Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nuclear structure data”

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.

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

At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Star formation in the disks of H I-rich S0 galaxies

We present the results of a H-alpha emission-line imaging survey of a sample of neutral-gas-rich S galaxies. We find evidence of disk H II regions in 14 of our sample of 32 galaxies, detect nuclear or faint diffuse circumnuclear H-alpha + forbidden N II emission in another 11 galaxies without disk H II regions, and obtain upper limits for 8 galaxies. We find a striking dichotomy between Ss with and without H II regions; either a galaxy has a number of H II regions, most often distributed into distinct rings or ringlike structures, or there are none down to detection limits equivalent to a single unreddened H II region ionized by single O stars. We find that the S0s without disk H II regions have a lower median M sub H I/L(B) than those with disk H II regions, but the distributions have a large range of dispersion. Our data suggest that S0s may lie in a regime where local threshold effects, perhaps primarily kinematic in origin, are more important in determining the star formation in these galaxies than the global stability mechanisms that recent empirical models for large-scale star formation have suggested prevail in later-type spirals.

Pogge, Richard W.↗
DOE OSTI2021

QED radiative corrections to neutrino-nucleon elastic scattering

Neutrino oscillation experiments at accelerator energies aim to establish CP violation in the neutrino sector by measuring the energy-dependent rate of $\nu_e$ appearance and $\nu_\mu$ disappearance in a $\nu_\mu$ beam. Extracting the correct oscillation rate demands control over QED radiative corrections at the percent level. Focusing on the critical charged-current neutrino-nucleon scattering process, we show that the cross section factorizes into two pieces. The first piece depends on hadron structure but is universal for $\nu_e$ and $\nu_\mu$, and hence constrained by high-statistics $\nu_\mu$ data. The second piece is nonuniversal and suffers large logarithm enhancements, but is computed to high precision using renormalization group improved perturbation theory. Our results provide a missing ingredient for the robust interpretation of current NOvA and T2K experiments, and can be applied to future experiments such as DUNE and HyperK.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Multistep Coulomb excitation of Ni 64 : Shape coexistence and nature of low-spin excitations

Here, the structure of 64 Ni, the heaviest stable Ni isotope, has been investigated via high-statistics, multistep safe Coulomb excitation to search for shape coexistence, a phenomenon recently observed in neutron-rich 66 Ni and 70 Ni as well as in doubly magic, N = 40, 68 Ni. The study was motivated by recent, state-of-the-art Monte Carlo shell-model calculations (MCSM), where a Hamiltonian with effective interactions incorporating the monopole tensor force predicts the existence of shape coexistence, also in the lower-mass 62,64 Ni isotopes. A set of transition and static E2 matrix elements for both yrast and near-yrast structures was extracted from the differential Coulomb excitation cross sections. From comparisons between the new results and MCSM as well as other shell-model calculations, a clearer picture of the structure of 64 Ni emerges. Specifically, the low-spin states are shown to be dominated by proton and neutron excitations mainly within the fp shell, with minimal contribution from the g 9/2 shape-driving neutron orbital. The agreement between experimental data and MCSM results indicates a small oblate deformation for the $0$$^{+}_{2}$ level and a spherical shape for the $0$$^{+}_{3}$ state. In addition, the small upper limit determined for the B(E2) probability of a transition associated with the decay of the recently observed 3463-keV, $0$$^{+}_{4}$ state agrees with its proposed assignment to a prolate shape, herewith providing first evidence for triple shape coexistence in a stable Ni isotope.

59 ≤ A ≤ 89↗
DOE OSTI2021

Striving to translate shale physics across ten orders of magnitude: What have we learned?

Shales will play an important role in the successful transition of energy from fossil-based resources to renewables in the coming decades. Aside from being a significant source of low-carbon intensity fuels, like natural gas, they also serve as geologic seals of subsurface formations that may be used to isolate nuclear waste, sequester CO 2 , or store intermittent energy (e.g., solar hydrogen). Despite their importance, shales pose significant engineering and environmental challenges due to their nanoporous structure and extreme heterogeneity that spans at least ~10 orders of magnitude in spatial scale. Two challenges inhibit a system-level understanding: (1) the physics of fluid flow and phase behavior in shales are poorly understood due to the dominant molecular interactions between minerals and fluids under confinement, and (2) the apparent lack of scale separation that prevents a reliable (closed) description of the physics at any single scale of observation. In this review, we focus on the latter issue and discuss scale translation, which in its broadest sense is transforming data or simulations from one spatiotemporal scale to another. While effective scale translation is not exclusive to shales, but all geologic porous media, the need for it is especially acute in shales given their high degree of heterogeneity. Classical theories like homogenization, while indispensable, fail when scales are not separated. Other methods, like numerical upscaling, scale-translate in only one direction: small to large, but not the reverse, called downscaling. However, the confluence of advances in three areas are bringing challenging problems such as shales within reach: increased computational power and scalable algorithms; high-resolution imaging and multi-modal data acquisition; and machine learning to process massive amounts of data. While these advances equip geoscientists with a wide array of experimental and computational tools, no individual tool can probe the entire gamut of heterogeneity in shales. Their effective use, therefore, requires an ability to bridge between various data types obtained at different scales. The aim of this review is to present a coherent account of computational and experimental methods that may be used to achieve just that, i.e., to perform scale translation. We provide a broader definition of scale translation, one that transcends classical homogenization and upscaling methods, but is consistent with them and accommodates notions like downscaling and data translation. After a brief introduction to homogenization, we review hybrid methods, numerical upscaling and its recent extensions, multiscale computing, high-resolution imaging, and machine learning. We place particular emphasis on multiscale computing and propose an algorithmic framework to bridge between the pore (micro) and Darcy (macro) scales. Throughout the paper, we draw comparisons between the various methods and highlight their (often hidden) similarities, differences, benefits, and pitfalls. We finally conclude with two case studies on shales that exemplify some of the methods presented.

58 GEOSCIENCES↗
DOE OSTI2026

Explainable tokamak-agnostic forecasting of fusion plasma instability via megahertz turbulent fluctuations

Scientific applications of artificial intelligence (AI) often remain limited by device-specific training and unexplained “black-box” approaches, creating fundamental barriers to cross-system generalization. This challenge is critical for nuclear fusion, where future reactors will have limited operational data for AI training. Here, we demonstrate that our neural network, trained solely on megahertz-scale turbulence measurements from one machine (DIII-D), forecasts Type-I edge localized mode (ELM) onsets in a different tokamak (KSTAR) through zero-shot weight transfer following physics-consistent preprocessing without device-specific retraining. Through an explainable AI framework combining gradient-weighted class activation mapping with physics validation, we reveal that our network can internalize physics relationships governing the ELM instabilities rather than memorizing device-specific patterns. The network perceives spatiotemporal features that correlate consistently with independently calculated instability growth rates, magnetohydrodynamic stability limits, and pedestal structure dynamics. Statistical analyses of dimensionally-reduced saliency features reveal the identical triangular features between the saliency representations, instability growth rates, and prediction probability across tokamaks, providing evidence that our forecasting system can show tokamak-agnostic generalization. This work contributes to a foundation for explainable scientific AI systems, where cross-system developments are essential for transcending traditional domain-specific constraints.

AI↗
DOE OSTI2022

Reinvestigation of the level structures of the N=49 isotones 89 Zr and 91 Mo

Here, excited states of 89 Zr and 91 Mo have been investigated using the fusion reaction 6 Li+ 89 Y at beam energy of 34 MeV. Based on new experimental data, about 16 (13) new transitions have been added to the level scheme of 89 Zr ( 91 Mo). The level structures are investigated in the framework of the spherical-basis shell model using the effective interactions JUN45 and GWBXG. Reasonable agreement is obtained between the experimental results and the calculations. The calculated results indicate the newly proposed states are characterized by proton excitations from the 1f 5/2 , 2p 3/2 , 2p 1/2 orbits to the high-j 1g 9/2 orbit. The systematic features of low lying states in the N = 49 isotones are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

High-resolution absorption spectroscopy of room-temperature and jet-cooled ammonia between 59,000 and 93,000 cm -1

Here, we present new high-resolution photoabsorption spectra of ammonia spanning the region between 59,000 cm -1 and 93,000 cm -1 that were recorded by using the Fourier Transform Spectrometer at the Synchrotron SOLEIL. This region extends from just above the Franck-Condon envelope for the $\tilde{A}$ 1 $A$ 2 " ← $\tilde{X}$ 1 $A$ 1 ' transition to well above the NH 3 + $\tilde{X}$ + 2 $A$ 2 " ionization threshold. The spectra were recorded at a measured resolution of 0.23 cm -1 in both a room-temperature cell (293 K) and in a slit-jet supersonic expansion (~70 K). The absolute photoabsorption cross section with an uncertainty of ±5% is also reported for the room-temperature spectrum. The present resolution is a factor of 10 – 100 times higher than in other recently reported broad band spectra of ammonia, and many of the observed bands show partially resolved rotational structure. We have attempted to assign this structure for a number of these bands. The oscillator strengths extracted from the data are in good agreement with previous measurements but, in the case of structured bands, the present higher resolution measurements return higher peak absorption cross sections, that increase further when the sample is cooled. The present higher resolution spectra suggest that a number of previous vibronic band assignments that were based on quantum defect considerations may require some revision. Finally, we discuss the substantial differences between the photoabsorption and photoionization data just above the first ionization threshold.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

A = 3 ( e , e ' ) x B ≥ 1 cross-section ratios and the isospin structure of short-range correlations

We study the relation between measured high-x B , high-Q 2 , helium-3 to tritium, (e,e') inclusive-scattering cross-section ratios and the relative abundance of high-momentum neutron-proton (np) and proton-proton (pp) short-range correlated (SRC) nucleon pairs in three-body (A=3) nuclei. In this study, analysis of this data using a simple pair-counting cross-section model suggested a much smaller np/pp ratio than previously measured in heavier nuclei, questioning our understanding of A=3 nuclei and, by extension, all other nuclei. Here we examine this finding using spectral-function-based cross-section calculations, with both an ab initio A=3 spectral function and effective Generalized Contact Formalism (GCF) spectral functions using different nucleon-nucleon interaction models. The ab initio calculation agrees with the data, showing good understanding of the structure of A=3 nuclei. An 8% uncertainty on the simple pair-counting model, as implied by the difference between it and the ab initio calculation, gives a factor of 5 uncertainty in the extracted np/pp ratio. Thus we see no evidence for the claimed "unexpected structure in the high-momentum wavefunction for hydrogen-3 and helium-3."

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Plutonium Dedicated Surface Probe Microscopy Capability

An atomic force microscope (AFM) equipped with gas dosing capabilities and a scanning tunneling microscope (STM) housed within a vacuum chamber with Pu sputtering capabilities and the potential for rapid heating via electron bombardment have been devised for investigations of Pu surface aging (such as oxidation, corrosion, and self-irradiation damage), reactivity, and rapid heating. These instruments are capable of probing Pu surface areas ranging from a fractions of nm2 (STM) to hundreds of μm2 (AFM) to obtain three dimensional imaging of surface microstructure and morphology, as well as mapping of the local electronic structure (i.e., the occupied and unoccupied electronic states), surface chemical, and mechanical properties. A detailed description of our surface probe microscopy (SPM) capability, specifically designed for handling of Pu coupons is given in the references. In FY20, four tasks have been undertaken: Resumed maintenance of Pu AFM and modification of STM capabilities including calibration, annual measurement of Pu surface, and implementation of additional instrumentation for rapid heating effort; Analyzed AFM FY19 gas dosing experiment data of 7 at% gallium-stabilized δ-phase Pu (δ-Pu) coupon; Determined the direction of future gas dosing experiments to investigate reversibility of surface features; and, Published a paper titled "Effects of ion sputtering on plutonium surfaces" in the Journal of Nuclear Materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

Molten salts play a crucial role in advancing Generation IV nuclear energy technology, with chloride-based salts like NaCl-UCl 3 garnering significant attention due to their distinctive properties. However, the corrosive nature of molten salts causes the dissolution of chromium (Cr), leading to the formation of CrCl 2 and CrCl 3 species in molten chlorides. Moreover, the radioactive decay of nuclear fuel gives rise to fission products, including Cs, Sr, and I chlorides. The first part of this report presents a comprehensive study utilizing ab initio molecular dynamics (AIMD) simulations to investigate the properties of eutectic NaCl-UCl 3 molten salt in the presence of corrosion products (CrCl 2 and CrCl 3 ) and fission product (CsCl). The study focuses on essential structural and thermophysical properties such as density, mixing energy, coordination numbers (CN), and Radial Distribution Functions (RDF) of the salts with varying compositions of corrosion products and fission product, covering a range from 0% to 13.5%. The results offer valuable insights into the behavior of corrosion and fission products in uranium-based molten salts, providing essential data that can be used as input to the MTDB-TC and MSTDB-TP property databases being developed by the NEAMS program. Due to their favorable characteristics such as low melting points, high boiling points, and low costs, MgCl 2 +NaCl+KCl (MNK) eutectic salts have recently attracted attention as high-temperature heat transfer fluids. The incorporation of LiCl into MNK salts can further reduce their melting points and increase their specific heat capacities, which is de- sirable for high-temperature heat transfer applications. The second part of this report presents the development and validation of a new shell-model potential for the MgCl 2 +NaCl+KCl+LiCl system, which captures the polarization of Cl anions. The extensive comparison with experimental data and AIMD simulations demonstrates the accuracy and reliability of the potential. Furthermore, using this potential, we elucidate the intricate network structure in MNK eutectic salts that is formed through polyhedron sharing. This research contributes to a fundamental understanding of the atomic structures and thermophysical properties of multi-component molten salts, which is crucial for future development of heat transfer fluids for applications in molten salt reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Specifications of FIPD Fission Gas Release Data

All fission gas release data stored in the Fuels Irradiation & Physics Database (FIPD) was originally measured using the Gas Assay, Sample and Recharge (GASR) System in the Hot Fuel Examination Facility (HFEF). It is therefore called GASR data in FIPD. During the measurement of a sample, such as an irradiated EBR-II fuel element/capsule, a pinhole-sized region near the top of the element plenum was melted by a laser. Plenum gas then expanded into a calibrated volume (note: in this document, “sample” and “capsule/element” are used interchangeably consistent with GASR documents in FIPD). The pressure rise in the volume was recorded. Helium backfilling and expansion was then performed to determine the sample (e.g., fuel element plenum) volume using Boyle’s Law and assuming ideal gas behavior at constant temperature. With the plenum volume and the recorded pressure rise, the sample (e.g., fuel element plenum) pressure was derived with assumption of ideal gas law behavior. The plenum volume and pressure as well as the cladding temperature during the measurement were collected (GASR data in FIPD). Other records associated with the fission gas release data include: raw GASR data records including volumes and post-puncture pressures of seal head/sealing head and manifold, calibration data, backfilling gas pressure data, and the data analysis records. A sample(s) of the fission gas released from the plenum was collected by the GASR system into sample bottles. The chemical and isotopic composition of the gas sample was analyzed separately from GASR data, and will be discussed in a separate specification. The plenum volume, pressure, and cladding temperature during the measurement are typically utilized to determine the number of moles of gas in the plenum. This quantity is often compared to the number of moles of gas generated by fission events. However, calculating these values and their associated uncertainty is beyond the scope of this document, as it necessitates additional assumptions. The most important document to understand the FIPD fission gas data is the GASR operational manual (title: Gas Assay, Sample and Recharge System (GASR) operation and maintenance manual, HFEF/N OMM 4381, DOC. NO. W0018-0032-ES-00). This manual provides: (1) description of the GASR and the functions of each component (laser drilling, welding, seal head/sealing head, manifold, vacuum system, sample system, purge and gas tag system, etc.); (2) step-by-step guidance on calibrations, operations, and measurements; and (3) maintenance procedures and other details relating to the structure and operation of the GASR. Note that the original GASR operated until 2020. A new GASR with the same design and measurement methodology was installed in 2021. The specifications of the GASR presented on the HFEF website at this time are consistent with the ones given in the operational manual. The methods to calculate the plenum volume and pressures were not included in the operational manual, but were recorded in the legacy data analysis files. Details of the methods are given in Chapter 3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Multiphenomenology explosion monitoring (MultiPEM): a general framework for data interpretation and yield estimation

SUMMARY An underground nuclear explosion (UNE) couples mechanical energy into crustal rock, which propagates as seismic and acoustic waves. These different physical phenomena transport, by different pathways, to standoff detectors at varying distances. The transport pathways attenuate the original signal but in different ways. Enabled by correct statistical weighting, signal attenuation models can be used to combine these disparate sensor data to estimate the yield of an UNE. Contemporaneous statistical models, used in yield estimation, can be improved with an advanced partition of error for these physical signal propagation models. We present an advanced multivariate approach to error modelling of multiphenomenology physical signatures. In addition to measurement error, our error model represents physical model biases as random with a physics-based covariance structure. To illustrate this proposed framework, we demonstrate the estimation of explosion yield using openly available seismic and acoustic data from chemical single-point explosions.

Williams, Brian J.↗
DOE OSTI2020

Determining Cs-137 Background body burdens for Wild Pigs At Savannah River Site

Savannah River Site (SRS) is a unique U.S. Department of Energy facility in that most of the 310-square miles of land has not be industrialized since operations began in 1953. This has allowed abundant, undisturbed vegetation structure to exists as well as an increase in herd sizes among wildlife populations onsite. Cs-137 is widespread across SRS due to the production of nuclear materials, but is mostly from global atmospheric fallout from nuclear weapons testing. Due to most of SRS being undisturbed land, the concentrations of Cs-137 are higher on site than off site. The SRS began conducting annual deer harvests that were open to the public beginning in 1965. All animals harvested during these hunts are monitored for Cs-137, which is measured using a Sodium Iodide detector. There has been an effective method for calculating the background Cs-137 body burden for the deer population at the SRS, developed by Gaines and Novak using data collected during hunts and gamma overflight data to determine the areas contaminated by site activities. For animals that have a Cs-137 concentration above the established background level, a dose is assigned to the hunter. By applying the same method for wild pigs using data collected from hunts, gamma overflight, and developing a site-specific home range of wild pigs, we were able to calculate the Cs-137 background body burden concentrations of wild pigs on site. Objectives: Develop site-specific home range for wild pigs at SRS; Determine the average concentrations of Cs-137 in wild pigs from background; Use Gaines and Novak method for determining background Cs-137 body burdens wild pigs on SRS. Methods and Materials: Development of site-specific home range of wild pigs was determined to be 2.5 miles using: Four studies conducted between 1969 and 1992 for the SRS wild pig population. (Mayer and Brisbin) The background compartments were determined using: Gamma overflight data showing contaminated areas; Site-specific home range of the wild pigs. Results and Conclusion: All data were generated through the JMP software to provide a histogram and summary statistics. The estimate of an upper tolerance limit for the background contamination with 95% confidence is 1.965 pCi/g for the wild pigs. This means that for wild pigs on SRS from the background compartments are expected to have Cs-137 concentrations of less than 1.965 pCi/g. The current background for the deer is 2.59 pCi/g. For the background compartments Cs-137 concentrations from 2012-2018: Mean: 0.815 pCi/g, Maximum: 2.341 pCi/g, Minimum: -0.704 pCi/g.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Damage progression and failure of SiC/SiC composite tubes under hard-contact radial expansion

The response of silicon carbide (SiC) fiber-reinforced SiC matrix (SiC/SiC) composite cladding to mechanical interaction with fissile fuel is a knowledge gap that must be overcome to design and assess SiC-based cladding systems for advanced nuclear applications. This study developed the relevant mechanical testing capability and identified the failure behavior and the critical microstructural features and processing defects. Sections of SiC composite tube were subjected to a modified expansion-due-to-compression (EDC) test in an X-ray computed tomography microscope: a polyurethane plug pressed surrogate Al 2 O 3 into the inner walls of the SiC/SiC composite tubes to achieve hard contact. A pure EDC test with just a polyurethane plug was also performed as a reference. Through the use of displacement fields, digital volume correlation revealed inhomogeneous deformation fields in the tubes, even for pure EDC, which was related to the inherent defects in the structure. Deep learning–aided segmentation and systematic data analysis revealed that the presence of inhomogeneous deformation applied by the hard contact was exaggerated by the presence of inner surface imperfections left behind from the matrix densification process. In conclusion, the findings provide insights into the applications, highlighting the necessity for improvements in inner surface roughness and the incorporation of localized contacts in pellet–cladding mechanical interaction computational models.

Composites↗
DOE OSTI2020

Reexamination of isoscalar giant resonances in 12 C and 93 Nb through 6 Li scattering

Inelastic Li 6 scattering at 100 MeV/u on C 12 and Nb 93 has been measured with the high-resolution magnetic spectrometer Grand Raiden. The magnetic-rigidity settings of the spectrometer covered excitation energies from 10 to 40 MeV and scattering angles in the range 0 ° < θ lab. < 2 ° . The isoscalar giant monopole resonance was selectively excited in the present data. Measurements free of instrumental background and the very favorable resonance-to-continuum ratio of Li 6 scattering allowed for precise determination of the E 0 strengths in C 12 and Nb 93 . Additionally, it was found that the monopole strength in C 12 exhausts 52 ± 3 (stat.) ± 8 (sys.) % of the energy-weighted sum rule (EWSR), which is considerably higher than results from previous α -scattering experiments. The monopole strength in Nb 93 exhausts 92 ± 4 (stat.) ± 10 (sys.) % of the EWSR, and it is consistent with measurements of nuclei with mass number of A ≈ 90 . Such comparison indicates that the isoscalar giant monopole resonance distributions in these nuclei are very similar, and no influence due to nuclear structure was observed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

NSUF Report EBSD analyses on metallic fuel samples: Tips and improvements in sample preparation

EBSD (Electron Backscatter Diffraction) is an analytic technique used to evaluate the microstructure of a specimen. It can be used to evaluate interesting crystallographic data ranging from grains size to grain orientation, from grain boundaries to stresses. Moreover, in the field of nuclear materials EBSD can aid in estimating properties important for reactor performance, such as dislocation and residual strain [1]. EBSD patterns are generated by focusing a stationary electron gun on the specimen and detecting the backscatter electrons that satisfy Bragg conditions, and thus are diffracted by the crystal planes forming the so called Kikuchi bands. These bands correspond to each of the lattice diffracting crystal planes and are detected on a phosphor screen via a low-light CCD camera [2]. The patterns are generated within a small interaction volume located at a depth of less than 50-100 nm. Because of this, the data quality is extremely sensitive to the integrity of the crystallographic lattice order at the surface of the sample and thus to sample preparation and to oxidation [3]. While conventional sample preparation methods are widely used in materials science, they often do not lead to quality electron backscatter patterns needed for the characterization of nuclear materials [4]. This has been related by many authors to the challenges associated with handling radiological specimens, their rapid oxidation, and artifacts in such samples (e.g. high number of defects, precipitates and/or porosities) [4-8]. EBSD, however, can be an invaluable technique to evaluate microstructural evolution during fabrication and after irradiation at the required mesoscale for model and simulation. It also provides important information on grain structure necessary to understand irradiation effect, such as grain subdivision. Thus, it is of paramount importance to further the application of this technique to nuclear materials and especially irradiated fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗