWh of this energy loss into electrical energy, which correspond to more than 50% of the kinetic energy loss. That means that the heat transferred to the probe surface can be reduced by at least 50% if the converted energy is adequately stored, or re-radiated, or directly used. Therefore, MHD conversion could act not only as the power generating, but also as the cooling process. In this paper we describe results of preliminary experiments with light and microwave emitters powered by model magnetohydrodynamic generators and discuss method for direct use of converted energy.

Vuskovic, L.↗

Integrating a Microwave Radiometer into Radar Hardware for Simultaneous Data Collection Between the Instruments

The conventional method for integrating a radiometer into radar hardware is to share the RF front end between the instruments, and to have separate IF receivers that take data at separate times. Alternatively, the radar and radiometer could share the antenna through the use of a diplexer, but have completely independent receivers. This novel method shares the radar's RF electronics and digital receiver with the radiometer, while allowing for simultaneous operation of the radar and radiometer. Radars and radiometers, while often having near-identical RF receivers, generally have substantially different IF and baseband receivers. Operation of the two instruments simultaneously is difficult, since airborne radars will pulse at a rate of hundreds of microseconds. Radiometer integration time is typically 10s or 100s of milliseconds. The bandwidth of radar may be 1 to 25 MHz, while a radiometer will have an RF bandwidth of up to a GHz. As such, the conventional method of integrating radar and radiometer hardware is to share the highfrequency RF receiver, but to have separate IF subsystems and digitizers. To avoid corruption of the radiometer data, the radar is turned off during the radiometer dwell time. This method utilizes a modern radar digital receiver to allow simultaneous operation of a radiometer and radar with a shared RF front end and digital receiver. The radiometer signal is coupled out after the first down-conversion stage. From there, the radar transmit frequencies are heavily filtered, and the bands outside the transmit filter are amplified and passed to a detector diode. This diode produces a DC output proportional to the input power. For a conventional radiometer, this level would be digitized. By taking this DC output and mixing it with a system oscillator at 10 MHz, the signal can instead be digitized by a second channel on the radar digital receiver (which typically do not accept DC inputs), and can be down-converted to a DC level again digitally. This unintuitive step allows the digital receiver to sample both the radiometer and radar data at a rapid, synchronized data rate (greater than 1 MHz bandwidth). Once both signals are sampled by the same digital receiver, high-speed quality control can be performed on the radiometer data to allow it to take data simultaneously with the radar. The radiometer data can be blanked during radar transmit, or when the radar return is of a power level high enough to corrupt the radiometer data. Additionally, the receiver protection switches in the RF front end can double as radiometer calibration sources, the short (four-microsecond level) switching periods integrated over many seconds to estimate the radiometer offset. The major benefit of this innovation is that there is minimal impact on the radar performance due to the integration of the radiometer, and the radiometer performance is similarly minimally affected by the radar. As the radar and radiometer are able to operate simultaneously, there is no extended period of integration time loss for the radiometer (maximizing sensitivity), and the radar is able to maintain its full number of pulses (increasing sensitivity and decreasing measurement uncertainty).

McLinden, Matthew↗

A Concept of Operations for Power Beaming of Electric Air Vehicles

A concept of operations is presented for power beaming of microwaves to extend battery charge of an electric air vehicle. Critical aspects of airspace operations and power beam charging are addressed. Three classes of electric Vertical Take-Off and Landing vehicle models are considered for recharging. The effects of transmitter frequency, antenna size, and beam width are analyzed. Based on past experiments in the industry, a 2.5 kW power beam is selected. A no-drag rectifying antenna under the belly of the vehicle is selected along with the conversion efficiency, power density, and its size. The combined efficiency of the transmit/receive system as well as the beam containment values are addressed. These parameters are chosen to assess viability and feasibility of the energy augmentation method to establish safety for humans on-board from exposure to the transmitted energy. NASA will test the concept of operations in a laboratory experiment with parameters selected and presented in this paper.

eVTOL vehicles↗

A Concept of Operations for Power Beaming of Electric Air Vehicles

A concept of operations is presented for power beaming of microwaves to extend battery charge of an electric air vehicle. Critical aspects of airspace operations and power beam charging are addressed. Three classes of electric Vertical Take-Off and Landing vehicle models are considered for recharging. The effects of transmitter frequency, antenna size, and beam width are analyzed. Based on past experiments in the industry, a 2.5 kW power beam is selected. A no-drag rectifying antenna under the belly of the vehicle is selected along with the conversion efficiency, power density, and its size. The combined efficiency of the transmit/receive system as well as the beam containment values are addressed. These parameters are chosen to assess viability and feasibility of the energy augmentation method to establish safety for humans on-board from exposure to the transmitted energy. NASA will test the concept of operations in a laboratory experiment with parameters selected and presented here.

eVTOL vehicles↗

Optimizing the Pyrolysis of Polypropylene and High-Density Polyethylene for Contaminated Solid Waste Treatment - 18537

Organic waste is generally characterized by high volume-to-weight ratio. Organic waste contaminated with radionuclides may further pose a hazard due to radiolysis and generation of combustible and explosive gases. Thus, minimizing waste volume as well as forming a chemically stable and conditioned matrix are of high importance in the treatment of contaminated polymers. In the present study, the pyrolytic decomposition of the commonly used polyolefins, polypropylene (PP) and high-density polyethylene (HDPE), was explored as a method for waste minimization by obtaining high gaseous and low char and liquid yields. The effects of two aluminosilicate catalysts, Zeolite Y and ZSM-5, and reaction temperature on decomposition efficiency were evaluated based on product conversions and gas composition. Under pyrolytic conditions, PP decomposition resulted in higher decomposition efficiency than HDPE. Over the catalysts, pyrolysis of the polymers over ZSM-5 resulted in higher gas conversions than over Zeolite Y, with a more significant impact on HDPE than PP. Increasing the reaction temperature from 450 deg. C to 525 deg. C also resulted in increased polymer decomposition. However, differences in gas composition, including olefinic to paraffinic ratio and carbon number distribution, support that the catalysts and the temperature impact polymer decomposition by different and opposing mechanisms. This conclusion was further supported by the finding that the decomposition efficiency was not significantly enhanced in the presence of the catalyst at 525 deg. C. Taken together, our study highlights the advantage of using ZSM-5 and optimizing the reaction temperature for treatment of contaminated organic solid waste. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Control of Ionomer Distribution and Porosity in Roll-to-Roll Coated Fuel Cell Catalyst Layers

As fuel cells transition from the laboratory to industrial production for vehicles and other applications there is a need to understand how manufacturing processes impact the properties and, ultimately, the performance of materials. Roll-to-roll coating enables processing at meters per second speeds with physics that can be quite different from common laboratory coating methods. In this work, we have focused on the coating of catalyst layers for proton exchange membrane fuel cells. Commonly, laboratory samples are prepared using spray coating or hand painting, which effectively coat many thin layers to achieve the desired catalyst layer thickness. This creates catalyst layers with uniform distributions of materials throughout the thickness of the full catalyst layer. In contrast, roll-to-roll methods, like slot die and gravure, coat the catalyst layer as a single wet film. As the film dries, ink constituents are able to segregate, leading to a heterogeneous distribution of materials through the thickness of the layer. It is also known that solvent and drying rate can affect the morphology of the catalyst layer. Thus, there is a need to understand how ink formulation and the drying process influence the distribution of materials and catalyst layer morphology. Here, we have explored the influence of solvent and drying rate on morphology of roll-to-roll coated catalyst layers. We show the development of the Kelvin probe method as a rapid screening technique for qualitative analysis of ionomer distribution. We also utilize nano X-ray computed tomography to visualize electrode structure and to quantify particle-size and pore-size distributions, thickness-dependent ionomer distribution, tortuosity, and effective transport properties. We find that solvent has a strong influence on ionomer distribution, with less of an effect on porosity. Conversely, drying temperature has a strong influence on porosity, but less influence on ionomer distribution. Finally, we utilize in situ fuel cell performance testing and other advanced diagnostics to quantify the impact of catalyst layer properties on fuel cell performance and demonstrate that roll-to-roll coating is capable of coating high performance catalyst layers in multi-meter lengths. have focused on the coating of catalyst layers for proton exchange membrane fuel cells. Commonly, laboratory samples are prepared using spray coating or hand painting, which effectively coat many thin layers to achieve the desired catalyst layer thickness. This creates catalyst layers with uniform distributions of materials throughout the thickness of the full catalyst layer. In contrast, roll-to-roll methods, like slot die and gravure, coat the catalyst layer as a single wet film. As the film dries, ink constituents are able to segregate, leading to a heterogeneous distribution of materials through the thickness of the layer. It is also known that solvent and drying rate can affect the morphology of the catalyst layer. Thus, there is a need to understand how ink formulation and the drying process influence the distribution of materials and catalyst layer morphology. Here, we have explored the influence of solvent and drying rate on morphology of roll-to-roll coated catalyst layers. We show the development of the Kelvin probe method as a rapid screening technique for qualitative analysis of ionomer distribution. We also utilize nano X-ray computed tomography to visualize electrode structure and to quantify particle-size and pore-size distributions, thickness-dependent ionomer distribution, tortuosity, and effective transport properties. We find that solvent has a strong influence on ionomer distribution, with less of an effect on porosity. Conversely, drying temperature has a strong influence on porosity, but less influence on ionomer distribution. Finally, we utilize in situ fuel cell performance testing and other advanced diagnostics to quantify the impact of catalyst layer properties on fuel cell performance and demonstrate that roll-to-roll coating is capable of coating high performance catalyst layers in multi-meter lengths.

30 DIRECT ENERGY CONVERSION↗

Emerging Technologies Review: Carbon Capture and Conversion to Methane and Methanol

Project 69643 Task 10 - The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report this report describes the emerging technology to capture carbon as a waste product and convert this to methane and methanol for deployment as a fuel on Air Force installations.

09 BIOMASS FUELS↗

Engineering Novosphingobium aromaticivorans to produce cis,cis -muconic acid from biomass aromatics

ABSTRACT The platform chemical cis,cis- muconic acid ( cc MA) provides facile access to a number of monomers used in the synthesis of commercial plastics. It is also a metabolic intermediate in the β-ketoadipic acid pathway of many bacteria and, therefore, a current target for microbial production from abundant renewable resources via metabolic engineering. This study investigates Novosphingobium aromaticivorans DSM12444 as a chassis for the production of cc MA from biomass aromatics. The N. aromaticivorans genome predicts that it encodes a previously uncharacterized protocatechuic acid (PCA) decarboxylase and a catechol 1,2-dioxygenase, which would be necessary for the conversion of aromatic metabolic intermediates to cc MA. This study confirmed the activity of these two enzymes in vitro and compared their activity to ones that have been previously characterized and used in cc MA production. From these results, we generated one strain that is completely derived from native genes and a second that contains genes previously used in microbial engineering synthesis of this compound. Both of these strains exhibited stoichiometric production of cc MA from PCA and produced greater than 100% yield of cc MA from the aromatic monomers that were identified in liquor derived from alkaline pretreated biomass. Our results show that a strain completely derived from native genes and one containing homologs from other hosts are both capable of stoichiometric production of cc MA from biomass aromatics. Overall, this work combines previously unknown aspects of aromatic metabolism in N. aromaticivorans and the genetic tractability of this organism to generate strains that produce cc MA from deconstructed biomass. IMPORTANCE The production of commodity chemicals from renewable resources is an important goal toward increasing the environmental and economic sustainability of industrial processes. The aromatics in plant biomass are an underutilized and abundant renewable resource for the production of valuable chemicals. However, due to the chemical composition of plant biomass, many deconstruction methods generate a heterogeneous mixture of aromatics, thus making it difficult to extract valuable chemicals using current methods. Therefore, recent efforts have focused on harnessing the pathways of microorganisms to convert a diverse set of aromatics into a single product. Novosphingobium aromaticivorans DSM12444 has the native ability to metabolize a wide range of aromatics and, thus, is a potential chassis for conversion of these abundant compounds to commodity chemicals. This study reports on new features of N. aromaticivorans that can be used to produce the commodity chemical cis,cis -muconic acid from renewable and abundant biomass aromatics.

09 BIOMASS FUELS↗

The Need for International Consensus and Acceptance of Free Released Material - 20177

World Nuclear Association (WNA) believes that the waste hierarchy is best implemented when a good compromise exists between disposal and reuse/recycling methods of valuable materials and waste generated by the nuclear industry. The rapid normalization of recycling in both domestic and industrial worlds strengthens WNA's position, as new facilities worldwide emerge providing treatment for clearance. As a foundation for reuse and recycling, the International Atomic Energy Agency (IAEA) provided international guidance on clearance (Safety Guide RSG 1.7) [1], defining associated threshold values approved by all member states. Nevertheless, despite this consensus, a lack of alignment of national regulations has occurred as countries have departed for this international guidance, leading to confusion, even between neighborhood countries. As a consequence, this discrepancy between national rules, despite industrial and technical international consensus based on radiological and environmental considerations appeared as a brake, weakening public acceptance as well as nuclear industry credibility. As a matter of fact, what is allowed in one side of a border may be forbidden on the other side. Conversely, an international consensus on clearance would promote: - Sustainability improvements, including preservation of natural and rare resources resulting from optimized recycling and reuse practices; - A broader acceptance of free released materials; - taking advantage of the available technologies worldwide in materials treatment aiming for clearance; - Increased sharing and use of methods, know-how and operators, leading to better efficiency, innovation, improvement as well as technical and financial mastery. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H+/D+ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Garashchuk, Sofiya V.↗

Enhancing biomass flowability for entrained flow Gasification: The role of densification and torrefaction

Gasification presents a key strategy in addressing future energy demands while minimizing environmental impact. This has been recognized as a promising method to convert biomass to higher value products such as biofuels or hydrogen. Among gasification technologies, high-temperature and high-pressure reactors, particularly the R-GAS® system, emerge as an advanced option boasting superior conversion efficiency. However, akin to conventional high-temperature and high-pressure gasifiers, R-GAS® necessitates small particle sizes for optimal carbon conversion, a requirement yet to be fully explored for biomass. Hence, this study investigated the effectiveness of combined mechanical and thermal preprocessing techniques in modifying the physicochemical properties of biomass to suit gasification systems. Mechanical techniques including densification and pulverization, alongside thermal techniques such as torrefaction and steam explosion, were examined. The results demonstrate that torrefaction fosters producing of uniform granular material, enhancing flowability and reducing energy requirements for pulverization compared to steam explosion. Notably, torrefied corn stover exhibited lower internal friction angles and effective cohesion (40.09 ± 0.22° and 0.56 ± 0.01 kPa, respectively) compared to steam exploded corn stover (41.87 ± 0.65° and 0.83 ± 0.06 kPa, respectively), indicative of improved flowability. Additionally, pulverization of torrefied corn stover required approximately 16 % less energy than steam exploded corn stover and 91 % less energy than raw corn stover. Furthermore, the torrefaction-induced alterations in particle size, shape, and packing densities emphasize its potential to optimize flow and handling processes for gasification. These findings underline that densification followed by torrefaction effectively addresses biomass variability, leading to more efficient and sustainable energy conversion.

09 - BIOMASS FUELS↗

Explosion behavior investigation and safety assessment of large-format lithium-ion pouch cells

We report large-format lithium-ion (Li-ion) batteries with high energy density for electric vehicles are prone to thermal runaway (or even explosion) under abusive conditions. In this study, overcharge induced explosion behaviors of large-format Li-ion pouch cells with Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 cathode at different current rates (C-rates) (0.5C, 1C, 2C) were investigated. The explosion characteristics of the cells were elucidated by discussing the evolution of the cell voltage, the surface temperature and the shock wave pressure. Generally, the whole overcharge process could be divided into four stages according to the evolution of several key parameters and the overcharge behaviors; the overcharge C-rate has a great influence on cells’ thermal behaviors. The experimental results showed that the thermal runaway process of Li-ion cells caused by overcharging consisted of two kinds of explosions, physical explosion and chemical explosion. The existence of observable negative pressure zone in the pressure curves indicated that the Li-ion cells are not a self-supplying oxygen system during the explosion. Further, the explosion dynamics parameters were matched. An explosion TNT-equivalent conversion strategy that depended on the pressure of the shock wave was utilized to evaluate the released energy and its hazards. In addition, with respect to the overcharge of Li-ion pouch cells, a safety assessment method and a safety management method were proposed based on the explosion behaviors. From the perspective of battery safety, this study is of great significance for the safety design of Li-ion cells and can provide guidance for engineers to optimize the safety function of battery packs.

25 ENERGY STORAGE↗

Chemically Controllable Porous Polymer–Nanocrystal Composites with Hierarchical Arrangement Show Substrate Transport Selectivity

Functional organic–inorganic hybrid materials with tunable properties are useful across many application areas, ranging from gas storage to electronics, flame retardants, separations, and catalysis. Combining polymers, with a suite of functional groups and conformational flexibility, and inorganic nanoparticles, with tunable surface chemistry and composition, yields hybrids with novel functional properties. Specifically, in catalysis, control of the electronic environment at a metal interface is paramount in determining the catalytic properties. In this contribution, we describe a modular process to prepare porous polymer–nanocrystal (NC) composites in a hierarchical, multilayered synthesis, in which multiple parameters can be accurately tuned: polymer functional groups and the corresponding pore structure, the polymer layer thickness, and the NC size, shape, and composition. This process provides for a variety of controlled materials with high surface area, tunable chemistry, and thermal and chemical stabilities. Furthermore, we demonstrate their utility for shape- and size-selective catalytic conversions both in oxidation and hydrogenation reactions, where they show increased selectivity by orders of magnitude compared to conventional polymer-supported metal catalysts. In light of the high degree of control in the composite structure, this method allows for the design and realization of catalysts for several reactions and reaction environments and for nanomaterials with other applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cobalt-Molybdenum Single-Layered Nanocatalysts Decorated on Carbon Nanotubes and the Influence of Preparation Conditions on Their Hydrodesulfurization Catalytic Activity

Hydrodesulfurization (HDS) of crude oil plays a vital role in the refining of petroleum products. With ever-increasing regulations restricting the allowable concentrations of sulfur in fuel, further research is required to produce more efficient and effective catalysts. Herein, we have synthesized carbon nanotube (CNT)-supported cobalt-molybdenum (CoMo) catalysts for HDS of dibenzothiophene (DBT) via Co-first and Mo-first sequential impregnation as well as co-impregnation. Spectroscopic analysis shows the formation of a CoMo catalyst with no free sulfided Co phase present. Additionally, CoMo catalysts are found to be predominantly single-layered nanocatalysts layered on the CNT support. Temperature-programmed reduction (TPR) measurements show differences in reducing temperature of the sulfided CoMo catalysts prepared by the different methods, but catalyst activities for HDS of DBT did not fully align with the TPR-predicted order. Thus, provided the reaction temperature is high enough, reducibility may not always be an adequate gauge of catalytic activity. Conversion of DBT was highest in Mo-first sequential impregnation (81.5%), followed by co-impregnation (64%) and Co-first sequential impregnation (60%) on a CNT support. Finally, while these results contrast with some others regarding the order of impregnation, we propose that the preferred impregnation order is actually support-dependent, rather than an absolute quality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗