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DOE OSTI2026

Investigating PVC polymer–plasticizer interactions with atomistic MD simulations and potential of mean force calculations

For this work, atomistic molecular dynamics (MD) simulations coupled with potential of mean force (PMF) calculations were employed to investigate the interactions between PVC polymer chains containing 6–20 repeating units and various plasticizers, with the goal of identifying potential replacements for the toxic plasticizer di(2-ethylhexyl)phthalate (DEHP) used in blood bags. The selected plasticizers belong to various chemical families, such as orthophthalates, citrates, adipates, and the terephthalate DEHT. Both the polymer and the plasticizers lack ionizable groups, and their interactions are primarily governed by van der Waals and electrostatic forces. A model correlating PMF profiles with interaction forces was developed and validated across polyvinyl chloride (PVC) polymers of different lengths and all investigated plasticizers. This model provides insight into how structural variations in plasticizers influence their respective PMF values. The study ranks the investigated plasticizers based on binding affinity, identifying TOTM (tris(2-ethylhexyl) trimellitate, TEHTM), BTHC (butyryl trihexyl citrate, Citroflex B-6), ATHC (acetyl trihexyl citrate, Citroflex A-6, CA-6), and DEHT (bis(2-ethylhexyl)terephthalate, DOTP/DEHTP) as promising alternatives for further investigation. This comprehensive study encompasses PVC polymers of four different lengths and 14 plasticizers, with all data averaged over 30 independent simulations. The approach provides a deeper understanding of molecular interactions, enabling the tailoring of polymer–plasticizer systems for diverse applications, including extractables and leachables, with relevance spanning materials science to biomedical engineering, and also serves as a basis for developing coarse-grained simulation protocols. Overall, this study provides valuable insights for designing safer and more efficient plasticizer substitutes and is well supported by other studies.

Shet, Sai Athmeeya G. [Sri Sathya Sai Institute of↗

DOE OSTI2022

Correlation between the gas-phase metallicity and ionization parameter in extragalactic H II regions

The variations of the metallicity and ionization parameter in H II regions are usually thought to be the dominant factors that produce the variations we see in the observed emission line spectra. There is an increasing amount of evidence that these two quantities are physically correlated, although the exact form of this correlation is debatable in the literature. Simulated emission line spectra from photoionized clouds provide important clues about the physical conditions of H II regions and are frequently used for deriving metallicities and ionization parameters. Through a systematic investigation on the assumptions and methodology used in applying photoionization models, we find that the derived correlation has a strong dependence on the choice of model parameters. On the one hand, models that give consistent predictions over multiple emission-line ratios yield a positive correlation between the metallicity and ionization parameter for the general population of H II regions or star-forming galaxies. On the other hand, models that are inconsistent with the data locus in high-dimensional line ratio space yield discrepant correlations when different subsets of line ratios are used in the derivation. The correlation between the metallicity and ionization parameter has a secondary dependence on the surface density of the star formation rate (SFR), with the higher SFR regions showing a higher ionization parameter but weaker correlations. The existence of the positive correlation contradicts the analytical wind-driven bubble model for H II regions. We explore assumptions in both dynamical models and photoionization models, and conclude that there is a potential bias associated with the geometry. However, this is still insufficient to explain the correlation. Mechanisms that suppress the dynamical influence of stellar winds in realistic H II regions might be the key to solving this puzzle, though more sophisticated combinations of dynamical models and photoionization models to test are required.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Charge symmetric dissociation of doubly ionized N{sub 2} and CO molecules

We report a comparative study of the features in dissociative double ionization by high energy electron impact of N{sub 2} and CO molecules. The ratio of cross-section of charge symmetric dissociative ionization to non-dissociative ionization (CSD-to-ND ratio) and the kinetic energy release (KER) spectra of dissociation are experimentally measured and carefully corrected for various ion transmission losses and detector inefficiencies. Given that the double ionization cross sections of these iso-electronic diatomics are very similar, the large difference in the CSD-to-ND ratios must be attributable to the differences in the evolution dynamics of the dications. To understand these differences, potential energy curves (PECs) of dications have been computed using multi-reference configuration interaction method. The Franck-Condon factors and tunneling life times of vibrational levels of dications have also been computed. While the KER spectrum of N{sub 2}{sup ++} can be readily explained by considering dissociation via repulsive states and tunneling of meta-stable states, indirect dissociation processes such as predissociation and autoionization have to be taken into account to understand the major features of the KER spectrum of CO{sup ++}. Direct and indirect processes identified on the basis of the PECs and experimental KER spectra also provide insights into the differences in the CSD-to-ND ratios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

THE FORMATION OF THE H{alpha} LINE IN THE SOLAR CHROMOSPHERE

We use state-of-the-art radiation-MHD simulations and three-dimensional (3D) non-LTE radiative transfer computations to investigate H{alpha} line formation in the solar chromosphere and apply the results of this investigation to develop the potential of H{alpha} as a diagnostic of the chromosphere. We show that one can accurately model H{alpha} line formation assuming statistical equilibrium and complete frequency redistribution provided the computation of the model atmosphere included non-equilibrium ionization of hydrogen and the Ly{alpha} and Ly{beta} line profiles are described by Doppler profiles. We find that 3D radiative transfer is essential in modeling hydrogen lines due to the low photon destruction probability in H{alpha}. The H{alpha} opacity in the upper chromosphere is mainly sensitive to the mass density and only weakly sensitive to the temperature. We find that the H{alpha} line-core intensity is correlated with the average formation height: The larger the average formation height is, the lower the intensity will be. The line-core width is a measure of the gas temperature in the line-forming region. The fibril-like dark structures seen in H{alpha} line-core images computed from our model atmosphere are tracing magnetic field lines. These structures are caused by field-aligned ridges of enhanced chromospheric mass density that raise their average formation height, and therefore make them appear dark against their deeper-formed surroundings. We compare with observations, and find that the simulated line-core widths are very similar to the observed ones, without the need for additional microturbulence.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Progenitor and close-in circumstellar medium of type II supernova 2020fqv from high-cadence photometry and ultra-rapid UV spectroscopy

ABSTRACT We present observations of SN 2020fqv, a Virgo-cluster type II core-collapse supernova (CCSN) with a high temporal resolution light curve from the Transiting Exoplanet Survey Satellite (TESS) covering the time of explosion; ultraviolet (UV) spectroscopy from the Hubble Space Telescope (HST) starting 3.3 d post-explosion; ground-based spectroscopic observations starting 1.1 d post-explosion; along with extensive photometric observations. Massive stars have complicated mass-loss histories leading up to their death as CCSNe, creating circumstellar medium (CSM) with which the SNe interact. Observations during the first few days post-explosion can provide important information about the mass-loss rate during the late stages of stellar evolution. Model fits to the quasi-bolometric light curve of SN 2020fqv reveal 0.23 M⊙ of CSM confined within 1450 R⊙ (1014 cm) from its progenitor star. Early spectra (<4 d post-explosion), both from HST and ground-based observatories, show emission features from high-ionization metal species from the outer, optically thin part of this CSM. We find that the CSM is consistent with an eruption caused by the injection of ∼5 × 1046 erg into the stellar envelope ∼300 d pre-explosion, potentially from a nuclear burning instability at the onset of oxygen burning. Light-curve fitting, nebular spectroscopy, and pre-explosion HST imaging consistently point to a red supergiant (RSG) progenitor with $M_{\rm ZAMS}\approx 13.5\!-\!15 \, \mathrm{M}_{\odot }$, typical for SN II progenitor stars. This finding demonstrates that a typical RSG, like the progenitor of SN 2020fqv, has a complicated mass-loss history immediately before core collapse.

Tinyanont, Samaporn (ORCID:0000000214814676)↗

DOE OSTI2014

SU-E-T-246: MU Model Implementation for a Passively Scattered Proton Beam: Inclusion of the Bolus Gap and Nozzle Extension Factors

Purpose: To develop and implement an MU model for a passively scattered proton beam, and eliminate the need for patient specific calibrations for field sizes from 3cm to 15cm. This would enable consistent and timely calibrations for a wide variety of patient portals, streamlining the treatment process. Methods: Measurements were initially made using a Standard Imaging A-16 ion chamber and a modified water tank to determine the bolus gap factors (BGF) for multiple combinations of aperture size, bolus thickness, and air gap. The BGF was then separated into two component factors: the bolus thickness factor (BTF) and the nozzle extension factor (NEF). Polynomial curves were generated using the measured data to produce BTF tables for air gaps from 0cm to 30cm and for bolus thicknesses from 0cm to 10cm, and NEF tables for the full range of clinically used nozzle extensions. Additionally, data tables were created for every factor that affects beam output in the MU model. The MUs were then modeled for 487 patient portals and retrospectively compared to the MUs generated from the physical calibrations previously performed. Results: Of the 487 patient portals tested, 100% of the portals used for the comparison were within 2.5% from the MUs generated using a physical calibration, and 95.9% of the MU model portals tested were within 2%. The patient portals tested had field sizes ranging from 2.1cm to 10.1cm, with air gaps from 2cm to 25cm. Output factors for field sizes below 3cm with irregularly shaped fields demonstrated inconsistent results and will be further studied. Conclusion: The most problematic output factor, the BGF, was modeled accurately and consistently using the lowest order polynomial curve fits and interpolation between measured data. The study results demonstrate the robustness of the MU model and the potential for saving valuable personnel and beam time.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2015

SU-E-T-377: Evaluation of a Novel Transmission Detector as a Reference Chamber for Use in Beam Measurements

Purpose: To evaluate a new transmission chamber for use as a reference chamber in measurements of beam data Methods: We assessed the performance of a new transmission detector, the Stealth Chamber, manufactured by IBA (IBA Dosimetry). The chamber has an active volume of 249 cm{sup 3}, with an attenuation equivalent of <0.5mm Al. We mounted the chamber to a TrueBeam linac (Varian Medical Systems, Palo Alto, CA) such that the active area is perpendicular to the beam direction. We performed PDD and profile measurements on field sizes from 1×1 cm{sup 2} to 10×10 cm{sup 2}, as well as for a 4 mm cone. The field detector was either a CC-13 chamber (IBA Dosimetry) with an active volume of 0.13 cm{sup 3} or an Edge Detector (Sun Nuclear, Melbourne, FL) with an active volume of 0.019 cm{sup 3}. For comparison we repeated all measurements using a CC-13 or CC-01 (active volume 0.01 cm{sup 3} ) chamber as reference detectors (IBA Dosimetry).All scans were acquired using a Blue Phantom2 (IBA Dosimetry) and IBA OmniPro-Accept v7.4.24 software. Results: All measurements with the Stealth Chamber were identical to those with ion reference chambers. For both regular and filter free 6MV beams there was agreement in PDDs and profiles, including the penumbra region, for all field sizes. This was true for the 4mm cone measurement, as well. The deviation between the Stealth and ion chamber measurements was on average 0.3%. Conclusion: The Stealth Chamber gives identical beam data as a conventional ion chamber for all field sizes. The advantage of the Stealth chamber over ion chambers is its efficiency. Once mounted, there is no need to reposition the chamber with varying field sizes. This translates into a huge savings in measurement time, as well as a reduction in potential errors due to reference chamber mispositioning.

43 PARTICLE ACCELERATORS↗

NASA NTRS1973

Low-frequency instabilities and plasma turbulence

A theoretical and experimental study is reported of steady-state and time-dependent characteristics of the positive column and the hollow cathode discharge (HCD). The steady state of a non-isothermal, cylindrical positive column in an axial magnetic field is described by three moment equations in the plasma approximation. Volume generation of electron-ion pairs by single-stage ionization, the presence of axial current, and collisions with neutrals are considered. The theory covers the range from the low pressure, collisionless regime to the intermediate pressure, collisional regime. It yields radial profiles of the charged particle velocities, density, potential, electron and ion temperatures, and demonstrates similarity laws for the positive column. The results are compared with two moment theories and with experimental data on He, Ar and Hg found in the literature for a wide range of pressures. A simple generalization of the isothermal theory for an infinitely long cylinder in an axial magnetic field to the case of a finite column with axial current flow is also demonstrated.

Ilic, D. B.↗

NASA NTRS2011

Modeling Ionosphere Environments: Creating an ISS Electron Density Tool

The International Space Station (ISS) maintains an altitude typically between 300 km and 400 km in low Earth orbit (LEO) which itself is situated in the Earth's ionosphere. The ionosphere is a region of partially ionized gas (plasma) formed by the photoionization of neutral atoms and molecules in the upper atmosphere of Earth. It is important to understand what electron density the spacecraft is/will be operating in because the ionized gas along the ISS orbit interacts with the electrical power system resulting in charging of the vehicle. One instrument that is already operational onboard the ISS with a goal of monitoring electron density, electron temperature, and ISS floating potential is the Floating Potential Measurement Unit (FPMU). Although this tool is a valuable addition to the ISS, there are limitations concerning the data collection periods. The FPMU uses the Ku band communication frequency to transmit data from orbit. Use of this band for FPMU data runs is often terminated due to necessary observation of higher priority Extravehicular Activities (EVAs) and other operations on ISS. Thus, large gaps are present in FPMU data. The purpose of this study is to solve the issue of missing environmental data by implementing a secondary electron density data source, derived from the COSMIC satellite constellation, to create a model of ISS orbital environments. Extrapolating data specific to ISS orbital altitudes, we model the ionospheric electron density along the ISS orbit track to supply a set of data when the FPMU is unavailable. This computer model also provides an additional new source of electron density data that is used to confirm FPMU is operating correctly and supplements the original environmental data taken by FPMU.

Gurgew, Danielle N.↗

DOE OSTI2025

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H 2

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H 2 . Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. Furthermore, this treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO 2 Reduction Reaction: A Synergetic First-Principles and Machine Learning Investigation

Electrocatalytic CO 2 reduction reactions (CO 2 RR) based on scalable and highly efficient catalysis provide an attractive strategy for reducing CO 2 emissions. Here in this work, we combined first-principles density functional theory (DFT) and machine learning (ML) to comprehensively explore the potential of double-atom catalysts (DACs) featuring an inverse sandwich structure anchored on defective graphene (gra) to catalyze CO 2 RR to generate C 1 products. We started with five homonuclear M 2 ⊥gra (M = Co, Ni, Rh, Ir, and Pt), followed by 127 heteronuclear MM'⊥gra (M = Co, Ni, Rh, Ir, and Pt, M' = Sc–Au). Stable DACs were screened by evaluating their binding energy, formation energy, and dissolution potential of metal atoms, as well as conducting first-principles molecular dynamics simulations with and without solvent water molecules. Based on DFT calculations, Rh 2 ⊥gra DAC was found to outperform the other four homonuclear DACs and the Rh-based single- and double-atom catalysts of noninverse sandwich structures. Out of the 127 heteronuclear DACs, 14 were found to be stable and have good catalytic performance. An ML approach was adopted to correlate key factors with the activity and stability of the DACs, including the sum of radii of metal and ligand atoms (d M–M' , d M–C , and d M'–C ), the sum and difference of electronegativity of two metal atoms (P M + P M' , P M – P M '), the sum and difference of first ionization energy of two metal atoms (I M + I M' , I M – I M '), the sum and difference of electron affinity of two metal atoms (A M + A M' , A M – A M '), and the number of d-electrons of the two metal atoms (Nd). The obtained ML models were further used to predict 154 potential electrocatalysts out of 784 possible DACs featuring the same inverse sandwich configuration. Overall, this work not only identified promising CO 2 RR DACs featuring the reported inverse sandwich structure but also provided insights into key atomic characteristics associated with high CO 2 RR activity.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Two-Center Interference in the Photoionization Delays of Kr 2

Herein we present the experimental observation of two-center interference in the ionization time delays of Kr 2 . Using attosecond electron-ion-coincidence spectroscopy, we simultaneously measure the photoionization delays of krypton monomer and dimer. The relative time delay is found to oscillate as a function of the electron kinetic energy, an effect that is traced back to constructive and destructive interference of the photoelectron wave packets that are emitted or scattered from the two atomic centers. Our interpretation of the experimental results is supported by solving the time-independent Schrödinger equation of a 1D double-well potential, as well as coupled-channel multiconfigurational quantum-scattering calculations of Kr 2 . This work opens the door to the study of a broad class of quantum-interference effects in photoionization delays and demonstrates the potential of attosecond coincidence spectroscopy for studying weakly bound systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

MO-FG-CAMPUS-JeP1-03: Luminescence Imaging of Water During Proton Beam Irradiation for Range Estimation

Purpose: Since proton therapy has the ability to selectively deliver a dose to a target tumor, the dose distribution should be accurately measured. A precise and efficient method to evaluate the dose distribution is desired. We found that luminescence was emitted from water during proton irradiation and thought this phenomenon could be used for estimating the dose distribution. Methods: For this purpose, we placed water phantoms set on a table with a spot-scanning proton-therapy system, and luminescence images of these phantoms were measured with a high-sensitivity cooled charge coupled device (CCD) camera during proton-beam irradiation. We also conducted the imaging of phantoms of pure-water, fluorescein solution and acrylic block. We made three dimensional images from the projection data. Results: The luminescence images of water phantoms during the proton-beam irradiations showed clear Bragg peaks, and the measured proton ranges from the images were almost the same as those obtained with an ionization chamber. The image of the pure-water phantom also showed almost the same distribution as the tap-water phantom, indicating that the luminescence image was not related to impurities in the water. The luminescence image of fluorescein solution had ∼3 times higher intensity than water, with the same proton range as that of water. The luminescence image of the acrylic phantom had 14.5% shorter proton range than that of water; the proton range in the acrylic phantom was relatively matched with the calculated value. The luminescence images of the tap-water phantom during proton irradiation could be obtained in less than 2 sec. Three dimensional images were successfully obtained which have more quantitative information. Conclusion: Luminescence imaging during proton-beam irradiation has the potential to be a new method for range estimations in proton therapy.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2016

The Potential for Ambient Plasma Wave Propulsion

A truly robust space exploration program will need to make use of in-situ resources as much as possible to make the endeavor affordable. Most space propulsion concepts are saddled with one fundamental burden; the propellant needed to produce momentum. The most advanced propulsion systems currently in use utilize electric and/or magnetic fields to accelerate ionized propellant. However, significant planetary exploration missions in the coming decades, such as the now canceled Jupiter Icy Moons Orbiter, are restricted by propellant mass and propulsion system lifetimes, using even the most optimistic projections of performance. These electric propulsion vehicles are inherently limited in flexibility at their final destination, due to propulsion system wear, propellant requirements, and the relatively low acceleration of the vehicle. A few concepts are able to utilize the environment around them to produce thrust: Solar or magnetic sails and, with certain restrictions, electrodynamic tethers. These concepts focus primarily on using the solar wind or ambient magnetic fields to generate thrust. Technically immature, quasi-propellantless alternatives lack either the sensitivity or the power to provide significant maneuvering. An additional resource to be considered is the ambient plasma and magnetic fields in solar and planetary magnetospheres. These environments, such as those around the Sun or Jupiter, have been shown to host a variety of plasma waves. Plasma wave propulsion takes advantage of an observed astrophysical and terrestrial phenomenon: Alfven waves. These are waves that propagate in the plasma and magnetic fields around and between planets and stars. The generation of Alfven waves in ambient magnetic and plasma fields to generate thrust is proposed as a truly propellantless propulsion system which may enable an entirely new matrix of exploration missions. Alfven waves are well known, transverse electromagnetic waves that propagate in magnetized plasmas at frequencies below the ion cyclotron frequency. They have been observed in both laboratory and astrophysical settings. On Earth, they are being investigated as a possible means for plasma heating, current drive, and momentum addition in magnetic confinement fusion systems. In addition, Alfven waves have been proposed as a mechanism for acceleration of the solar wind away from the sun.

THE POTENTIAL FOR AMBIENT PLASMA WAVE PROPULSION↗

DOE OSTI2012

RADIO SYNCHROTRON EMISSION FROM A BOW SHOCK AROUND THE GAS CLOUD G2 HEADING TOWARD THE GALACTIC CENTER

A dense ionized cloud of gas has been recently discovered to be moving directly toward the supermassive black hole, Sgr A*, at the Galactic center. In 2013 June, at the pericenter of its highly eccentric orbit, the cloud will be approximately 3100 Schwarzschild radii from the black hole and will move supersonically through the ambient hot gas with a velocity of v{sub p} Almost-Equal-To 5400 km s{sup -1}. A bow shock is likely to form in front of the cloud and could accelerate electrons to relativistic energies. We estimate via particle-in-cell simulations the energy distribution of the accelerated electrons and show that the non-thermal synchrotron emission from these electrons might exceed the quiescent radio emission from Sgr A* by a factor of several. The enhanced radio emission should be detectable at GHz and higher frequencies around the time of pericentric passage and in the following months. The bow shock emission is expected to be displaced from the quiescent radio emission of Sgr A* by {approx}33 mas. Interferometric observations could resolve potential changes in the radio image of Sgr A* at wavelengths {approx}< 6 cm.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Responses of human embryonic stem cells and their differentiated progeny to ionizing radiation

Highlights: Black-Right-Pointing-Pointer hESCs and their progeny, NSCs and neurons, were exposed to ionizing radiation. Black-Right-Pointing-Pointer Upon irradiation, most hESCs died within 5-7 h. Black-Right-Pointing-Pointer Surviving NSCs underwent senescence and displayed features of astrocytes. Black-Right-Pointing-Pointer Surviving NSCs did not display the secretory phenotype expressed by pure astrocytes. Black-Right-Pointing-Pointer This study is to better understand the stress-responses of hESCs and their progeny. -- Abstract: Human embryonic stem cells (hESCs) hold promise for the treatment of many human pathologies. For example, hESCs and the neuronal stem cells (NSCs) and neurons derived from them have significant potential as transplantation therapies for a variety of neurodegenerative diseases. Two concerns about the use of hESCs and their differentiated derivatives are their ability to function and their ability to resist neoplastic transformation in response to stresses that inevitably arise during their preparation for transplantation. To begin to understand how these cells handle genotoxic stress, we examined the responses of hESCs and derived NSCs and neurons to ionizing radiation (IR). Undifferentiated hESCs were extremely sensitive to IR, with nearly all the cells undergoing cell death within 5-7 h. NSCs and neurons were substantially more resistant to IR, with neurons showing the most resistant. Of interest, NSCs that survived IR underwent cellular senescence and acquired astrocytic characteristics. Unlike IR-treated astrocytes, however, the NSC-derived astrocytic cells that survived IR did not display the typical pro-inflammatory, pro-carcinogenic senescence-associated secretory phenotype. These findings suggest distinct genotoxic stress-responses of hESCs and derived NSC and neuronal populations, and suggest that damaged NSCs, while failing to function, may not cause local inflammation.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

NASA NTRS2004

A SIFT ion-molecule study of some reactions in Titan's atmosphere. reactions of N(+), N(2)(+), and HCN(+) with CH(4), C(2)H(2), and C(2)H(4)

The results of a study of the ion-molecule reactions of N(+), N(2)(+), and HCN(+) with methane, acetylene, and ethylene are reported. These studies were performed using the FA-SIFT at the University of Canterbury. The reactions studied here are important to understanding the ion chemistry in Titan's atmosphere. N(+) and N(2)(+) are the primary ions formed by photo-ionization and electron impact in Titan's ionosphere and drive Titan's ion chemistry. It is therefore very important to know how these ions react with the principal trace neutral species in Titan's atmosphere: Methane, acetylene, and ethylene. While these reactions have been studied before the product channels have been difficult to define as several potential isobaric products make a definitive answer difficult. Mass overlap causes difficulties in making unambiguous species assignments in these systems. Two discriminators have been used in this study to resolve the mass overlap problem. They are deuterium labeling and also the differences in reactivities of each isobar with various neutral reactants. Several differences have been found from the products in previous work. The HCN(+) ion is important in both Titan's atmosphere and in the laboratory.

Extraterrestrial Environment/chemistry↗

DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗