2,695 research outputs found
Analysis of the contributions of three-body potentials in the equation of state of 4He
The effect of three-body interatomic contributions in the equation of state
of 4He are investigated. A recent two-body potential together with the Cohen
and Murrell (Chem. Phys. Lett. 260, 371 (1996)) three-body potential are
applied to describe bulk helium. The triple-dipole dispersion and exchange
energies are evaluated subjected only to statistical uncertainties. An
extension of the diffusion Monte Carlo method is applied in order to compute
very small energies differences. The results show how the three-body
contributions affects the ground-state energy, the equilibrium, melting and
freezing densities.Comment: 18 pages, 3 figures, 4 table
Understanding molecular representations in machine learning: The role of uniqueness and target similarity
The predictive accuracy of Machine Learning (ML) models of molecular
properties depends on the choice of the molecular representation. Based on the
postulates of quantum mechanics, we introduce a hierarchy of representations
which meet uniqueness and target similarity criteria. To systematically control
target similarity, we rely on interatomic many body expansions, as implemented
in universal force-fields, including Bonding, Angular, and higher order terms
(BA). Addition of higher order contributions systematically increases
similarity to the true potential energy and predictive accuracy of the
resulting ML models. We report numerical evidence for the performance of BAML
models trained on molecular properties pre-calculated at electron-correlated
and density functional theory level of theory for thousands of small organic
molecules. Properties studied include enthalpies and free energies of
atomization, heatcapacity, zero-point vibrational energies, dipole-moment,
polarizability, HOMO/LUMO energies and gap, ionization potential, electron
affinity, and electronic excitations. After training, BAML predicts energies or
electronic properties of out-of-sample molecules with unprecedented accuracy
and speed
Role of three-body interactions in formation of bulk viscosity in liquid argon
With the aim of locating the origin of discrepancy between experimental and
computer simulation results on bulk viscosity of liquid argon, a molecular
dynamic simulation of argon interacting via ab initio pair potential and
triple-dipole three-body potential has been undertaken. Bulk viscosity,
obtained using Green-Kubo formula, is different from the values obtained from
modeling argon using Lennard-Jones potential, the former being closer to the
experimental data. The conclusion is made that many-body inter-atomic
interaction plays a significant role in formation of bulk viscosity.Comment: 4 pages, 3 figure
The co-pyrolysis of flame retarded high impact polystyrene and polyolefins
The co-pyrolysis of brominated high impact polystyrene (Br-HIPS) with polyolefins using a fixed bed reactor has been investigated, in particular, the effect that different types brominated aryl compounds and antimony trioxide have on the pyrolysis products. The pyrolysis products were analysed using FT-IR, GC-FID, GC-MS, and GC-ECD. Liquid chromatography was used to separate the oils/waxes so that a more detailed analysis of the aliphatic, aromatic, and polar fractions could be carried out. It was found that interaction occurs between Br-HIPS and polyolefins during co-pyrolysis and that the presence of antimony trioxide influences the pyrolysis mass balance. Analysis of the Br-HIPS + polyolefin co-pyrolysis products showed that the presence of polyolefins led to an increase in the concentration of alkyl and vinyl mono-substituted benzene rings in the pyrolysis oil/wax resulting from Br-HIPS pyrolysis. The presence of Br-HIPS also had an impact on the oil/wax products of polyolefin pyrolysis, particularly on the polyethylene oil/wax composition which converted from being a mixture of 1-alkenes and n-alkanes to mostly n-alkanes. Antimony trioxide had very little impact on the polyolefin wax/oil composition but it did suppress the formation of styrene and alpha-methyl styrene and increase the formation of ethylbenzene and cumene during the pyrolysis of the Br-HIPS
Low-Temperature Magnetoresistance in Magnesium and Aluminum Containing Small Concentrations of Manganese or Iron
Magnetoresistance measurements in magnetic fileds up to 21 kOe have been made on Mg-Mn, Mg-Cd, Mg-Al, Al-Mn, and Al-Fe alloys in the temperature region of liquid helium. Magnesium alloys containing more than 0.1-at.% Mn which exhibit a resistance maximum and minimum in zero filed, show a negative magnetoresistance, whereas the more dilute samples (0.001-0.1 at. % Mn) show a positive magnetoresistance, the magnitude of which decreases with decreasing temperature. The magnesium alloys containing non-transition element impurities, as well as the aluminum alloys containing transition metal impurities, are found to obey Kohler\u27s rule. From an analysis of these data it is found that the magnetoresistivity of a dilute alloy of magnesium containing manganese, can be considered as the sum of a normal positive magnetoresistivity (obeying Kohler\u27s rule) and an anomalous term which is negative in sign, does not obey Kohler\u27s rule and is presumably due to a magnetic scattering of the conduction electrons. Using values of thes s-d exchange integral and the Coulomb scattering integral derived from an analysis of the zero-field resistivity permits an explanation of the magnetoresistivity based on Kasuya\u27s theory, at temperatures near the Neel point
Spin-filter tunnel junction with matched Fermi surfaces
Efficient injection of spin-polarized current into a semiconductor is a basic
prerequisite for building semiconductor-based spintronic devices. Here, we use
inelastic electron tunneling spectroscopy to show that the efficiency of
spin-filter-type spin injectors is limited by spin scattering of the tunneling
electrons. By matching the Fermi-surface shapes of the current injection source
and target electrode material, spin injection efficiency can be significantly
increased in epitaxial ferromagnetic insulator tunnel junctions. Our results
demonstrate that not only structural but also Fermi-surface matching is
important to suppress scattering processes in spintronic devices.Comment: 5 pages, 4 figure
Significance of many-body contributions to Casimir energies
Irreducible many-body contributions to Green's functions and Casimir energies
are defined. We show that the irreducible three-body contribution to Casimir
energies are significant and can be more than twenty percent of the total
interaction energy. Irreducible three-body contribution for three parallel
semitransparent plates in the limit when two plates overlap is obtained in
terms of irreducible two-body contributions and shown to be finite and well
defined in this limit.Comment: 9 pages. Submission to proceedings of the tenth conference on quantum
field theory under the influence of external conditions (QFEXT11
Repulsive long-range forces between anisotropic atoms and dielectrics
We investigate long-range forces between atoms with anisotropic electric
polarizability interacting with dielectrics having anisotropic permittivity in
the weak-coupling approximation. Unstable configurations in which the force
between the objects is repulsive are constructed. Such configurations exist for
three anisotropic atoms as well as for an anisotropic atom above a dielectric
plate with a hole whose permittivity is anisotropic. Apart from the absolute
magnitude of the force, the dependence on the configuration is qualitatively
the same as for metallic objects for which the anisotropy is a purely geometric
effect. In the weak limit closed analytic expressions for rather complicated
configurations are obtained. The non-monotonic dependence of the interaction
energy on separation is related to the fact that the electromagnetic Green's
dyadic is not positive definite. The analysis in the weak limit is found to
also semi-quantitatively explain the dependence of Casimir forces on the
orientation of anisotropic dielectrics observed experimentally. Contrary to the
scalar case, irreducible electromagnetic three-body energies can change sign.
We trace this to the fact that the electromagnetic Green's dyadic is not
positive definite.Comment: 9 page
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