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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Flow and thermal modelling of the argon volume in the DarkSide-20k TPC

The DarkSide-20k dark matter experiment, currently under construction at LNGS, features a dual-phase time projection chamber (TPC) with a ∼ 50 t argon target from an underground well. At this scale, it is crucial to optimise the argon flow pattern for efficient target purification and for fast distribution of internal gaseous calibration sources with lifetimes of the order of hours. To this end, we have performed computational fluid dynamics simulations and heat transfer calculations. The residence time distribution shows that the detector is well-mixed on time-scales of the turnover time (∼ 40 d). Notably, simulations show that despite a two-order-of-magnitude difference between the turnover time and the half-life of 83m Kr of 1.83 h, source atoms have the highest probability to reach the centre of the TPC 13 min after their injection, allowing for a homogeneous distribution before undergoing radioactive decay. We further analyse the thermal aspects of dual-phase operation and define the requirements for the formation of a stable gas pocket on top of the liquid. We find a best-estimate value for the heat transfer rate at the liquid-gas interface of 62 W with an upper limit of 144 W and a minimum gas pocket inlet temperature of 89 K to avoid condensation on the acrylic anode. This study also informs the placement of liquid inlets and outlets in the TPC. The presented techniques are widely applicable to other large-scale, noble-liquid detectors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Predicting Deposition Rate and Closing the Loop on Aerosol Jet Printing with In‐Line Light Scattering Measurements

Aerosol jet printing is a compelling noncontact, digital manufacturing technology for flexible, hybrid, and conformal electronics, but batch‐to‐batch variability and process drift inhibit systematic study and translation to production environments. Emerging measurement techniques for the aerosol volume fraction, a key parameter governing deposition rate, have shown promise for real‐time response, including a recent demonstration of human‐in‐the‐loop control. By integrating improved light scattering measurements with custom software, a robust environment for real‐time monitoring is established and fully automated closed‐loop control over the deposition rate during printing is enabled. The physical basis for scattering measurements as a feedback source is examined and the quantitative insight this provides for ink development and fundamental process studies is highlighted. Three candidate process variables for closed‐loop control, namely the atomizer voltage, carrier gas flow rate, and print speed, are then evaluated. The atomizer voltage demonstrates the best extended duration validity because it addresses atomization variability directly, but carrier gas flow rate and print speed provide faster and more deterministic responses. This methodology is then demonstrated for electrical properties using a silver nanoparticle ink, maintaining 98% of printed patterns within 10% of the mean resistance value over 3 h of printing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Role of Structural Defects in the Water Adsorption Properties of MOF-801

The nanoporous and tunable nature of metal–organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their structural defects and how defects influence adsorption thermodynamics remains limited to date. In this work, by employing Monte Carlo techniques and first-principle density functional theory calculations, we investigate the effect of defects on the water adsorption properties in MOF-801 structures at an atomic level. Our calculations show that the adsorption isotherm in perfect MOF-801 (without defects) greatly deviates from that measured experimentally. With the introduction of defects with a high density, a reasonably good agreement can be achieved, suggesting that a high defect density in MOF-801 may be responsible for its hydrophilic adsorptive behaviors. Further, water adsorption properties in MOF-801 structures are found to depend on the spatial configuration of defects, and water condensation in nanoporous MOF-801 is identified to occur preferentially along the $\langle$110$\rangle$ direction. Detailed structural characteristics (accessible volume, etc.) of MOF-801 structures and the adsorption energetics of water in the frameworks are also studied and correlated with the computed adsorption isotherms. Our findings reveal important insights into the role of defects, offering a microscopic picture to help facilitate the rational design of better MOFs for water adsorption applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Ba 6 Cu 31 Te 22 ( A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity

In this study, hree polyanionic tellurides, ABa 6 Cu 31 Te 22 (A = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic Pa$\overline{3}$ space group with a Wyckoff sequence of d 10 c 2 b 1 and large unit cell volumes of over 5500 Å 3 . The structures feature a framework of [CuTe 4 ] tetrahedra and [CuTe 3 ] trigonal pyramids with disorder in the Cu sites. The polyanionic frameworks have large square antiprism and cuboctahedral voids where Ba and alkali metal cations are situated, forming [BaTe 8 ] and [ATe 12 ], respectively. The overall compositions are close to being charge balanced. The large [ATe 12 ] cuboctahedra allowed for significant anisotropic displacement of the A cations, as observed from both single crystal X-ray diffraction and heat capacity studies. Alkali cations rattling together with Cu atom displacement and disorder leads to the dispersion of phonons, thus softening the lattice and subsequently reducing the thermal conductivity. Evaluations of the electronic band structure revealed the occurrence of a narrow bandgap together with the presence of a flat band near the valence band maximum, giving rise to the high thermopower. The Cs and Rb analogues show a slope change in the temperature dependence of electrical resistivity around room temperature, which is typical for semimetals or degenerate semiconductors. For the as-synthesized and unoptimized materials, high values of the thermoelectric figure-of-merit of ~0.2 were observed at 623 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter

Polyacrylonitrile (PAN)/carbon nanotube (CNT) composites are used as precursors for ultrastrong and lightweight carbon fibers. However, insights into the structure at the nanoscale and the relationships to mechanical and thermal properties have remained difficult to obtain. In this study, molecular dynamics simulation with accurate potentials and available experimental data were used to describe the influence of different degrees of PAN preorientation and CNT diameter on the atomic-scale structure and properties of the composites. The inclusion of CNTs in the polymer matrix is favored for an intermediate degree of PAN orientation and small CNT diameter whereas high PAN crystallinity and larger CNT diameter disfavor CNT inclusion. The glass transition at the CNT/PAN interface involves the release of rotational degrees of freedom of the polymer backbone and increased mobility of the protruding nitrile side groups in contact with the carbon nanotubes. The glass-transition temperature of the composite increases in correlation with the amount of CNT/polymer interfacial area per unit volume, i.e., in the presence of CNTs, for higher CNT volume fraction, and inversely with CNT diameter. The increase in glass-transition temperature upon CNT addition is larger for PAN of lower crystallinity than for PAN of higher crystallinity. Interfacial shear strengths of the composites are higher for CNTs of smaller diameter and for PAN with preorientation, in correlation with more favorable CNT inclusion energies. The lowest interfacial shear strength was observed in amorphous PAN for the same CNT diameter. PAN with ~75% crystallinity exhibited hexagonal patterns of nitrile groups near and far from the CNT interface which could influence carbonization into regular graphitic structures. The results illustrate the feasibility of near-quantitative insights into macroscale properties of polymer/CNT composites from simulations of nanometer-scale composite domains. Guidance is most effective when key assumptions in experiment and simulation are closely aligned, such as exfoliation versus bundling of CNTs, size, type, potential defects of CNTs, and precise measures for polymer crystallinity.

Materials Science↗
DOE OSTI2013

Quantitative comparison between PGNAA measurements and MCNP calculations in view of the characterization of radioactive wastes in Germany and France

The Forschungszentrum Juelich GmbH (FZJ), together with the Aachen University Rheinisch-Westfaelische Technische Hochschule (RWTH) and the French Alternative Energies and Atomic Energy Commission (CEA Cadarache) are involved in a cooperation aiming at characterizing toxic and reactive elements in radioactive waste packages by means of Prompt Gamma Neutron Activation Analysis (PGNAA). The French and German waste management agencies have indeed defined acceptability limits concerning these elements in view of their projected geological repositories. A first measurement campaign was performed in the new Prompt Gamma Neutron Activation Analysis (PGNAA) facility called MEDINA, at FZJ, to assess the capture gamma-ray signatures of some elements of interest in large samples up to waste drums with a volume of 200 liter. MEDINA is the acronym for Multi Element Detection based on Instrumental Neutron Activation. This paper presents MCNP calculations of the MEDINA facility and quantitative comparison between measurement and simulation. Passive gamma-ray spectra acquired with a high purity germanium detector and calibration sources are used to qualify the numerical model of the crystal. Active PGNAA spectra of a sodium chloride sample measured with MEDINA then allow for qualifying the global numerical model of the measurement cell. Chlorine indeed constitutes a usual reference with reliable capture gamma-ray production data. The goal is to characterize the entire simulation protocol (geometrical model, nuclear data, and postprocessing tools) which will be used for current measurement interpretation, extrapolation of the performances to other types of waste packages or other applications, as well as for the study of future PGNAA facilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Specific features of the ion-beam synthesis of Ge nanocrystals in SiO{sub 2} thin films

The systematic features of the formation of Ge nanocrystals in SiO{sub 2} thin films implanted with Ge{sup +} ions and then subjected to high-temperature annealing (1130°C) are studied in relation to hydrostatic pressure. It is established that annealing at atmospheric pressure is accompanied by the diffusion of Ge atoms from the implantation region to the Si substrate and does not induce the formation of Ge nanocrystals. An increase in pressure during annealing yields a deceleration in the diffusion of germanium into silicon and is accompanied by the formation of twinned lamellae at the Si/SiO{sub 2} interface (at pressures of ~10{sup 3} bar) or by the nucleation and growth of Ge nanocrystals (at pressures of ~10{sup 4} bar) in the SiO{sub 2} film. The results are discussed on the basis of the concept of a change in the activation volume of the formation and migration of point defects under conditions of compression.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Auroral excitation of the N2 2P(0,0) and VK(0,9) bands

The low-energy secondary electron flux caused by auroral electron precipitation is examined using data from the Atmosphere Explorer C satellite. An energetic electron transport algorithm is used to compute the differential electron flux produced by measured primaries. Emissions of N2 in the 2P(0,0) band at 337 nm and the VK(0,9) band at 335 nm predicted by the model are compared with photometric observation of their combined volume emission rate altitude profile made by the visible airglow experiment. Reasonable correspondence between model and measurement is obtained. Ratios of emissions at 337 nm and 630 nm to the N2(+) 1N(0,0) band at 428 nm are also studied. It is concluded that the 337/428 nm ratio responds to changes in the characteristic energy of primary auroral electrons only insofar as part of the 337 nm brightness is due to N2 VK(0,9) emission. The 630/428 nm ratio, which is strongly dependent on characteristic energy, also varies significantly with changes in atomic oxygen density.

Solomon, Stanley C.↗
NASA NTRS1995

Tidal influence on O(1S) airglow emission rate distributions at the geographic equator as observed by WINDII

WINDII, the Wind Imaging Interferometer on the Upper Atmosphere Research Satellite, observes winds, temperatures and emission rates in the upper mesosphere and thermosphere. In this paper we report on nighttime observations of the vertical distribution of the O(1S) 557.7 nm emission near the geographic equator for March/April, 1993. The airglow volume emission rate distribution is found to be strongly dependent on local time. Beginning at dusk, an intense airglow emission layer descends from a mean altitude of 95 km, reaching 89 km by midnight after which the emission rapidly decays. Shortly after midnight it reappears weakly at a higher altitude and remains at this level as the emission rate gradually increases towards dawn. This strong local time dependence leads us to conclude that the effect is tidally driven. Comparison with the Forbes (1982a,b) model suggest that total density perturbations and changes in the atomic oxygen mixing ratio may the cause of the changes in emission rate distribution between dusk and midnight. The reappearance of the emission after midnight may be caused by downward winds bringing oxygen-rich air from above.

Shephere, G. G.↗
DOE OSTI2024

Real-Time Atomic-Scale Structural Analysis Resolves the Amorphous to Crystalline CaCO 3 Mechanism Controversy

Amorphous calcium carbonate (ACC) occurs as a precursor to geological and biogenic calcium carbonate (CaCO 3 ), yet its transformation pathways and reaction mechanisms remain inconsistent and controversial. In this study, we investigated the transformation of ACC to calcite under both solution and dry conditions, in the presence and absence of impurity ions, utilizing operando time-resolved synchrotron X-ray diffraction (TRXRD) and reactive transport modeling. Results demonstrate that TRXRD techniques allow us to differentiate dissolution-reprecipitation versus solid-state transformation mechanisms for amorphous to crystalline phase transitions. Specifically, we observe that in environments with abundant water, ACC transforms to calcite through a dissolution-reprecipitation mechanism. This features an activation energy of 63 ± 2 kJ/mol and unit cell volume contraction during calcite crystal growth. Conversely, under water-limited conditions, ACC to calcite transformation proceeds via a solid-state transformation mechanism, with an activation energy of 210 ± 2 kJ/mol, three times greater than the dissolution-reprecipitation route, and a unit cell expansion during crystalline calcite growth. Further, to illustrate the magnitude of these effects, the rates of calcite growth were similar during dissolution-reprecipitation at 3 °C [0.00207(35) s –1 ] and solid-state transformation at 280 °C [0.00134(11) s –1 ]. Moreover, the incorporation of an impurity, strontium, significantly retards the rate of calcite growth while expanding its unit cell but whose incorporation is history dependent. Reactive transport modeling of the dissolution–precipitation kinetics suggests that ACC must be dissolving as compact aggregates. These various transformation mechanisms drive diverse geological and biological carbonate formations, impacting their use as paleoenvironmental markers and functional materials synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A comment on the position dependent diffusion coefficient representation of structural heterogeneity

Experimental studies of the variation of the mean square displacement (MSD) of a particle in a confined colloid suspension that exhibits density variations on the scale length of the particle diameter are not in agreement with the prediction that the spatial variation in MSD should mimic the spatial variation in density. The predicted behavior is derived from the expectation that the MSD of a particle depends on the system density and the assumption that the force acting on a particle is a point function of position. The experimental data are obtained from studies of the MSDs of particles in narrow ribbon channels and between narrowly spaced parallel plates and from new data, reported herein, of the radial and azimuthal MSDs of a colloid particle in a dense colloid suspension confined to a small circular cavity. In each of these geometries, a dense colloid suspension exhibits pronounced density oscillations with spacing of a particle diameter. We remove the discrepancy between prediction and experiment using the Fisher-Methfessel interpretation of how local equilibrium in an inhomogeneous system is maintained to argue that the force acting on a particle is delocalized over a volume with radius equal to a particle diameter. Our interpretation has relevance to the relationship between the scale of inhomogeneity and the utility of translation of the particle MSD into a position dependent diffusion coefficient and to the use of a spatially dependent diffusion coefficient to describe mass transport in a heterogeneous system.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Mechanochemistry of Phosphorus and Arsenic Alloys for Visible and Infrared Photonics

Incorporating few‐layer 2D phosphorus–arsenic alloys (PAs) into optoelectronic devices requires a synthesis technique that allows control of the alloy composition while producing volumes of material suitable for application development such as photodetectors, solar cells, and lasers. With that goal in mind, high‐energy ball milling allows production of both orthorhombic (o‐PAs) and trigonal (t‐PAs) alloys by reacting red phosphorus and metallic arsenic powders. The synthesis follows a two‐step process in which arsenic rapidly reacts with red phosphorus to first produce t‐PAs followed by a slower phase transformation into o‐PAs; synthesis time and overall conversion rate are slightly enhanced by the presence of arsenic. Optical measurements on exfoliated alloys at the few‐layer atomic limit of the 2D PAs reveal emission spanning from the visible (≈1.9 eV) into the near‐infrared region, covering a broad application space. Rapid powder synthesis within a closed system for stochiometric control of the solid‐solution PAs alloys combined with solution‐based exfoliation opens up opportunities for a whole new class of optoelectronic devices based on PA nanomaterials.

Pedersen, Samuel V.↗
DOE OSTI2016

Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N{sub 2} and 20% O{sub 2}) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10{sup 13 }cm{sup −3} is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the flash application, the electrons are thermalized and their concentration has decreased from about 10{sup 13 }cm{sup −3} down to about 10{sup 12 }cm{sup −3} leaving positive and negative ionised species and atomic radicals whose recombination characteristic times are much longer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

WHEELS OF FIRE. IV. STAR FORMATION AND THE NEUTRAL INTERSTELLAR MEDIUM IN THE RING GALAXY AM0644-741

We combine data from the Australia Telescope National Facility and Swedish ESO Submillimeter Telescope to investigate the neutral interstellar medium (ISM) in AM0644-741, a large and robustly star-forming ring galaxy. The galaxy's ISM is concentrated in the 42 kpc diameter starburst ring, but appears dominated by atomic gas, with a global molecular fraction (f{sub mol}) of only 0.062 {+-} 0.005. Apart from the starburst peak, the gas ring appears stable against the growth of gravitational instabilities (Q{sub gas} = 3-11). Including the stellar component lowers Q overall, but not enough to make Q < 1 everywhere. High star formation efficiencies (SFEs) follow from the ring's low H{sub 2} content. AM0644-741's star formation law is highly peculiar: H I obeys a Schmidt law while H{sub 2} is uncorrelated with star formation rate density. Photodissociation models yield low volume densities in the ring, especially in the starburst quadrant (n {approx} 2 cm{sup -3}), implying a warm neutral medium dominated ISM. At the same time, the ring's pressure and ambient far-ultraviolet radiation field lead to the expectation of a predominantly molecular ISM. We argue that the ring's high SFE, low f{sub mol} and n, and peculiar star formation law follow from the ISM's {approx}> 100 Myr confinement time in the starburst ring, which amplifies the destructive effects of embedded massive stars and supernovae. As a result, the ring's molecular ISM becomes dominated by small clouds, causing M{sub H{sub 2}} to be significantly underestimated by {sup 12}CO line fluxes: in effect, X{sub CO} >> X{sub Gal} despite the ring's {>=}solar metallicity. The observed H I is primarily a low-density photodissociation product, i.e., a tracer rather than a precursor of massive star formation. Such an 'over-cooked' ISM may be a general characteristic of evolved starburst ring galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Line emission from clumpy photodissociation regions

A theoretical parameter study of dense photodissociation regions is presented. It is found that when the gas density is sufficiently high relative to the FUV flux, self-shielding of the molecules can move the C(+)/CO and H/H2 atomic-molecular transitions close to the surfaces of the molecular cloud, where they can feel the full effect of heating by the FUV radiation field. For n of 100,000/cu cm, collisional deexcitation of the FUV-pumped H2 can move the lower levels toward the LTE, producing line ratio resembling those of shocked regions for these low-v levels, while the high-v level line ratios retain a 'fluorescent' value. Appreciable emission in high-J transitions of CO originates in this warm molecular gas. Comparison with observations suggests that a small volume filling factor of high density clumps embedded within a moderate density interclump medium are a common phenomenon in photodissociation regions.

Burton, Michael G.↗
DOE OSTI2018

Nanochannel structures in W enhance radiation tolerance

Developing high performance plasma facing materials (PFMs) is one of the greatest challenges for fusion reactors, because PFMs face unprecedented harsh environments including high flux plasma exposure, fast neutron irradiation and large transmutation gas. Tungsten (W) is considered as one of the most promising PFMs. Rapid accumulation of helium (He) atoms in such environments can lead to the He bubbles nucleation and even the formation of nano- to micro-scale “fuzz” on W surface, which greatly degrade the properties of W itself. The possible ejection of large W particulates into the core plasma can cause plasma instabilities. In this paper, we present a new strategy to address the root causes of bubble nucleation and “fuzz” formation by concurrently releasing He outside of W matrix through the nano-engineered channel structure (nanochannels). Comparing to ordinary bulk W, nanochannel W films with high surface-to-volume ratios are found to not only delay the growth of He bubbles, but also suppress the formation of “fuzz” (less than a half of the “fuzz” thickness formation in bulk W). Finally, molecular dynamic (MD) simulation results elucidate that low vacancy formation energy and high He binding energy in the nanochannel surface effectively help He release and affect He clusters distribution in W during He ion irradiation.

"fuzz"↗
DOE OSTI2023

In-situ observation of single-phase compositionally-complex oxide formation during high-pressure and high-temperature synthesis

Compositionally-complex oxides (CCOs) with equal or non-equal atomic ratios of multi-principal cations are single-phase solid solutions and possess unique structural characteristics and correlated possibilities for tailorable and exceptional functionalities. However, breakdown of single-phase structure and phase separation impair widespread adoption of CCOs under in-service environments. Here, in-situ phase transformation during high-pressure and high-temperature synthesis of an exemplary CCO (CeZrHf) 0.852 (YbY) 0.148 O 2-δ is for the first time clarified by using synchrotron X-ray energy dispersive diffraction. During synthesizing at ~4.5 GPa inside a large-volume press, ZrO 2 and HfO 2 gradually initiate lattice diffusion as monoclinic (022) and (220) peaks collapse and merge completely at 973 K; CeO 2 starts diffusing as the dramatic intensity change of cubic (220) peak above 1073 K, causing a metastable phase formation; single-phase solid solution ultimately forms at 1673 K. Importantly, the results revealed provide in-depth understanding of phase transformation dynamics and insights for novel design paradigm of CCOs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Isotope effects on the high pressure viscosity of liquid water measured by differential dynamic microscopy

In this paper, differential dynamic microscopy is performed in diamond anvil cells to measure the viscosity of water along the 24 °C isotherm to high-pressure by determination of the tracer diffusion coefficient of monodisperse silica spheres of known diameter and application of the Stokes-Einstein-Sutherland equation. This technique allows liquid samples to be compressed to greater pressure prior to freezing than with other viscometry methods. The highest-pressure measurement was made at 1.67 GPa, considerably deeper into the supercompressed regime than previously reported. The effect of isotopic composition is investigated with samples of normal water, heavy water, and partially deuterated water. When data below 0.25 GPa are excluded a free volume model fits the observed viscosities well yielding a theoretical glass transition density close to that observed in very-high-density amorphous ice. The improved fit above 0.25 GPa coincides with the loss of other anomalous behaviors in liquid water caused by hydrogen bonding and represents a transition to properties closer to those of a simple liquid.

74 ATOMIC AND MOLECULAR PHYSICS↗