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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Core Electrons in Defining the Total Energy, Correlation Energy, and Binding Energy of Graphene, Graphite, and Diamond: a First-Principles Study

Effects of core electrons on total energy, correlation energy, and binding energy of graphene, graphite, and diamond have been investigated along with density functional theory (DFT) calculations at the PBE level of theory using all electron and frozen-core calculations. For these calculations, correlation-consistent basis sets cc-pVXZ and cc-pCVXZ have been used where X is the cardinal number that represents the maximum angular momentum number in the basis set. By taking the difference between all electron and frozen-core calculations, core-electron binding energy contribution for each basis set has been obtained. It has been shown that to reduce the effects of core electrons, large basis sets should be used.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

Li(+)-ligand Binding Energies and the Effect of Ligand Fluorination on the Binding Energies

The Li(+)-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipole-binding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.

Charles W Bauschlicher↗
DOE OSTI2020

Tunable exciton binding energy in 2D hybrid layered perovskites through donor–acceptor interactions within the organic layer

The strength of electrostatic interactions within semiconductors strongly affects their performance in optoelectronic devices. An important target is the tuning of a material’s exciton binding energy—the energy binding an electron–hole pair through the electrostatic Coulomb force—independent of its electronic band gap. Here, we report on the doping of a family of two-dimensional hybrid perovskites, in which inorganic lead halide sheets alternate with naphthalene-based organic layers, with tetrachloro-1,2-benzoquinone (TCBQ). For four out of seven n = 1 perovskites, the incorporation of the electron-accepting TCBQ dopant into the organic sublattice containing the electron-donating naphthalene species enabled the tuning of the materials’ 1s exciton binding energy. The naphthalene–TCBQ electron donor–acceptor interactions increased the electrostatic screening of the exciton, in turn lowering its binding energy relative to the undoped perovskite—by almost 50% in one system. Structural and optical characterization showed that the inorganic lattice is not significantly perturbed even though the layer-to-layer spacing increases upon molecular dopant incorporation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Binding energy and lifetime of excitons in metallic nanotubes

The difficulty of describing excitons in semiconducting single-wall nanotubes analytically lies with the fact that excitons can neither be considered strictly one- nor two-dimensional objects. However, the situation changes in the case of metallic nanotubes where, by virtue of screening from gapless metallic subbands, the radius of the exciton becomes much larger than the radius of the nanotube R ex >> R. Taking advantage of this, we develop the theory of excitons in metallic nanotubes, determining that their binding energy is about 0.08v/R, in agreement with the existing experimental data. Additionally, because of the presence of the gapless subbands, there are processes where bound excitons are scattered into unbound electron-hole pairs belonging to the gapless subbands. Such processes lead to a finite exciton lifetime and the broadening of its spectral function. Here, we calculate the corresponding decay rate of the excitons.

excitons↗
DOE OSTI2023

Influence of the symmetry energy on the nuclear binding energies and the neutron drip line position

A clear connection can be established between properties of nuclear matter and finite-nuclei observables, such as the correlation between the slope of the symmetry energy and the dipole polarizability, or between compressibility and the isoscalar monopole giant resonance excitation energy. Establishing a connection between realistic atomic nuclei and an idealized infinite nuclear matter leads to a better understanding of underlying physical mechanisms that govern nuclear dynamics. In this work, we aim to study the dependence of the binding energies and related quantities (e.g., location of drip lines, the total number of bound even-even nuclei) on the symmetry energy S 2 (ρ). The properties of finite nuclei are calculated by employing the relativistic Hartree-Bogoliubov model, assuming even-even axial and reflection symmetric nuclei. Calculations are performed by employing two families of relativistic energy density functionals, based on different effective Lagrangians, constrained to a specific symmetry energy at the saturation density J within the interval of 30–36 MeV. Nuclear binding energies and related quantities of bound nuclei are calculated between 8 ≤ Z ≤ 104 from the two-proton to the two-neutron drip line. As the neutron drip line is approached, the interactions with stiffer J tend to predict more bound nuclei, resulting in a systematic shift of the two-neutron drip line towards more neutron-rich nuclei. Consequentially, a correlation between the number of bound nuclei N nucl and S 2 (ρ) is established for a set of functionals constrained using the similar optimization procedures. Furthermore the direction of the relationship between the number of bound nuclei and the symmetry energy highly depends on the density under consideration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Density functional modeling of the binding energies between aluminosilicate oligomers and different metal cations

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an effort to probe these interactions, here we have calculated the pair-wise interaction energies (i.e., binding energies) between aluminosilicate dimer/trimer and 17 different metal cations M n+ (M n+ = Li + , Na + , K + , Cu + , Cu 2+ , Co 2+ , Zn 2+ , Ni 2+ , Mg 2+ , Ca 2+ , Ti 2+ , Fe 2+ , Fe 3+ , Co 3+ , Cr 3+ , Ti 4+ and Cr 6+ ) using a density functional theory (DFT) approach. Analysis of the DFT-optimized structural representations for the clusters (dimer/trimer + M n+ ) shows that their structural attributes (e.g., interatomic distances) are generally consistent with literature observations on aluminosilicate glasses. The DFT-derived binding energies are seen to vary considerably depending on the type of cations (i.e., charge and ionic radii) and aluminosilicate species (i.e., dimer or trimer). A survey of the literature reveals that the difference in the calculated binding energies between different M n+ can be used to explain many literature observations associated with the impact of metal cations on materials properties (e.g., glass corrosion, mineral dissolution, and ionic transport). Analysis of all the DFT-derived binding energies reveals that the correlation between these energy values and the ionic potential and field strength of the metal cations are well captured by 2nd order polynomial functions ( R 2 values of 0.99–1.00 are achieved for regressions). Given that the ionic potential and field strength of a given metal cation can be readily estimated using well-tabulated ionic radii available in the literature, these simple polynomial functions would enable rapid estimation of the binding energies of a much wider range of cations with the aluminosilicate dimer/trimer, providing guidance on the design and optimization of sustainable cements and aluminosilicate glasses and their associated applications. Finally, the limitations associated with using these simple model systems to model complex interactions are also discussed.

Gong, Kai↗
DOE OSTI2019

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research

Lithium–sulfur batteries have high theoretical energy density, but a better knowledge of their intimate structural details will be helpful in improving their conductivity and long-term cycling behavior. In order to identify the stationary configurations of lithium polysulfides (Li 2 S n , 2 ≤ n ≤ 8) formed in the charging and discharging processes of the lithium–sulfur batteries, ab initio molecular dynamics was employed to sample the configuration space of Li 2 S n , followed by optimization of structures by CCSD(T)-F12b/aug-cc-pVDZ. Here, using the optimized stationary points, we have created the LiSAE38 benchmark database of atomization energies (AEs) of 38 lithium polysulfide isomers by using the higher-level WMS and W3X-L methods. In addition, the performances of 39 density functionals have been assessed against the benchmark AEs and the relative stabilities of Li 2 S n isomers. On the basis of the assessments with the def2-QZVP basis set, the PW6B95, B97-1, B3LYP-D3, TPSS, and DSD-PBEP86 density functionals are the most accurate for the AEs, whereas the mPW2-PLYP-D, DSD-PBEP86, PW6B95, HSE06, and PBEQIDH functionals are most accurate for the relative energies. Local functionals are of special interest because of their lower cost (faster timings in terms of computer resources) for large systems; among the tested local functionals, MN15-L and revM06-L are the most accurate for the calculations of relative stabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Calculation of Mg(+)-ligand relative binding energies

The calculated relative binding energies of 16 organic molecules to Mg(+) are compared with experimental results where available. The geometries of the ligands and the Mg(+)-ligand complexes arc optimized at the self-consistent field level using a 6-31G* basis set. The Mg(+) binding energies are evaluated using second-order perturbation theory and basis sets of triple-sigma quality augmented with two sets of polarization functions. This level of theory is calibrated against higher levels of theory for selected systems. The computed binding energies are accurate to about 2 kcal/mol.

Partridge, Harry↗
DOE OSTI2020

Total energy in supernova neutrinos and the tidal deformability and binding energy of neutron stars

The energy radiated in supernova neutrinos is a fundamental quantity that is closely related to the gravitational binding energy of a neutron star. Recently the tidal deformability of neutron stars was constrained by gravitational wave observations. By considering several equations of state, we find a strong correlation between the tidal deformability and neutron star binding energy. We use this correlation to sharpen predictions of the binding energy of neutron stars and the total neutrino energy in supernovae. We find a minimum binding energy for a neutron star formed in a supernova of ~ 1.5 × 10 53 ergs . Should the neutrino energy in a supernova be significantly below this value, it would strongly suggest new unobserved particles are carrying away some of the supernova energy. Alternatively, if the neutrino energy is observed above ~ 6 × 10 53 ergs , it would strongly imply the formation of a (perhaps surprisingly) massive neutron star.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗
NASA NTRS1981

Universal binding energy relations in metallic adhesion

Scaling relations which map metallic adhesive binding energy onto a single universal binding energy curve are discussed in relation to adhesion, friction, and wear in metals. The scaling involved normalizing the energy to the maximum binding energy and normalizing distances by a suitable combination of Thomas-Fermi screening lengths. The universal curve was found to be accurately represented by E*(A*)= -(1+beta A) exp (-Beta A*) where E* is the normalized binding energy, A* is the normalized separation, and beta is the normalized decay constant. The calculated cohesive energies of potassium, barium, copper, molybdenum, and samarium were also found to scale by similar relations, suggesting that the universal relation may be more general than for the simple free electron metals.

Ferrante, J.↗
NASA NTRS1984

Universal binding energy relations in metallic adhesion

Rose, Smith, and Ferrante have discovered scaling relations which map the adhesive binding energy calculated by Ferrante and Smith onto a single universal binding energy curve. These binding energies are calculated for all combinations of Al(111), Zn(0001), Mg(0001), and Na(110) in contact. The scaling involves normalizing the energy by the maximum binding energy and normalizing distances by a suitable combination of Thomas-Fermi screening lengths. Rose et al. have also found that the calculated cohesive energies of K, Ba, Cu, Mo, and Sm scale by similar simple relations, suggesting the universal relation may be more general than for the simple free electron metals for which it was derived. In addition, the scaling length was defined more generally in order to relate it to measurable physical properties. Further this universality can be extended to chemisorption. A simple and yet quite accurate prediction of a zero temperature equation of state (volume as a function of pressure for metals and alloys) is presented. Thermal expansion coefficients and melting temperatures are predicted by simple, analytic expressions, and results compare favorably with experiment for a broad range of metals.

Ferrante, J.↗
DOE OSTI2019

Desorption Kinetics and Binding Energies of Small Hydrocarbons

Small hydrocarbons are a vital organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are essential for accurate predictions of where these molecules exist in the ice versus gas phase during the different stages of star and planet formation. Here, through a series of temperature programmed desorption experiments, we constrain the binding energies of 2- and 3-carbon hydrocarbons (C 2 H 2 —acetylene, C 2 H 4 —ethylene, C 2 H 6 —ethane, C 3 H 4 —propyne, C 3 H 6 —propene, and C 3 H 8 —propane) to 2200–4200 K in the case of pure amorphous ices, to 2400–4400 K on compact amorphous H 2 O, and to 2800–4700 K on porous amorphous H 2 O. The 3-carbon hydrocarbon binding energies are always larger than the 2-carbon hydrocarbon binding energies. Within the 2- and 3-carbon hydrocarbon families, the alkynes (i.e., least-saturated) hydrocarbons exhibit the largest binding energies, while the alkane and alkene binding energies are comparable. Binding energies are ~5%–20% higher on water ice substrates compared to pure ices, which is a small increase compared to what has been measured for other volatile molecules such as CO and N 2 . Thus in the case of hydrocarbons, H 2 O has a less pronounced effect on sublimation front locations (i.e., snowlines) in protoplanetary disks.

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

First-principles study of the binding energy between nanostructures and its scaling with system size

The equilibrium van der Waals binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling behavior from first-principles calculations. We show that the equilibrium binding energy per atom between identical nanostructures can scale up or down with nanostructure size, but can be parametrized for large $\mathscr{N}$ with an analytical formula (in meV/atom), $E_b\mathscr{N} = a + b/\mathscr{N} + c/\mathscr{N}^2 + d/\mathscr{N}^3$ where $\mathscr{N}$ is the number of atoms in a nanostructure and $a, b, c$ and $d$ are fitting parameters, depending on the properties of a nanostructure. The formula is consistent with a finite large-size limit of binding energy per atom. We find that there are two competing factors in the determination of the binding energy: Nonadditivities of van der Waals coefficients and center-to-center distance between nanostructures. To decode the detail, the nonadditivity of the static multipole polarizability is investigated from an accurate spherical-shell model. Finally, we find that the higher-order multipole polarizability displays ultrastrong intrinsic nonadditivity, no matter if the dipole polarizability is additive or not.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1991

A determination of Mg(+)-ligand binding energies

Theoretical calculations employing large basis sets and including correlation are carried out for Mg(+) with methanol, water, and formaldehyde. For Mg(+) with ethanol and acetaldehyde, the trends in the binding energies are studied at the self-consistent-field level. The predictions for the binding energy of Mg(+) to methanol and water of 41 + or - 5 and 36 + or - 5 kcal/mol, respectively, are much less than the experimental upper bounds, of 61 + or - 5 and 60 + or - 5 kcal mol, determined by using photodissociation techniques. The theoretical results are inconsistent with the onset of Mg(+) production observed in the photodissociation experiments, as the smallest absorptions are calculated at about 80 kcal/mol for both Mg(+)-CH3OH and Mg(+)-H2O, and these transitions are to bound excited states. The binding energy for Mg(+) with formaldehyde is predicted to be similar to Mg(+)-H2O. The relative binding energies are in reasonable agreement with experiment. The binding energy of a second water molecule to Mg(+) is predicted to be similar to the first. This suggests that the reduced reaction rate observed for the second ligand is not a consequence of a significantly smaller binding energy, at least for the smaller ligards such as those considered in this work.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗