An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO
NASA Technical Reports Server (NTRS)
Dateo, Christopher E.; Lee, Timothy J.; Schwenke, David W.
1994-01-01
An accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N-0 stretch and bending fundamentals are determined well from both vibrational analyses. The H-N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H-N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.
Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)
NASA Astrophysics Data System (ADS)
Martin, J. M. L.; Taylor, Peter R.; Lee, Timothy J.
1993-07-01
The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.
Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers
NASA Technical Reports Server (NTRS)
Inostroza, Natalia; Huang, Xinchuan; Lee, Timothy J.
2012-01-01
Highly correlated ab initio quartic force field (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC2N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T). Dunning s correlation-consistent basis sets cc-pVXZ, X=3,4,5, were used, and a three-point formula for extrapolation to the one-particle basis set limit was used. Core-correlation and scalar relativistic corrections were also included to yield highly accurate QFFs. The QFFs were used together with second-order perturbation theory (with proper treatment of Fermi resonances) and variational methods to solve the nuclear Schr dinger equation. The quasilinear nature of the triplet isomer is problematic, and it is concluded that a QFF is not adequate to describe properly all of the fundamental vibrational frequencies and spectroscopic constants (though some constants not dependent on the bending motion are well reproduced by perturbation theory). On the other hand, this procedure (a QFF together with either perturbation theory or variational methods) leads to highly accurate fundamental vibrational frequencies and spectroscopic constants for the cyclic and bent singlet isomers of HC2N. All three isomers possess significant dipole moments, 3.05D, 3.06D, and 1.71D, for the quasilinear triplet, the cyclic singlet, and the bent singlet isomers, respectively. It is concluded that the spectroscopic constants determined for the cyclic and bent singlet isomers are the most accurate available, and it is hoped that these will be useful in the interpretation of high-resolution astronomical observations or laboratory experiments.
Fortenberry, Ryan C; Huang, Xinchuan; Schwenke, David W; Lee, Timothy J
2014-02-01
In this work, computational procedures are employed to compute the rotational and rovibrational spectra and line lists for H2O, CO2, and SO2. Building on the established use of quartic force fields, MP2 and CCSD(T) Dipole Moment Surfaces (DMSs) are computed for each system of study in order to produce line intensities as well as the transition energies. The computed results exhibit a clear correlation to reference data available in the HITRAN database. Additionally, even though CCSD(T) DMSs produce more accurate intensities as compared to experiment, the use of MP2 DMSs results in reliable line lists that are still comparable to experiment. The use of the less computationally costly MP2 method is beneficial in the study of larger systems where use of CCSD(T) would be more costly. PMID:23692860
A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O
NASA Astrophysics Data System (ADS)
Huang, Xinchuan; Lee, Timothy J.
2008-07-01
A procedure for the calculation of molecular quartic force fields (QFFs) is proposed and investigated. The goal is to generate highly accurate ab initio QFFs that include many of the so-called ``small'' effects that are necessary to achieve high accuracy. The small effects investigated in the present study include correlation of the core electrons (core correlation), extrapolation to the one-particle basis set limit, correction for scalar relativistic contributions, correction for higher-order correlation effects, and inclusion of diffuse functions in the one-particle basis set. The procedure is flexible enough to allow for some effects to be computed directly, while others may be added as corrections. A single grid of points is used and is centered about an initial reference geometry that is designed to be as close as possible to the final ab initio equilibrium structure (with all effects included). It is shown that the least-squares fit of the QFF is not compromised by the added corrections, and the balance between elimination of contamination from higher-order force constants while retaining energy differences large enough to yield meaningful quartic force constants is essentially unchanged from the standard procedures we have used for many years. The initial QFF determined from the least-squares fit is transformed to the exact minimum in order to eliminate gradient terms and allow for the use of second-order perturbation theory for evaluation of spectroscopic constants. It is shown that this step has essentially no effect on the quality of the QFF largely because the initial reference structure is, by design, very close to the final ab initio equilibrium structure. The procedure is used to compute an accurate, purely ab initio QFF for the H2O molecule, which is used as a benchmark test case. The procedure is then applied to the ground and first excited electronic states of the HO2+ molecular cation. Fundamental vibrational frequencies and spectroscopic
Huang, Xinchuan; Taylor, Peter R; Lee, Timothy J
2011-05-19
High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit, and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants by use of both vibrational second-order perturbation theory and variational methods to solve the nuclear Schrödinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C(3)H(3)(+), obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C(3)H(3)(+) and l-C(3)H(3)(+) are the most reliable available for the free gas-phase species, and it is hoped that these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations. PMID:21510653
NASA Technical Reports Server (NTRS)
Huang, Xinchuan; Taylor, Peter R.; Lee, Timothy J.
2011-01-01
High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Martin, Jan M. L.; Kwak, Dochan (Technical Monitor)
2002-01-01
The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all N-14 and N-15 isotopomers of the high energy density material T(sub d)N(sub 4). The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers are not due to different isotopomers of T(sub d)N(sub 4). The most sophisticated thermochemical calculations to date yield a N(sub 4) -> 2N(sub 2) heat of reaction of 182.22 +/- 0.5 kcal/mol at 0 K (180.64 +/- 0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T(sub d)N(sub 4).
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Martin, Jan M. L.; Dateo, Christopher E.; Taylor, Peter R.
1995-01-01
The XCN and XNC (X = F, Cl) isomers have been investigated using the CCSD(T) method in conjunction with correlation consistent basis sets. Equilibrium geometries, harmonic frequencies, anharmonic constants, fundamental frequencies, and heats of formation have been evaluated. Agreement with experiment for the fundamental frequencies is very good, even for nu(sub 2), for CICN, which is subject to a strong Fermi resonance with 2nu(sub 3). It is also shown that a second-order perturbation theory approach to solving the nuclear Schroedinger equation gives results in excellent agreement with essentially exact variational calculations. This is true even for nu(sub 2) of ClCN, provided that near-singular terms are eliminated from the perturbation theory formulas and the appropriate Fermi interaction energy matrix is then diagonalized. A band at 615/cm, tentatively assigned as the Cl-N stretch in ClNC in matrix isolation experiments, is shown not to be due to ClNC. Accurate atomization energies are determined and are used to evaluate accurate heats of formation (3.1 +/- 1.5, 33.2 +/- 1.5, 72.6 +/- 1.5, and 75.9 +/- 1.5 kcal/mol for FCN, ClCN, FNC, and ClNC, respectively). It is expected that the theoretical heats of formation for FCN, FNC, and ClNC are the most accurate available.
Huang, Xinchuan; Valeev, Edward F; Lee, Timothy J
2010-12-28
One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H(2)O, N(2)H(+), NO(2)(+), and C(2)H(2) molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N(2)H(+) where it is concluded that basis set extrapolation is still preferred. The differences for H(2)O and NO(2)(+) are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C(2)H(2), however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)(R12), incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N(2)H(+) and NO(2)(+) were computed, including basis set extrapolation, core-correlation, scalar
On the use of quartic force fields in variational calculations
NASA Astrophysics Data System (ADS)
Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.
2013-06-01
Quartic force fields (QFFs) have been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this letter we discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm-1 or better compared to experiment. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods.
On the Use of Quartic Force Fields in Variational Calculations
NASA Technical Reports Server (NTRS)
Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.
2013-01-01
The use of quartic force fields (QFFs) has been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this paper we outline and discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine(-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can effectively describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods. Cases are referenced where variational computations coupled with transformed QFFs produce accuracies compared to experiment for fundamental frequencies on the order of 5 cm(exp -1) and often as good as 1 cm(exp -1).
Theis, Riley A; Fortenberry, Ryan C
2015-05-21
The argonium cation, ArH(+), has been previously detected in nature for the first time. This cation is believed to form through the gas-phase reaction of Ar(+) and H2. In this work, quantum chemical techniques show that the reaction of Ar and H3(+) may be a viable alternative or contributor to the creation of ArH(+) corroborating previous analysis. In order to further evaluate this claim, highly accurate quartic force field computations are used to produce spectroscopic data and anharmonic vibrational frequencies for ArH3(+) in its 18 isotopologues. NeH3(+) is also analyzed but has a low Ne-H3(+) dissociation barrier. Therefore, it less likely to be observed. Consequently, NeH(+) is also unlikely to be formed from NeH3(+) as it was also not from NeH2(+). PMID:25923978
Analytic cubic and quartic force fields using density-functional theory
Ringholm, Magnus; Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth; Jonsson, Dan; Bast, Radovan; Ekström, Ulf; Helgaker, Trygve
2014-01-21
We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.
Analytic cubic and quartic force fields using density-functional theory.
Ringholm, Magnus; Jonsson, Dan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas J; Ekström, Ulf; Helgaker, Trygve; Ruud, Kenneth
2014-01-21
We present the first analytic implementation of cubic and quartic force constants at the level of Kohn-Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange-correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree-Fock results. The Hartree-Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants. PMID:25669359
The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
NASA Astrophysics Data System (ADS)
Fortenberry, Ryan C.; Huang, Xinchuan; Francisco, Joseph S.; Crawford, T. Daniel; Lee, Timothy J.
2011-10-01
In the search for a full mechanism creating CO2 from OH + CO, it has been suggested that creation of the hydroxyformyl or HOCO radical may be a necessary step. This reaction and its transient intermediate may also be responsible for the regeneration of CO2 in such high quantities in the atmosphere of Mars. Past spectroscopic observations of this radical have been limited and a full gas phase set of the fundamental vibrational frequencies of the HOCO radical has not been reported. Using established, highly accurate quantum chemical coupled cluster techniques and quartic force fields, we are able to compute all six fundamental vibrational frequencies and other spectroscopic constants for trans-HOCO in the gas phase. These methods have yielded rotational constants that are within 0.01 cm-1 for A0 and 10-4 cm-1 for B0 and C0 compared with experiment as well as fundamental vibrational frequencies within 4 cm-1 of the known gas phase experimental ν1 and ν2 modes. Such results lead us to conclude that our prediction of the other four fundamental modes of trans-HOCO are also quite reliable for comparison to future experimental observation, though the discrepancy for the torsional mode may be larger since it is fairly anharmonic. With the upcoming European Space Agency/NASA ExoMars Trace Gas Orbiter, these data may help to establish whether HOCO is present in the Martian sky and what role it may play in the retention of a CO2-rich atmosphere. Furthermore, these data may also help to clear up questions built around the fundamental chemical process of how exactly the OH + CO reaction progresses.
ERIC Educational Resources Information Center
Kulkarni, R. G.
2007-01-01
A technique is presented, which is different from the well-known Ferrari's method, to solve a general quartic equation. Formulae for the four roots of quartic are derived. A numerical example verifies the formulae obtained.
Ramakrishnan, Raghunathan; Rauhut, Guntram
2015-04-21
Semi-quartic force fields (QFF) rely on a Taylor-expansion of the multi-dimensional Born-Oppenheimer potential energy surface (PES) and are frequently used within the calculation of anharmonic vibrational frequencies based on 2nd order vibrational perturbation theory (VPT2). As such they are usually determined by differentiation of the electronic energy with respect to the nuclear coordinates. Alternatively, potential energy surfaces can be expanded in terms of multi-mode expansions, which typically do not require any derivative techniques. The computational effort to retrieve QFF from size-reduced multi-mode expansions has been studied and has been compared with standard Taylor-expansions. As multi-mode expansions allow for the convenient introduction of subtle approximations, these will be discussed in some detail. In addition, a preliminary study about the applicability of a generalized Duschinsky transformation to QFFs is provided. This transformation allows for the efficient evaluation of VPT2 frequencies of isotopologues from the PES of the parent compound and thus avoids the recalculation of PESs in different axes systems.
Huang, Xinchuan; Fortenberry, Ryan C; Lee, Timothy J
2013-08-28
The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(J) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(-1), and the vibrational configuration interaction computed result is 3330.9 cm(-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the interstellar medium and the laboratory. PMID:24007003
NASA Technical Reports Server (NTRS)
Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.
2013-01-01
The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.
NASA Astrophysics Data System (ADS)
Hollman, David S.; Schaefer, Henry F.
2012-02-01
Explicitly correlated ab initio methods have been used to compute full quartic force fields for the three chain minima for HOOOOH, which are found to lie within 1 kcal mol-1. The CCSD(T)-F12 method with the cc-pVTZ-F12 basis set was used to compute equilibrium structures, anharmonic vibrational frequencies, and rotational constants for HOOH, HOOOH, and three chain isomers of HOOOOH, with the two former force fields being used as benchmarks for the latter three. The full quartic force fields were computed in such a way as to yield fundamental frequencies for all isotopologues at once. The present research confirms the recent experimental identification of HOOOH and provides reliable force fields in support of future experimental work on the enigmatic bonding paradigms involved in the HOOOOH chain.
NASA Astrophysics Data System (ADS)
Theis, Riley A.; Fortenberry, Ryan C.
2016-03-01
The discovery of ArH+ in the interstellar medium has shown that noble gas chemistry may be of more chemical significance than previously believed. The present work extends the known chemistry of small noble gas molecules to NeOH+ and ArOH+. Besides their respective neonium and argonium diatomic cation cousins, these hydroxyl cation molecules are the most stable small noble gas molecules analyzed of late. ArOH+ is once again more stable than the neon cation, but both are well-behaved enough for a complete quartic force field analysis of their rovibrational properties. The Ar-O bond in ArOH+ , for instance, is roughly three-quarters of the strength of the Ar-H bond in ArH+ highlighting the rigidity of this system. The rotational constants, geometries, and vibrational frequencies for both molecules and their various isotopologues are computed from ab initio quantum chemical theory at high-level, and it is shown that these cations may form in regions where peroxy or weakly-bound alcohols may be present. The resulting data should be of significant assistance for the laboratory or observational analysis of these potential interstellar molecules.
Wang, Xiaohong; Huang, Xinchuan; Bowman, Joel M; Lee, Timothy J
2013-12-14
We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C4. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm(-1) between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C4 combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of (12)C4 and two C2v-symmetry, single (13)C-substituted isotopologues are presented, which may help identification of cyclic C4 in future experimental analyses or astronomical observations. PMID:24329063
NASA Technical Reports Server (NTRS)
Wang, Xiaohong; Huang, Xinchuan; Bowman, Joel M.; Lee, Timothy J.
2013-01-01
We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C4. Vibrational fundamentals, combinations and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configurationinteraction (VCI) approach. Agreement is within 10 cm(exp -1) between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2- QFF and MM-QFF results is also good for the C4 combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of (12)C4 and two C(sub 2v)-symmetry, single (13)C-substituted isotopologues are presented, which may help identification of cyclic C4 in future experimental analyses or astronomical observations.
Fortenberry, Ryan C.; Francisco, Joseph S.
2015-08-28
The SNO and OSN radical isomers are likely to be of significance in atmospheric and astrochemistry, but very little is known about their gas phase spectroscopic properties. State-of-the-art ab initio composite quartic force fields are employed to analyze the rovibrational features for both systems. Comparison to condensed-phase experimental data for SNO has shown that the 1566.4 cm{sup −1} ν{sub 1} N–O stretch is indeed exceptionally bright and likely located in this vicinity for subsequent gas phase experimental analysis. The OSN ν{sub 1} at 1209.4 cm{sup −1} is better described as the antisymmetric stretch in this molecule and is also quite bright. The full vibrational, rotational, and rovibrational data are provided for SNO and OSN and their single {sup 15}N, {sup 18}O, and {sup 34}S isotopic substitutions in order to give a more complete picture as to the chemical physics of these molecules.
Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M
2015-12-14
Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned. PMID:26671382
Mackie, Cameron J. Candian, Alessandra; Tielens, Alexander G. G. M.; Huang, Xinchuan; Maltseva, Elena; Buma, Wybren Jan; Petrignani, Annemieke; Oomens, Jos; Lee, Timothy J.
2015-12-14
Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.
NASA Astrophysics Data System (ADS)
Mackie, Cameron J.; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J.; Tielens, Alexander G. G. M.
2015-12-01
Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.
Control Strategies for Accurate Force Generation and Relaxation.
Ohtaka, Chiaki; Fujiwara, Motoko
2016-10-01
Characteristics and motor strategies for force generation and force relaxation were examined using graded tasks during isometric force control. Ten female college students (M age = 20.2 yr., SD = 1.1) were instructed to accurately control the force of isometric elbow flexion using their right arm to match a target force level as quickly as possible. They performed: (1) a generation task, wherein they increased their force from 0% maximum voluntary force to 20% maximum voluntary force (0%-20%), 40% maximum voluntary force (0%-40%), or 60% maximum voluntary force (0%-60%) and (2) and a relaxation task, in which they decreased their force from 60% maximum voluntary force to 40% maximum voluntary force (60%-40%), 20% maximum voluntary force (60%-20%), or to 0% maximum voluntary force (60%-0%). Produced force parameters of point of accuracy (force level, error), quickness (reaction time, adjustment time, rate of force development), and strategy (force wave, rate of force development) were analyzed. Errors of force relaxation were all greater, and reaction times shorter, than those of force generation. Adjustment time depended on the magnitude of force and peak rates of force development and force relaxation differed. Controlled relaxation of force is more difficult with low magnitude of force control. PMID:27555365
NASA Technical Reports Server (NTRS)
Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.
2014-01-01
The spectroscopic constants and vibrational frequencies for the 1(sup 3)A' states of HNC, DNC, HOC+, and DOC+ are computed and discussed in this work. The reliable CcCR quartic force field based on high-level coupled cluster ab initio quantum chemical computations is exclusively utilized to provide the anharmonic potential. Then, second order vibrational perturbation theory and vibrational configuration interaction methods are employed to treat the nuclear Schroedinger equation. Second-order perturbation theory is also employed to provide spectroscopic data for all molecules examined. The relationship between these molecules and the corresponding 1(sup 3)A' HCN and HCO+ isomers is further developed here. These data are applicable to laboratory studies involving formation of HNC and HOC+ as well as astronomical observations of chemically active astrophysical environments.
NASA Technical Reports Server (NTRS)
Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.
2013-01-01
It has been shown that rotational lines observed in the Horsehead nebula photon-dominated-region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 (sup 1)A' C3H(-). The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D-eff for C3H(-) is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H(+). As a result, 1 (sup 1)A' C3H(-). is a more viable candidate for these observed rotational transitions and would be the seventh confirmed interstellar anion detected within the past decade and the first C(sub n)H(-) molecular anion with an odd n.
Wang, Xiaohong; Bowman, Joel M.; Huang, Xinchuan; Lee, Timothy J.
2013-12-14
We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C{sub 4}. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm{sup −1} between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C{sub 4} combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of {sup 12}C{sub 4} and two C{sub 2v}-symmetry, single {sup 13}C-substituted isotopologues are presented, which may help identification of cyclic C{sub 4} in future experimental analyses or astronomical observations.
Fortenberry, Ryan C.; Lee, Timothy J.; Huang, Xinchuan; Crawford, T. Daniel
2013-07-20
It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C{sub 3}H{sup +}, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 {sup 1} A' C{sub 3}H{sup -}. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D{sub eff} for C{sub 3}H{sup -} is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C{sub 3}H{sup +}. As a result, 1 {sup 1} A' C{sub 3}H{sup -} is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C{sub 6}H{sup -} may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C{sub 3}H{sup -} could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C{sub 3}H{sup -} could be greater than the rate of its destruction. C{sub 3}H{sup -} would be the seventh confirmed interstellar anion detected within the past decade and the first C{sub n}H{sup -} molecular anion with an odd n.
NASA Astrophysics Data System (ADS)
Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.
2013-07-01
It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 1 A' C3H-. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D eff for C3H- is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H+. As a result, 1 1 A' C3H- is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C6H- may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C3H- could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C3H- could be greater than the rate of its destruction. C3H- would be the seventh confirmed interstellar anion detected within the past decade and the first C n H- molecular anion with an odd n.
A general, accurate procedure for calculating molecular interaction force.
Yang, Pinghai; Qian, Xiaoping
2009-09-15
The determination of molecular interaction forces, e.g., van der Waals force, between macroscopic bodies is of fundamental importance for understanding sintering, adhesion and fracture processes. In this paper, we develop an accurate, general procedure for van der Waals force calculation. This approach extends a surface formulation that converts a six-dimensional (6D) volume integral into a 4D surface integral for the force calculation. It uses non-uniform rational B-spline (NURBS) surfaces to represent object surfaces. Surface integrals are then done on the parametric domain of the NURBS surfaces. It has combined advantages of NURBS surface representation and surface formulation, including (1) molecular interactions between arbitrary-shaped objects can be represented and evaluated by the NURBS model further common geometries such as spheres, cones, planes can be represented exactly and interaction forces are thus calculated accurately; (2) calculation efficiency is improved by converting the volume integral to the surface integral. This approach is implemented and validated via its comparison with analytical solutions for simple geometries. Calculation of van der Waals force between complex geometries with surface roughness is also demonstrated. A tutorial on the NURBS approach is given in Appendix A. PMID:19596335
Blanco-Redondo, Andrea; de Sterke, C Martijn; Martijn, de Sterke C; Sipe, J E; Krauss, Thomas F; Eggleton, Benjamin J; Husko, Chad
2016-01-01
Temporal optical solitons have been the subject of intense research due to their intriguing physics and applications in ultrafast optics and supercontinuum generation. Conventional bright optical solitons result from the interaction of anomalous group-velocity dispersion and self-phase modulation. Here we experimentally demonstrate a class of bright soliton arising purely from the interaction of negative fourth-order dispersion and self-phase modulation, which can occur even for normal group-velocity dispersion. We provide experimental and numerical evidence of shape-preserving propagation and flat temporal phase for the fundamental pure-quartic soliton and periodically modulated propagation for the higher-order pure-quartic solitons. We derive the approximate shape of the fundamental pure-quartic soliton and discover that is surprisingly Gaussian, exhibiting excellent agreement with our experimental observations. Our discovery, enabled by precise dispersion engineering, could find applications in communications, frequency combs and ultrafast lasers. PMID:26822758
Blanco-Redondo, Andrea; Martijn, de Sterke C.; Sipe, J.E.; Krauss, Thomas F.; Eggleton, Benjamin J.; Husko, Chad
2016-01-01
Temporal optical solitons have been the subject of intense research due to their intriguing physics and applications in ultrafast optics and supercontinuum generation. Conventional bright optical solitons result from the interaction of anomalous group-velocity dispersion and self-phase modulation. Here we experimentally demonstrate a class of bright soliton arising purely from the interaction of negative fourth-order dispersion and self-phase modulation, which can occur even for normal group-velocity dispersion. We provide experimental and numerical evidence of shape-preserving propagation and flat temporal phase for the fundamental pure-quartic soliton and periodically modulated propagation for the higher-order pure-quartic solitons. We derive the approximate shape of the fundamental pure-quartic soliton and discover that is surprisingly Gaussian, exhibiting excellent agreement with our experimental observations. Our discovery, enabled by precise dispersion engineering, could find applications in communications, frequency combs and ultrafast lasers. PMID:26822758
NASA Astrophysics Data System (ADS)
Blanco-Redondo, Andrea; Martijn, De Sterke C.; Sipe, J. E.; Krauss, Thomas F.; Eggleton, Benjamin J.; Husko, Chad
2016-01-01
Temporal optical solitons have been the subject of intense research due to their intriguing physics and applications in ultrafast optics and supercontinuum generation. Conventional bright optical solitons result from the interaction of anomalous group-velocity dispersion and self-phase modulation. Here we experimentally demonstrate a class of bright soliton arising purely from the interaction of negative fourth-order dispersion and self-phase modulation, which can occur even for normal group-velocity dispersion. We provide experimental and numerical evidence of shape-preserving propagation and flat temporal phase for the fundamental pure-quartic soliton and periodically modulated propagation for the higher-order pure-quartic solitons. We derive the approximate shape of the fundamental pure-quartic soliton and discover that is surprisingly Gaussian, exhibiting excellent agreement with our experimental observations. Our discovery, enabled by precise dispersion engineering, could find applications in communications, frequency combs and ultrafast lasers.
Collective Quartics from Simple Groups
Hook, Anson; Wacker, Jay G.; /SLAC
2010-08-26
This article classifies Little Higgs models that have collective quartic couplings. There are two classes of collective quartics: Special Cosets and Special Quartics. After taking into account dangerous singlets, the smallest Special Coset models are SU(5)/SO(5) and SU(6)/Sp(6). The smallest Special Quartic model is SU(5)/SU(3) x SU(2) x U(1) and has not previously been considered as a candidate Little Higgs model.
Motor equivalence during multi-finger accurate force production
Mattos, Daniela; Schöner, Gregor; Zatsiorsky, Vladimir M.; Latash, Mark L.
2014-01-01
We explored stability of multi-finger cyclical accurate force production action by analysis of responses to small perturbations applied to one of the fingers and inter-cycle analysis of variance. Healthy subjects performed two versions of the cyclical task, with and without an explicit target. The “inverse piano” apparatus was used to lift/lower a finger by 1 cm over 0.5 s; the subjects were always instructed to perform the task as accurate as they could at all times. Deviations in the spaces of finger forces and modes (hypothetical commands to individual fingers) were quantified in directions that did not change total force (motor equivalent) and in directions that changed the total force (non-motor equivalent). Motor equivalent deviations started immediately with the perturbation and increased progressively with time. After a sequence of lifting-lowering perturbations leading to the initial conditions, motor equivalent deviations were dominating. These phenomena were less pronounced for analysis performed with respect to the total moment of force with respect to an axis parallel to the forearm/hand. Analysis of inter-cycle variance showed consistently higher variance in a subspace that did not change the total force as compared to the variance that affected total force. We interpret the results as reflections of task-specific stability of the redundant multi-finger system. Large motor equivalent deviations suggest that reactions of the neuromotor system to a perturbation involve large changes of neural commands that do not affect salient performance variables, even during actions with the purpose to correct those salient variables. Consistency of the analyses of motor equivalence and variance analysis provides additional support for the idea of task-specific stability ensured at a neural level. PMID:25344311
Accurate Satellite-Derived Estimates of Tropospheric Ozone Radiative Forcing
NASA Technical Reports Server (NTRS)
Joiner, Joanna; Schoeberl, Mark R.; Vasilkov, Alexander P.; Oreopoulos, Lazaros; Platnick, Steven; Livesey, Nathaniel J.; Levelt, Pieternel F.
2008-01-01
Estimates of the radiative forcing due to anthropogenically-produced tropospheric O3 are derived primarily from models. Here, we use tropospheric ozone and cloud data from several instruments in the A-train constellation of satellites as well as information from the GEOS-5 Data Assimilation System to accurately estimate the instantaneous radiative forcing from tropospheric O3 for January and July 2005. We improve upon previous estimates of tropospheric ozone mixing ratios from a residual approach using the NASA Earth Observing System (EOS) Aura Ozone Monitoring Instrument (OMI) and Microwave Limb Sounder (MLS) by incorporating cloud pressure information from OMI. Since we cannot distinguish between natural and anthropogenic sources with the satellite data, our estimates reflect the total forcing due to tropospheric O3. We focus specifically on the magnitude and spatial structure of the cloud effect on both the shortand long-wave radiative forcing. The estimates presented here can be used to validate present day O3 radiative forcing produced by models.
Direct computation of parameters for accurate polarizable force fields
Verstraelen, Toon Vandenbrande, Steven; Ayers, Paul W.
2014-11-21
We present an improved electronic linear response model to incorporate polarization and charge-transfer effects in polarizable force fields. This model is a generalization of the Atom-Condensed Kohn-Sham Density Functional Theory (DFT), approximated to second order (ACKS2): it can now be defined with any underlying variational theory (next to KS-DFT) and it can include atomic multipoles and off-center basis functions. Parameters in this model are computed efficiently as expectation values of an electronic wavefunction, obviating the need for their calibration, regularization, and manual tuning. In the limit of a complete density and potential basis set in the ACKS2 model, the linear response properties of the underlying theory for a given molecular geometry are reproduced exactly. A numerical validation with a test set of 110 molecules shows that very accurate models can already be obtained with fluctuating charges and dipoles. These features greatly facilitate the development of polarizable force fields.
Accurate forced-choice recognition without awareness of memory retrieval.
Voss, Joel L; Baym, Carol L; Paller, Ken A
2008-06-01
Recognition confidence and the explicit awareness of memory retrieval commonly accompany accurate responding in recognition tests. Memory performance in recognition tests is widely assumed to measure explicit memory, but the generality of this assumption is questionable. Indeed, whether recognition in nonhumans is always supported by explicit memory is highly controversial. Here we identified circumstances wherein highly accurate recognition was unaccompanied by hallmark features of explicit memory. When memory for kaleidoscopes was tested using a two-alternative forced-choice recognition test with similar foils, recognition was enhanced by an attentional manipulation at encoding known to degrade explicit memory. Moreover, explicit recognition was most accurate when the awareness of retrieval was absent. These dissociations between accuracy and phenomenological features of explicit memory are consistent with the notion that correct responding resulted from experience-dependent enhancements of perceptual fluency with specific stimuli--the putative mechanism for perceptual priming effects in implicit memory tests. This mechanism may contribute to recognition performance in a variety of frequently-employed testing circumstances. Our results thus argue for a novel view of recognition, in that analyses of its neurocognitive foundations must take into account the potential for both (1) recognition mechanisms allied with implicit memory and (2) recognition mechanisms allied with explicit memory. PMID:18519546
Chung, Koo-Hyun; Pratt, Jon R; Reitsma, Mark G
2010-01-19
The colloidal probe technique for atomic force microscopy (AFM) has allowed the investigation of an extensive range of surface force phenomena, including the measurement of frictional (lateral) forces between numerous materials. The quantitative accuracy of such friction measurements is often debated, in part due to a lack of confidence in existing calibration strategies. Here we compare three in situ AFM lateral force calibration techniques using a single colloidal probe, seeking to establish a foundation for quantitative measurement by linking these techniques to accurate force references available at the National Institute of Standards and Technology. We introduce a procedure for calibrating the AFM lateral force response to known electrostatic forces applied directly to the conductive colloidal probe. In a second procedure, we apply known force directly to the colloidal probe using a precalibrated piezo-resistive reference cantilever. We found agreement between these direct methods on the order of 2% (within random uncertainty for both measurements). In a third procedure, we performed a displacement-based calibration using the piezo-resistive reference cantilever as a stiffness reference artifact. The method demonstrated agreement on the order of 7% with the direct force methods, with the difference attributed to an expected systematic uncertainty, caused by in-plane deflection in the cantilever during loading. The comparison establishes the existing limits of instrument accuracy and sets down a basis for selection criteria for materials and methods in colloidal probe friction (lateral) force measurements via atomic force microscopy. PMID:19827782
NASA Astrophysics Data System (ADS)
He, Hong-Jian
1998-08-01
We review the recent progress in studying the anomalous electroweak quartic gauge boson couplings (QGBCs) at the LHC and the next generation high energy e±e- linear colliders (LCs). The main focus is put onto the strong electroweak symmetry breaking scenario in which the non-decoupling guarantees sizable new physics effects for the QGBCs. After commenting upon the current low energy indirect bounds and summarizing the theoretical patterns of QGBCs predicted by the typical resonance/non-resonance models, we review our systematic model-independent analysis on bounding them via WW-fusion and WWZ/ZZZ-production. The interplay of the two production mechanisms and the important role of the beam-polarization at the LCs are emphasized. The same physics may be similarly and better studied at a multi-TeV muon collider with high luminosity.
Accurate force spectroscopy in tapping mode atomic force microscopy in liquids
NASA Astrophysics Data System (ADS)
Xu, Xin; Melcher, John; Raman, Arvind
2010-01-01
Existing force spectroscopy methods in tapping mode atomic force microscopy (AFM) such as higher harmonic inversion [M. Stark, R. W. Stark, W. M. Heckl, and R. Guckenberger, Proc. Natl. Acad. Sci. U.S.A. 99, 8473 (2002)] or scanning probe acceleration microscopy [J. Legleiter, M. Park, B. Cusick, and T. Kowalewski, Proc. Natl. Acad. Sci. U.S.A. 103, 4813 (2006)] or integral relations [M. Lee and W. Jhe, Phys. Rev. Lett. 97, 036104 (2006); S. Hu and A. Raman, Nanotechnology 19, 375704 (2008); H. Hölscher, Appl. Phys. Lett. 89, 123109 (2006); A. J. Katan, Nanotechnology 20, 165703 (2009)] require and assume as an observable the tip dynamics in a single eigenmode of the oscillating microcantilever. We demonstrate that this assumption can distort significantly the extracted tip-sample interaction forces when applied to tapping mode AFM with soft cantilevers in liquid environments. This exception is due to the fact that under these conditions the second eigenmode is momentarily excited and the observed tip dynamics clearly contains contributions from the fundamental and second eigenmodes. To alleviate this problem, a simple experimental method is proposed to screen the second eigenmode contributions in the observed tip deflection signal to allow accurate tip-sample force reconstruction in liquids. The method is implemented experimentally to reconstruct interaction forces on polymer, bacteriorhodopsin membrane, and mica samples in buffer solutions.
Developing accurate molecular mechanics force fields for conjugated molecular systems.
Do, Hainam; Troisi, Alessandro
2015-10-14
A rapid method to parameterize the intramolecular component of classical force fields for complex conjugated molecules is proposed. The method is based on a procedure of force matching with a reference electronic structure calculation. It is particularly suitable for those applications where molecular dynamics simulations are used to generate structures that are therefore analysed by electronic structure methods, because it is possible to build force fields that are consistent with electronic structure calculations that follow classical simulations. Such applications are commonly encountered in organic electronics, spectroscopy of complex systems and photobiology (e.g. photosynthetic systems). We illustrate the method by parameterizing the force fields of a molecule used in molecular semiconductors (2,2-dicyanovinyl-capped S,N-heteropentacene or DCV-SN5), a polymeric semiconductor (thieno[3,2-b]thiophene-diketopyrrolopyrrole TT-DPP) and a chromophore embedded in a protein environment (15,16-dihydrobiliverdin or DBV) where several hundreds of parameters need to be optimized in parallel. PMID:26349916
Quartic Rotation Criteria and Algorithms.
ERIC Educational Resources Information Center
Clarkson, Douglas B.; Jennrich, Robert I.
1988-01-01
Most of the current analytic rotation criteria for simple structure in factor analysis are summarized and identified as members of a general symmetric family of quartic criteria. A unified development of algorithms for orthogonal and direct oblique rotation using arbitrary criteria from this family is presented. (Author/TJH)
Accurate Extraction of Electrostatic Force by a Voltage-Pulse Force Spectroscopy.
Inami, Eiichi; Sugimoto, Yoshiaki
2015-06-19
The classification of interaction forces between two approaching bodies is important in a wide range of research fields. Here, we propose a method to unambiguously extract the electrostatic force (F(ele)), which is one of the most significant forces. This method is based on the measurement of the energy dissipation under applied voltage pulse between an atomic force microscopy (AFM) tip and sample. It allowed us to obtain F(ele) as a function of the tip-sample distance and voltage including the distance-independent part, to which conventional AFM is insensitive. The obtained F(ele) curves nicely fit the analytical model, enabling estimation of the geometry of the tip. The distance-dependent contact potential difference could also be correctly obtained by the measured F(ele), opening an alternative route to quantitative Kelvin probe force microscopy. PMID:26196989
Accurate Extraction of Electrostatic Force by a Voltage-Pulse Force Spectroscopy
NASA Astrophysics Data System (ADS)
Inami, Eiichi; Sugimoto, Yoshiaki
2015-06-01
The classification of interaction forces between two approaching bodies is important in a wide range of research fields. Here, we propose a method to unambiguously extract the electrostatic force (Fele ), which is one of the most significant forces. This method is based on the measurement of the energy dissipation under applied voltage pulse between an atomic force microscopy (AFM) tip and sample. It allowed us to obtain Fele as a function of the tip-sample distance and voltage including the distance-independent part, to which conventional AFM is insensitive. The obtained Fele curves nicely fit the analytical model, enabling estimation of the geometry of the tip. The distance-dependent contact potential difference could also be correctly obtained by the measured Fele, opening an alternative route to quantitative Kelvin probe force microscopy.
NASA Astrophysics Data System (ADS)
Inami, Eiichi; Sugimoto, Yoshiaki
2016-08-01
We propose a new method of extracting electrostatic force. The technique is based on frequency modulation atomic force microscopy (FM-AFM) combined with a voltage pulse. In this method, the work that the electrostatic field does on the oscillating tip is measured through the cantilever energy dissipation. This allows us to directly extract capacitive forces including the longer range part, to which the conventional FM-AFM is insensitive. The distance-dependent contact potential difference, which is modulated by local charges distributed on the surfaces of the tip and/or sample, could also be correctly obtained. In the absence of local charges, our method can perfectly reproduce the electrostatic force as a function of the distance and the bias voltage. Furthermore, we demonstrate that the system serves as a sensitive sensor enabling us to check the existence of the local charges such as trapped charges and patch charges.
Accurate noncontact calibration of colloidal probe sensitivities in atomic force microscopy
Chung, Koo-Hyun; Shaw, Gordon A.; Pratt, Jon R.
2009-06-15
The absolute force sensitivities of colloidal probes comprised of atomic force microscope, or AFM, cantilevers with microspheres attached to their distal ends are measured. The force sensitivities are calibrated through reference to accurate electrostatic forces, the realizations of which are described in detail. Furthermore, the absolute accuracy of a common AFM force calibration scheme, known as the thermal noise method, is evaluated. It is demonstrated that the thermal noise method can be applied with great success to colloidal probe calibration in air and in liquid to yield force measurements with relative standard uncertainties below 5%. Techniques to combine the electrostatics-based determination of the AFM force sensitivity with measurements of the colloidal probe's thermal noise spectrum to compute noncontact estimates of the displacement sensitivity and spring constant are also developed.
Breaking Points in Quartic Maps
NASA Astrophysics Data System (ADS)
Romera, M.; Pastor, G.; Martin, A.; Orue, A. B.; Montoya, F.; Danca, M.-F.
Dynamical systems, whether continuous or discrete, are used by physicists in order to study nonlinear phenomena. In the case of discrete dynamical systems, one of the most used is the quadratic map depending on a parameter. However, some phenomena can depend alternatively on two values of the same parameter. We use the quadratic map xn+1 = 1 - axn2 when the parameter alternates between two values during the iteration process. In this case, the orbit of the alternate system is the sum of the orbits of two quartic maps. The bifurcation diagrams of these maps present breaking points at which there is an abrupt change in their evolution.
NASA Astrophysics Data System (ADS)
Shavezipur, M.; Li, G. H.; Laboriante, I.; Gou, W. J.; Carraro, C.; Maboudian, R.
2011-11-01
This paper reports on accurate analysis of adhesion force between polysilicon-polysilicon surfaces in micro-/nanoelectromechanical systems (M/NEMS). The measurement is carried out using double-clamped beams. Electrostatic actuation and structural restoring force are exploited to respectively initiate and terminate the contact between the two surfaces under investigation. The adhesion force is obtained by balancing the electrostatic and mechanical forces acting on the beam just before the separation of the two surfaces. Different finite element models are developed to simulate the coupled-field multiphysics problem. The effects of fringing field in the electrostatic domain and geometric nonlinearity and residual stress in the structural domain are taken into consideration. Moreover, the beam stiffness is directly obtained for the case of combined loading (electrostatic and adhesion). Therefore, the overall electrostatic and structural forces used to extract the actual adhesion force from measured data are determined with high accuracy leading to accurate values for the adhesion force. The finite element simulations presented in this paper are not limited to adhesion force measurement and can be used to design or characterize electrostatically actuated devices such as MEM tunable capacitors and micromirrors, RF switches and M/NEM relays.
Age-related changes in multifinger synergies in accurate moment of force production tasks
Olafsdottir, Halla; Zhang, Wei; Zatsiorsky, Vladimir M.; Latash, Mark L.
2010-01-01
The purpose of this investigation was to document and quantify age-related differences in the coordination of fingers during a task that required production of an accurate time profile of the total moment of force by the four fingers of a hand. We hypothesized that elderly subjects would show a decreased ability to stabilize a time profile of the total moment of force, leading to larger indexes of moment variability compared with young subjects. The subjects followed a trapezoidal template on a computer screen by producing a time profile of the total moment of force while pressing down on force sensors with the four fingers of the right (dominant) hand. To quantify synergies, we used the framework of the uncontrolled manifold hypothesis. The elderly subjects produced larger total force, larger variance of both total force and total moment of force, and larger involvement of fingers that produced moment of force against the required moment direction (antagonist moment). This was particularly prominent during supination efforts. Young subjects showed covariation of commands to fingers across trials that stabilized the moment of total force (moment-stabilizing synergy), while elderly subjects failed to do so. Both subject groups showed similar indexes of covariation of commands to the fingers that stabilized the time profile of the total force. The lack of moment-stabilizing synergies may be causally related to the documented impairment of hand function with age. PMID:17204576
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.
Nyman, Jonas; Pundyke, Orla Sheehan; Day, Graeme M
2016-06-21
We present an assessment of the performance of several force fields for modelling intermolecular interactions in organic molecular crystals using the X23 benchmark set. The performance of the force fields is compared to several popular dispersion corrected density functional methods. In addition, we present our implementation of lattice vibrational free energy calculations in the quasi-harmonic approximation, using several methods to account for phonon dispersion. This allows us to also benchmark the force fields' reproduction of finite temperature crystal structures. The results demonstrate that anisotropic atom-atom multipole-based force fields can be as accurate as several popular DFT-D methods, but have errors 2-3 times larger than the current best DFT-D methods. The largest error in the examined force fields is a systematic underestimation of the (absolute) lattice energy. PMID:27230942
Equifinality and its violations in a redundant system: multifinger accurate force production
Wilhelm, Luke; Zatsiorsky, Vladimir M.
2013-01-01
We explored a hypothesis that transient perturbations applied to a redundant system result in equifinality in the space of task-related performance variables but not in the space of elemental variables. The subjects pressed with four fingers and produced an accurate constant total force level. The “inverse piano” device was used to lift and lower one of the fingers smoothly. The subjects were instructed “not to intervene voluntarily” with possible force changes. Analysis was performed in spaces of finger forces and finger modes (hypothetical neural commands to fingers) as elemental variables. Lifting a finger led to an increase in its force and a decrease in the forces of the other three fingers; the total force increased. Lowering the finger back led to a drop in the force of the perturbed finger. At the final state, the sum of the variances of finger forces/modes computed across repetitive trials was significantly higher than the variance of the total force/mode. Most variance of the individual finger force/mode changes between the preperturbation and postperturbation states was compatible with constant total force. We conclude that a transient perturbation applied to a redundant system leads to relatively small variance in the task-related performance variable (equifinality), whereas in the space of elemental variables much more variance occurs that does not lead to total force changes. We interpret the results within a general theoretical scheme that incorporates the ideas of hierarchically organized control, control with referent configurations, synergic control, and the uncontrolled manifold hypothesis. PMID:23904497
Improved dynamic compensation for accurate cutting force measurements in milling applications
NASA Astrophysics Data System (ADS)
Scippa, A.; Sallese, L.; Grossi, N.; Campatelli, G.
2015-03-01
Accurate cutting-force measurements appear to be the key information in most of the machining related studies as they are fundamental in understanding the cutting processes, optimizing the cutting operations and evaluating the presence of instabilities that could affect the effectiveness of cutting processes. A variety of specifically designed transducers are commercially available nowadays and many different approaches in measuring cutting forces are presented in literature. The available transducers, though, express some limitations since they are conditioned by the vibration of the surrounding system and by the transducer's natural frequency. These parameters can drastically affect the measurement accuracy in some cases; hence an effective and accurate tool is required to compensate those dynamically induced errors in cutting force measurements. This work is aimed at developing and testing a compensation technique based on Kalman filter estimator. Two different approaches named "band-fitting" and "parallel elaboration" methods, have been developed to extend applications of this compensation technique, especially for milling purpose. The compensation filter has been designed upon the experimentally identified system's dynamic and its accuracy and effectiveness has been evaluated by numerical and experimental tests. Finally its specific application in cutting force measurements compensation is described.
Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang
2015-01-01
Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson’s ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers. PMID:26510769
Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang
2015-01-01
Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers. PMID:26510769
NASA Astrophysics Data System (ADS)
Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang
2015-10-01
Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson’s ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.
NASA Technical Reports Server (NTRS)
Arnaiz, H. H.
1975-01-01
As part of a NASA program to evaluate current methods of predicting the performance of large, supersonic airplanes, the drag of the XB-70 airplane was measured accurately in flight at Mach numbers from 0.75 to 2.5. This paper describes the techniques used to determine engine net thrust and the drag forces charged to the propulsion system that were required for the in-flight drag measurements. The accuracy of the measurements and the application of the measurement techniques to aircraft with different propulsion systems are discussed. Examples of results obtained for the XB-70 airplane are presented.
Geng, Hao; Jiang, Fan; Wu, Yun-Dong
2016-05-19
Cyclic peptides (CPs) are promising candidates for drugs, chemical biology tools, and self-assembling nanomaterials. However, the development of reliable and accurate computational methods for their structure prediction has been challenging. Here, 20 all-trans CPs of 5-12 residues selected from Cambridge Structure Database have been simulated using replica-exchange molecular dynamics with four different force fields. Our recently developed residue-specific force fields RSFF1 and RSFF2 can correctly identify the crystal-like conformations of more than half CPs as the most populated conformation. The RSFF2 performs the best, which consistently predicts the crystal structures of 17 out of 20 CPs with rmsd < 1.1 Å. We also compared the backbone (ϕ, ψ) sampling of residues in CPs with those in short linear peptides and in globular proteins. In general, unlike linear peptides, CPs have local conformational free energies and entropies quite similar to globular proteins. PMID:27128113
Accurate formula for dissipative interaction in frequency modulation atomic force microscopy
Suzuki, Kazuhiro; Matsushige, Kazumi; Yamada, Hirofumi; Kobayashi, Kei; Labuda, Aleksander
2014-12-08
Much interest has recently focused on the viscosity of nano-confined liquids. Frequency modulation atomic force microscopy (FM-AFM) is a powerful technique that can detect variations in the conservative and dissipative forces between a nanometer-scale tip and a sample surface. We now present an accurate formula to convert the dissipation power of the cantilever measured during the experiment to damping of the tip-sample system. We demonstrated the conversion of the dissipation power versus tip-sample separation curve measured using a colloidal probe cantilever on a mica surface in water to the damping curve, which showed a good agreement with the theoretical curve. Moreover, we obtained the damping curve from the dissipation power curve measured on the hydration layers on the mica surface using a nanometer-scale tip, demonstrating that the formula allows us to quantitatively measure the viscosity of a nano-confined liquid using FM-AFM.
Accurate formula for dissipative interaction in frequency modulation atomic force microscopy
NASA Astrophysics Data System (ADS)
Suzuki, Kazuhiro; Kobayashi, Kei; Labuda, Aleksander; Matsushige, Kazumi; Yamada, Hirofumi
2014-12-01
Much interest has recently focused on the viscosity of nano-confined liquids. Frequency modulation atomic force microscopy (FM-AFM) is a powerful technique that can detect variations in the conservative and dissipative forces between a nanometer-scale tip and a sample surface. We now present an accurate formula to convert the dissipation power of the cantilever measured during the experiment to damping of the tip-sample system. We demonstrated the conversion of the dissipation power versus tip-sample separation curve measured using a colloidal probe cantilever on a mica surface in water to the damping curve, which showed a good agreement with the theoretical curve. Moreover, we obtained the damping curve from the dissipation power curve measured on the hydration layers on the mica surface using a nanometer-scale tip, demonstrating that the formula allows us to quantitatively measure the viscosity of a nano-confined liquid using FM-AFM.
Lee, M.W.; Meuwly, M.
2013-01-01
The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.
Lee, Myung Won; Meuwly, Markus
2013-12-14
The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories. PMID:24170171
Accurate computation of surface stresses and forces with immersed boundary methods
NASA Astrophysics Data System (ADS)
Goza, Andres; Liska, Sebastian; Morley, Benjamin; Colonius, Tim
2016-09-01
Many immersed boundary methods solve for surface stresses that impose the velocity boundary conditions on an immersed body. These surface stresses may contain spurious oscillations that make them ill-suited for representing the physical surface stresses on the body. Moreover, these inaccurate stresses often lead to unphysical oscillations in the history of integrated surface forces such as the coefficient of lift. While the errors in the surface stresses and forces do not necessarily affect the convergence of the velocity field, it is desirable, especially in fluid-structure interaction problems, to obtain smooth and convergent stress distributions on the surface. To this end, we show that the equation for the surface stresses is an integral equation of the first kind whose ill-posedness is the source of spurious oscillations in the stresses. We also demonstrate that for sufficiently smooth delta functions, the oscillations may be filtered out to obtain physically accurate surface stresses. The filtering is applied as a post-processing procedure, so that the convergence of the velocity field is unaffected. We demonstrate the efficacy of the method by computing stresses and forces that converge to the physical stresses and forces for several test problems.
Methodology to set up accurate OPC model using optical CD metrology and atomic force microscopy
NASA Astrophysics Data System (ADS)
Shim, Yeon-Ah; Kang, Jaehyun; Lee, Sang-Uk; Kim, Jeahee; Kim, Keeho
2007-03-01
For the 90nm node and beyond, smaller Critical Dimension(CD) control budget is required and the ways to control good CD uniformity are needed. Moreover Optical Proximity Correction(OPC) for the sub-90nm node demands more accurate wafer CD data in order to improve accuracy of OPC model. Scanning Electron Microscope (SEM) is the typical method for measuring CD until ArF process. However SEM can give serious attack such as shrinkage of Photo Resist(PR) by burning of weak chemical structure of ArF PR due to high energy electron beam. In fact about 5nm CD narrowing occur when we measure CD by using CD-SEM in ArF photo process. Optical CD Metrology(OCD) and Atomic Force Microscopy(AFM) has been considered to the method for measuring CD without attack of organic materials. Also the OCD and AFM measurement system have the merits of speed, easiness and accurate data. For model-based OPC, the model is generated using CD data of test patterns transferred onto the wafer. In this study we discuss to generate accurate OPC model using OCD and AFM measurement system.
Stability of a Quartic Functional Equation
2014-01-01
We obtain the general solution of the generalized quartic functional equation f(x + my) + f(x − my) = 2(7m − 9)(m − 1)f(x) + 2m2(m2 − 1)f(y)−(m − 1)2f(2x) + m2{f(x + y) + f(x − y)} for a fixed positive integer m. We prove the Hyers-Ulam stability for this quartic functional equation by the directed method and the fixed point method on real Banach spaces. We also investigate the Hyers-Ulam stability for the mentioned quartic functional equation in non-Archimedean spaces. PMID:24587750
Higher spins and open strings: Quartic interactions
Polyakov, Dimitri
2011-02-15
We analyze quartic gauge-invariant interactions of massless higher spin fields by using vertex operators constructed in our previous works and computing their 4-point amplitudes in superstring theory. The kinematic part of the quartic interactions of the higher spins is determined by the matter structure of their vertex operators; the nonlocality of the interactions is the consequence of the specific ghost structure of these operators. We compute explicitly the 4-point amplitude describing the complete gauge-invariant 1-1-3-3 quartic interaction (two massless spin 3 particles interacting with two photons) and comment on more general 1-1-s-s cases, particularly pointing out the structure of 1-1-5-5 coupling.
Accurate integral equation theory for the central force model of liquid water and ionic solutions
NASA Astrophysics Data System (ADS)
Ichiye, Toshiko; Haymet, A. D. J.
1988-10-01
The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.
The variance needed to accurately describe jump height from vertical ground reaction force data.
Richter, Chris; McGuinness, Kevin; O'Connor, Noel E; Moran, Kieran
2014-12-01
In functional principal component analysis (fPCA) a threshold is chosen to define the number of retained principal components, which corresponds to the amount of preserved information. A variety of thresholds have been used in previous studies and the chosen threshold is often not evaluated. The aim of this study is to identify the optimal threshold that preserves the information needed to describe a jump height accurately utilizing vertical ground reaction force (vGRF) curves. To find an optimal threshold, a neural network was used to predict jump height from vGRF curve measures generated using different fPCA thresholds. The findings indicate that a threshold from 99% to 99.9% (6-11 principal components) is optimal for describing jump height, as these thresholds generated significantly lower jump height prediction errors than other thresholds. PMID:25010220
Accurate rotor loads prediction using the FLAP (Force and Loads Analysis Program) dynamics code
Wright, A.D.; Thresher, R.W.
1987-10-01
Accurately predicting wind turbine blade loads and response is very important in predicting the fatigue life of wind turbines. There is a clear need in the wind turbine community for validated and user-friendly structural dynamics codes for predicting blade loads and response. At the Solar Energy Research Institute (SERI), a Force and Loads Analysis Program (FLAP) has been refined and validated and is ready for general use. Currently, FLAP is operational on an IBM-PC compatible computer and can be used to analyze both rigid- and teetering-hub configurations. The results of this paper show that FLAP can be used to accurately predict the deterministic loads for rigid-hub rotors. This paper compares analytical predictions to field test measurements for a three-bladed, upwind turbine with a rigid-hub configuration. The deterministic loads predicted by FLAP are compared with 10-min azimuth averages of blade root flapwise bending moments for different wind speeds. 6 refs., 12 figs., 3 tabs.
Marquette, Ian
2013-07-15
We introduce the most general quartic Poisson algebra generated by a second and a fourth order integral of motion of a 2D superintegrable classical system. We obtain the corresponding quartic (associative) algebra for the quantum analog, extend Daskaloyannis construction obtained in context of quadratic algebras, and also obtain the realizations as deformed oscillator algebras for this quartic algebra. We obtain the Casimir operator and discuss how these realizations allow to obtain the finite-dimensional unitary irreducible representations of quartic algebras and obtain algebraically the degenerate energy spectrum of superintegrable systems. We apply the construction and the formula obtained for the structure function on a superintegrable system related to type I Laguerre exceptional orthogonal polynomials introduced recently.
Modeling of Non-Gravitational Forces for Precise and Accurate Orbit Determination
NASA Astrophysics Data System (ADS)
Hackel, Stefan; Gisinger, Christoph; Steigenberger, Peter; Balss, Ulrich; Montenbruck, Oliver; Eineder, Michael
2014-05-01
Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The precise reconstruction of the satellite's trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency Integrated Geodetic and Occultation Receiver (IGOR) onboard the spacecraft. The increasing demand for precise radar products relies on validation methods, which require precise and accurate orbit products. An analysis of the orbit quality by means of internal and external validation methods on long and short timescales shows systematics, which reflect deficits in the employed force models. Following the proper analysis of this deficits, possible solution strategies are highlighted in the presentation. The employed Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for gravitational and non-gravitational forces. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). The satellite TerraSAR-X flies on a dusk-dawn orbit with an altitude of approximately 510 km above ground. Due to this constellation, the Sun almost constantly illuminates the satellite, which causes strong across-track accelerations on the plane rectangular to the solar rays. The indirect effect of the solar radiation is called Earth Radiation Pressure (ERP). This force depends on the sunlight, which is reflected by the illuminated Earth surface (visible spectra) and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed. The scope of
Recent Progress on Certain Quartic Diophantine Equations
NASA Astrophysics Data System (ADS)
Walsh, P. G.
2008-01-01
Wilhelm Ljunggren proved many results on quartic Diophantine equations of the form aX4-bY2 = c, with c∈{±1,-2,±4}. Noticeably absent from this set of values of c is c = 2. We describe some recent progress on this problem, and discuss some open problems which require further study.
NASA Astrophysics Data System (ADS)
Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.
2016-06-01
We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k < 10 h Mpc-1, and we present theoretically motivated extensions to cover non-minimally coupled scalar fields, massive neutrinos and Vainshtein screened modified gravity models that result in few per cent accurate power spectra for k < 10 h Mpc-1. For chameleon screened models, we achieve only 10 per cent accuracy for the same range of scales. Finally, we use our halo model to investigate degeneracies between different extensions to the standard cosmological model, finding that the impact of baryonic feedback on the non-linear matter power spectrum can be considered independently of modified gravity or massive neutrino extensions. In contrast, considering the impact of modified gravity and massive neutrinos independently results in biased estimates of power at the level of 5 per cent at scales k > 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.
Slattery, Ashley D; Blanch, Adam J; Quinton, Jamie S; Gibson, Christopher T
2013-08-01
calibrate the cantilever spring constant using the thermal noise method, allowing complete force calibration to be accurately performed without tip-sample contact. PMID:23685172
The Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO
NASA Technical Reports Server (NTRS)
Muller, Holger S. P.; Sorensen, G.; Birk, Manfred; Friedl, Randy R.
1997-01-01
The ground state rotational and quartic centrifugal distortion constants, their vibrational changes, and the sextic centrifugal distortion constants were used in a calculation of the quartic force field together with data from infrared studies.
Positivity preserving using GC1 rational quartic spline
NASA Astrophysics Data System (ADS)
Abdul Karim, Samsul Ariffin; Pang, Kong Voon; Hashim, Ishak
2013-04-01
In this paper, we study the shape preserving interpolation for positive data using a rational quartic spline which has a quartic numerator and linear denominator. The rational quartic splines have GC1 continuity at join knots. Simple data dependent constraints are derived on the shape parameters in the description of the rational interpolant. Numerical comparison between the proposed scheme and the existing scheme is discussed. The results indicate that the proposed scheme works well for all tested data sets.
Monotonicity preserving using GC1 rational quartic spline
NASA Astrophysics Data System (ADS)
Karim, Samsul Ariffin Abdul; Pang, Kong Voon
2012-09-01
This paper proposed GC1 rational quartic spline (quartic numerator and linear denominator) with two parameters to preserve the shape of the monotone data. Simple data dependent constraints will be derived on one of the parameters while the other is free to modify and refine the resultant shape of the data. Both parameters are independent to each other. The method under consideration here, avoid the modification of the derivative when the sufficient condition for the monotonicity are violated as can be noticed in the original construction of C1 rational quartic spline with linear denominator. Numerical comparison between the proposed scheme and C1 rational quartic spline will be given.
NASA Astrophysics Data System (ADS)
Luo, Ye; Sorella, Sandro
2014-03-01
We introduce a general and efficient method for the calculation of vibrational frequencies of electronic systems, ranging from molecules to solids. By performing damped molecular dynamics with ab initio forces, we show that quantum vibrational frequencies can be evaluated by diagonalizing the time averaged position-position or force-force correlation matrices, although the ionic motion is treated on the classical level within the Born-Oppenheimer approximation. The novelty of our approach is to evaluate atomic forces with QMC by means of a highly accurate and correlated variational wave function which is optimized simultaneously during the dynamics. QMC is an accurate and promising many-body technique for electronic structure calculation thanks to massively parallel computers. However, since infinite statistics is not feasible, property evaluation may be affected by large noise that is difficult to harness. Our approach controls the QMC stochastic bias systematically and gives very accurate results with moderate computational effort, namely even with noisy forces. We prove the accuracy and efficiency of our method on the water monomer[A. Zen et al., JCTC 9 (2013) 4332] and dimer. We are currently working on the challenging problem of simulating liquid water at ambient conditions.
Accurate spring constant calibration for very stiff atomic force microscopy cantilevers
Grutzik, Scott J.; Zehnder, Alan T.; Gates, Richard S.; Gerbig, Yvonne B.; Smith, Douglas T.; Cook, Robert F.
2013-11-15
There are many atomic force microscopy (AFM) applications that rely on quantifying the force between the AFM cantilever tip and the sample. The AFM does not explicitly measure force, however, so in such cases knowledge of the cantilever stiffness is required. In most cases, the forces of interest are very small, thus compliant cantilevers are used. A number of methods have been developed that are well suited to measuring low stiffness values. However, in some cases a cantilever with much greater stiffness is required. Thus, a direct, traceable method for calibrating very stiff (approximately 200 N/m) cantilevers is presented here. The method uses an instrumented and calibrated nanoindenter to determine the stiffness of a reference cantilever. This reference cantilever is then used to measure the stiffness of a number of AFM test cantilevers. This method is shown to have much smaller uncertainty than previously proposed methods. An example application to fracture testing of nanoscale silicon beam specimens is included.
NASA Astrophysics Data System (ADS)
Zhang, Xiang; Vu-Quoc, Loc
2007-07-01
We present in this paper the displacement-driven version of a tangential force-displacement (TFD) model that accounts for both elastic and plastic deformations together with interfacial friction occurring in collisions of spherical particles. This elasto-plastic frictional TFD model, with its force-driven version presented in [L. Vu-Quoc, L. Lesburg, X. Zhang. An accurate tangential force-displacement model for granular-flow simulations: contacting spheres with plastic deformation, force-driven formulation, Journal of Computational Physics 196(1) (2004) 298-326], is consistent with the elasto-plastic frictional normal force-displacement (NFD) model presented in [L. Vu-Quoc, X. Zhang. An elasto-plastic contact force-displacement model in the normal direction: displacement-driven version, Proceedings of the Royal Society of London, Series A 455 (1991) 4013-4044]. Both the NFD model and the present TFD model are based on the concept of additive decomposition of the radius of contact area into an elastic part and a plastic part. The effect of permanent indentation after impact is represented by a correction to the radius of curvature. The effect of material softening due to plastic flow is represented by a correction to the elastic moduli. The proposed TFD model is accurate, and is validated against nonlinear finite element analyses involving plastic flows in both the loading and unloading conditions. The proposed consistent displacement-driven, elasto-plastic NFD and TFD models are designed for implementation in computer codes using the discrete-element method (DEM) for granular-flow simulations. The model is shown to be accurate and is validated against nonlinear elasto-plastic finite-element analysis.
Quantum mechanics with a quartic dispersion law
NASA Astrophysics Data System (ADS)
Ruhl, Joanna
Creation of three-dimensional matter waves, the three-dimensional analog of one-dimensional solitons, has been a goal of experimental physics for some time. A recent proposal has suggested that changing the dispersion law from quadratic to quartic for ultra cold atoms in a shaken lattice should allow for the creation of these objects. In this thesis, we develop the theoretical basis for quantum mechanics with a quartic dispersion law. The probability current functional is constructed from the corresponding time-dependent Schrodinger equation, and used to derive the junction conditions that connect the derivatives of the wavefunction on one side of a potential discontinuity to the ones on the other side. Reflection and transmission amplitudes are determined for scattering problems concerning both step potentials and rectangular barriers/wells. For sufficiently narrow barriers/wells, we show that a delta-potential constitutes a simple but reliable model for the scatterer. The scattering properties of wide barriers/wells are consistent with the predictions of the classical theory. Finally, we find the eigenstates and eigenenergies of a particle in an infinitely deep well. A simple approximate expression for the high-energy spectrum is obtained; it is found to be fully consistent with Weyl's law. Our results should aid in the development of experimental systems capable of creating and sustaining self-supporting, mobile, three-dimensional matter waves.
Sprenger, K G; Jaeger, Vance W; Pfaendtner, Jim
2015-05-01
We have applied molecular dynamics to calculate thermodynamic and transport properties of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical properties of solvents strongly depends upon the force field of choice, we tested the accuracy of the general AMBER force field, without refinement, for the case of ionic liquids. Electrostatic point charges were developed using ab initio calculations and a charge scaling factor of 0.8 to more accurately predict dynamic properties. The density, heat capacity, molar enthalpy of vaporization, self-diffusivity, and shear viscosity of the ionic liquids were computed and compared to experimentally available data, and good agreement across a wide range of cation and anion types was observed. Results show that, for a wide range of ionic liquids, the general AMBER force field, with no tuning of parameters, can reproduce a variety of thermodynamic and transport properties with similar accuracy to that of other published, often IL-specific, force fields. PMID:25853313
NASA Astrophysics Data System (ADS)
Hedrick, A. R.; Marks, D. G.; Winstral, A. H.; Marshall, H. P.
2014-12-01
The ability to forecast snow water equivalent, or SWE, in mountain catchments would benefit many different communities ranging from avalanche hazard mitigation to water resource management. Historical model runs of Isnobal, the physically based energy balance snow model, have been produced over the 2150 km2 Boise River Basin for water years 2012 - 2014 at 100-meter resolution. Spatially distributed forcing parameters such as precipitation, wind, and relative humidity are generated from automated weather stations located throughout the watershed, and are supplied to Isnobal at hourly timesteps. Similarly, the Weather Research & Forecasting (WRF) Model provides hourly predictions of the same forcing parameters from an atmospheric physics perspective. This work aims to quantitatively compare WRF model output to the spatial meteorologic fields developed to force Isnobal, with the hopes of eventually using WRF predictions to create accurate hourly forecasts of SWE over a large mountainous basin.
Equilibrium and Kinetics of DNA Overstretching Modeled with a Quartic Energy Landscape
Argudo, David; Purohit, Prashant K.
2014-01-01
It is well known that the dsDNA molecule undergoes a phase transition from B-DNA into an overstretched state at high forces. For some time, the structure of the overstretched state remained unknown and highly debated, but recent advances in experimental techniques have presented evidence of more than one possible phase (or even a mixed phase) depending on ionic conditions, temperature, and basepair sequence. Here, we present a theoretical model to study the overstretching transition with the possibility that the overstretched state is a mixture of two phases: a structure with portions of inner strand separation (melted or M-DNA), and an extended phase that retains the basepair structure (S-DNA). We model the double-stranded DNA as a chain composed of n segments of length l, where the transition is studied by means of a Landau quartic potential with statistical fluctuations. The length l is a measure of cooperativity of the transition and is key to characterizing the overstretched phase. By analyzing the different values of l corresponding to a wide spectrum of experiments, we find that for a range of temperatures and ionic conditions, the overstretched form is likely to be a mix of M-DNA and S-DNA. For a transition close to a pure S-DNA state, where the change in extension is close to 1.7 times the original B-DNA length, we find l ≈ 25 basepairs regardless of temperature and ionic concentration. Our model is fully analytical, yet it accurately reproduces the force-extension curves, as well as the transient kinetic behavior, seen in DNA overstretching experiments. PMID:25418100
Are current atomistic force fields accurate enough to study proteins in crowded environments?
Petrov, Drazen; Zagrovic, Bojan
2014-05-01
The high concentration of macromolecules in the crowded cellular interior influences different thermodynamic and kinetic properties of proteins, including their structural stabilities, intermolecular binding affinities and enzymatic rates. Moreover, various structural biology methods, such as NMR or different spectroscopies, typically involve samples with relatively high protein concentration. Due to large sampling requirements, however, the accuracy of classical molecular dynamics (MD) simulations in capturing protein behavior at high concentration still remains largely untested. Here, we use explicit-solvent MD simulations and a total of 6.4 µs of simulated time to study wild-type (folded) and oxidatively damaged (unfolded) forms of villin headpiece at 6 mM and 9.2 mM protein concentration. We first perform an exhaustive set of simulations with multiple protein molecules in the simulation box using GROMOS 45a3 and 54a7 force fields together with different types of electrostatics treatment and solution ionic strengths. Surprisingly, the two villin headpiece variants exhibit similar aggregation behavior, despite the fact that their estimated aggregation propensities markedly differ. Importantly, regardless of the simulation protocol applied, wild-type villin headpiece consistently aggregates even under conditions at which it is experimentally known to be soluble. We demonstrate that aggregation is accompanied by a large decrease in the total potential energy, with not only hydrophobic, but also polar residues and backbone contributing substantially. The same effect is directly observed for two other major atomistic force fields (AMBER99SB-ILDN and CHARMM22-CMAP) as well as indirectly shown for additional two (AMBER94, OPLS-AAL), and is possibly due to a general overestimation of the potential energy of protein-protein interactions at the expense of water-water and water-protein interactions. Overall, our results suggest that current MD force fields may distort the
Are Current Atomistic Force Fields Accurate Enough to Study Proteins in Crowded Environments?
Petrov, Drazen; Zagrovic, Bojan
2014-01-01
The high concentration of macromolecules in the crowded cellular interior influences different thermodynamic and kinetic properties of proteins, including their structural stabilities, intermolecular binding affinities and enzymatic rates. Moreover, various structural biology methods, such as NMR or different spectroscopies, typically involve samples with relatively high protein concentration. Due to large sampling requirements, however, the accuracy of classical molecular dynamics (MD) simulations in capturing protein behavior at high concentration still remains largely untested. Here, we use explicit-solvent MD simulations and a total of 6.4 µs of simulated time to study wild-type (folded) and oxidatively damaged (unfolded) forms of villin headpiece at 6 mM and 9.2 mM protein concentration. We first perform an exhaustive set of simulations with multiple protein molecules in the simulation box using GROMOS 45a3 and 54a7 force fields together with different types of electrostatics treatment and solution ionic strengths. Surprisingly, the two villin headpiece variants exhibit similar aggregation behavior, despite the fact that their estimated aggregation propensities markedly differ. Importantly, regardless of the simulation protocol applied, wild-type villin headpiece consistently aggregates even under conditions at which it is experimentally known to be soluble. We demonstrate that aggregation is accompanied by a large decrease in the total potential energy, with not only hydrophobic, but also polar residues and backbone contributing substantially. The same effect is directly observed for two other major atomistic force fields (AMBER99SB-ILDN and CHARMM22-CMAP) as well as indirectly shown for additional two (AMBER94, OPLS-AAL), and is possibly due to a general overestimation of the potential energy of protein-protein interactions at the expense of water-water and water-protein interactions. Overall, our results suggest that current MD force fields may distort the
Huang Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.
2013-05-10
Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C{sub 3}H{sup +}. In an effort to corroborate this finding, we employed state-of-the-art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 {yields} 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C{sub 3}H{sup +} is questionable.
NASA Astrophysics Data System (ADS)
Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.
2013-05-01
Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the-art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 → 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable.
NASA Technical Reports Server (NTRS)
Huang, Xinchuan; Fortenberry, Ryan Clifton; Lee, Timothy J.
2013-01-01
Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 yields 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable.
NASA Astrophysics Data System (ADS)
Liu, Qianlong; Reifsnider, Kenneth
2012-11-01
The basis of dielectrophoresis (DEP) is the prediction of the force and torque on particles. The classical approach to the prediction is based on the effective moment method, which, however, is an approximate approach, assumes infinitesimal particles. Therefore, it is well-known that for finite-sized particles, the DEP approximation is inaccurate as the mutual field, particle, wall interactions become strong, a situation presently attracting extensive research for practical significant applications. In the present talk, we provide accurate calculations of the force and torque on the particles from first principles, by directly resolving the local geometry and properties and accurately accounting for the mutual interactions for finite-sized particles with both dielectric polarization and conduction in a sinusoidally steady-state electric field. Since the approach has a significant advantage, compared to other numerical methods, to efficiently simulate many closely packed particles, it provides an important, unique, and accurate technique to investigate complex DEP phenomena, for example heterogeneous mixtures containing particle chains, nanoparticle assembly, biological cells, non-spherical effects, etc. This study was supported by the Department of Energy under funding for an EFRC (the HeteroFoaM Center), grant no. DE-SC0001061.
Romanov, V N; Cygan, R T; Myshakin, E M
2012-06-21
Naturally occurring clay minerals provide a distinctive material for carbon capture and carbon dioxide sequestration. Swelling clay minerals, such as the smectite variety, possess an aluminosilicate structure that is controlled by low-charge layers that readily expand to accommodate water molecules and, potentially, CO2. Recent experimental studies have demonstrated the efficacy of intercalating CO2 in the interlayer of layered clays, but little is known about the molecular mechanisms of the process and the extent of carbon capture as a function of clay charge and structure. A series of molecular dynamics simulations and vibrational analyses have been completed to assess the molecular interactions associated with incorporation of CO2 and H2O in the interlayer of montmorillonite clay and to help validate the models with experimental observation. An accurate and fully flexible set of interatomic potentials for CO2 is developed and combined with Clayff potentials to help evaluate the intercalation mechanism and examine the effect of molecular flexibility onthe diffusion rate of CO2 in water.
NASA Astrophysics Data System (ADS)
Hackel, Stefan; Montenbruck, Oliver; Steigenberger, -Peter; Eineder, Michael; Gisinger, Christoph
Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The increasing demand for precise radar products relies on sophisticated validation methods, which require precise and accurate orbit products. Basically, the precise reconstruction of the satellite’s trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency receiver onboard the spacecraft. The Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for the gravitational and non-gravitational forces. Following a proper analysis of the orbit quality, systematics in the orbit products have been identified, which reflect deficits in the non-gravitational force models. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). Due to the dusk-dawn orbit configuration of TerraSAR-X, the satellite is almost constantly illuminated by the Sun. Therefore, the direct SRP has an effect on the lateral stability of the determined orbit. The indirect effect of the solar radiation principally contributes to the Earth Radiation Pressure (ERP). The resulting force depends on the sunlight, which is reflected by the illuminated Earth surface in the visible, and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed within the presentation. The presentation highlights the influence of non-gravitational force and satellite macro models on the orbit quality of TerraSAR-X.
NASA Astrophysics Data System (ADS)
Williams, Paul; Simonds, Brian; Sowards, Jeffrey; Hadler, Joshua
2016-03-01
In laser manufacturing operations, accurate measurement of laser power is important for product quality, operational repeatability, and process validation. Accurate real-time measurement of high-power lasers, however, is difficult. Typical thermal power meters must absorb all the laser power in order to measure it. This constrains power meters to be large, slow and exclusive (that is, the laser cannot be used for its intended purpose during the measurement). To address these limitations, we have developed a different paradigm in laser power measurement where the power is not measured according to its thermal equivalent but rather by measuring the laser beam's momentum (radiation pressure). Very simply, light reflecting from a mirror imparts a small force perpendicular to the mirror which is proportional to the optical power. By mounting a high-reflectivity mirror on a high-sensitivity force transducer (scale), we are able to measure laser power in the range of tens of watts up to ~ 100 kW. The critical parameters for such a device are mirror reflectivity, angle of incidence, and scale sensitivity and accuracy. We will describe our experimental characterization of a radiation-pressure-based optical power meter. We have tested it for modulated and CW laser powers up to 92 kW in the laboratory and up to 20 kW in an experimental laser welding booth. We will describe present accuracy, temporal response, sources of measurement uncertainty, and hurdles which must be overcome to have an accurate power meter capable of routine operation as a turning mirror within a laser delivery head.
Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Yan; Zhang, Dinglin; Cao, Liaoran; Li, Guohui
2016-06-14
Classical molecular dynamic (MD) simulation of membrane proteins faces significant challenges in accurately reproducing and predicting experimental observables such as ion conductance and permeability due to its incapability of precisely describing the electronic interactions in heterogeneous systems. In this work, the free energy profiles of K(+) and Na(+) permeating through the gramicidin A channel are characterized by using the AMOEBA polarizable force field with a total sampling time of 1 μs. Our results indicated that by explicitly introducing the multipole terms and polarization into the electrostatic potentials, the permeation free energy barrier of K(+) through the gA channel is considerably reduced compared to the overestimated results obtained from the fixed-charge model. Moreover, the estimated maximum conductance, without any corrections, for both K(+) and Na(+) passing through the gA channel are much closer to the experimental results than any classical MD simulations, demonstrating the power of AMOEBA in investigating the membrane proteins. PMID:27171823
NASA Astrophysics Data System (ADS)
Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.
2004-01-01
The accurate simulation of biologically active macromolecules faces serious limitations that originate in the treatment of electrostatics in the empirical force fields. The current use of "partial charges" is a significant source of errors, since these vary widely with different conformations. By contrast, the molecular electrostatic potential (MEP) obtained through the use of a distributed multipole moment description, has been shown to converge to the quantum MEP outside the van der Waals surface, when higher order multipoles are used. However, in spite of the considerable improvement to the representation of the electronic cloud, higher order multipoles are not part of current classical biomolecular force fields due to the excessive computational cost. In this paper we present an efficient formalism for the treatment of higher order multipoles in Cartesian tensor formalism. The Ewald "direct sum" is evaluated through a McMurchie-Davidson formalism [L. McMurchie and E. Davidson, J. Comput. Phys. 26, 218 (1978)]. The "reciprocal sum" has been implemented in three different ways: using an Ewald scheme, a particle mesh Ewald (PME) method, and a multigrid-based approach. We find that even though the use of the McMurchie-Davidson formalism considerably reduces the cost of the calculation with respect to the standard matrix implementation of multipole interactions, the calculation in direct space remains expensive. When most of the calculation is moved to reciprocal space via the PME method, the cost of a calculation where all multipolar interactions (up to hexadecapole-hexadecapole) are included is only about 8.5 times more expensive than a regular AMBER 7 [D. A. Pearlman et al., Comput. Phys. Commun. 91, 1 (1995)] implementation with only charge-charge interactions. The multigrid implementation is slower but shows very promising results for parallelization. It provides a natural way to interface with continuous, Gaussian-based electrostatics in the future. It is
Tests of anomalous quartic couplings at the Next Linear Collider
NASA Astrophysics Data System (ADS)
Éboli, O. J. P.; Gonzalez-Garcia, M. C.; Mizukoshi, J. K.
1998-08-01
We analyze the potential of the Next Linear e+e- Collider to study anomalous quartic vector-boson interactions through the processes e+e--->W+W-Z and ZZZ. In the framework of SU(2)L⊗U(1)Y chiral Lagrangians, we examine all effective operators of order p4 that lead to four-gauge-boson interactions but do not induce anomalous trilinear vertices. In our analysis, we take into account the decay of the vector bosons to fermions and evaluate the efficiency in their reconstruction. We obtain the bounds that can be placed on the anomalous quartic interactions and we study the strategies to distinguish the possible couplings.
Symmetrized quartic polynomial oscillators and their partial exact solvability
NASA Astrophysics Data System (ADS)
Znojil, Miloslav
2016-04-01
Sextic polynomial oscillator is probably the best known quantum system which is partially exactly alias quasi-exactly solvable (QES), i.e., which possesses closed-form, elementary-function bound states ψ (x) at certain couplings and energies. In contrast, the apparently simpler and phenomenologically more important quartic polynomial oscillator is not QES. A resolution of the paradox is proposed: The one-dimensional Schrödinger equation is shown QES after the analyticity-violating symmetrization V (x) = A | x | + Bx2 + C | x|3 +x4 of the quartic polynomial potential.
Differential geometry of the Fermat quartic and theta functions
NASA Astrophysics Data System (ADS)
Hadnot, Jason
2012-02-01
The universal curve over a finite cover of the moduli space of elliptic curves with level four structure is embedded in C as the Fermat quartic and is parametrized via the four Jacobi theta functions. Constructions from completely integrable systems have shown the importance of looking at the curvature of certain spaces and here we compute sectional curvatures. For our computations, we choose the ambient Fubini-Study metric of C. We also derive several theta identities which arise from the quartic's holomorphic two-form.
Special-holonomy manifolds and quartic-curvature string corrections
NASA Astrophysics Data System (ADS)
Stelle, K. S.
2004-06-01
The quartic-curvature corrections derived from string theory have a very specific impact on the geometry of target-space manifolds of special holonomy. In the cases of Calabi-Yau manifolds and D = 7 manifolds of G2 holonomy, we show how the corrections conspire to preserve the unbroken supersymmetry of these backgrounds.
Symmetric point quartic gluon vertex and momentum subtraction
NASA Astrophysics Data System (ADS)
Gracey, J. A.
2014-07-01
We compute the full one loop correction to the quartic vertex of QCD at the fully symmetric point. This allows us to define a new momentum subtraction (MOM) scheme in the class of schemes introduced by Celmaster and Gonsalves. Hence using properties of the renormalization group equation, the two loop renormalization group functions for this scheme are given.
Triple and quartic gauge couplings at LEP 2
NASA Astrophysics Data System (ADS)
Brunelière, R.
We review the status of published and preliminary measurements of triple and quartic gauge boson couplings from the four LEP experiments. Charged current triple gauge boson couplings (WWZ and WWγ) are measured using W-pair, single-W and single-γ productions with the data collected between 1997 and 2000 (700\\ pb-1 per experiment). Neutral current triple gauge boson couplings are studied with Zγ (Zγγ* and ZγZ* vertices) and ZZ (ZZγ* and ZZZ* vertices) events. Limits on anomalous quartic gauge boson couplings with at least one photon (WWγγ, WWZγ and ZZγγ) are set from WWγ, q¯ {q}γ γ and ν ¯ {ν }γ γ events. No strong deviations from the Standard Model expectations are found.
Piecewise-quartics and exponential parameterization for interpolating reduced data
NASA Astrophysics Data System (ADS)
Kozera, R.
2016-06-01
We examine the asymptotics of a piecewise-quartic Lagrange interpolation used to fit reduced data in arbitrary Euclidean space which are sampled more-or-less uniformly. The unknown interpolation knots are guessed here according to the so-called exponential parameterization which depends on a single parameter λ ∈ [0, 1]. In this work we demonstrate numerically an abrupt discontinuity in the quality of the discussed interpolation scheme yielding a slow linear convergence order for all λ ∈ [0, 1). On the other hand, as well-known the quality of the curve approximation for λ = 1 sharply increases to the fast sharp quartic order which can be further accelerated for special subfamilies of more-or-less uniform samplings.
Neutral triple and quartic gauge couplings at LEP
NASA Astrophysics Data System (ADS)
Ofierzynski, R.
2002-06-01
The possible existence of neutral triple ZZZ, ZZγ and Zγγ and quartic ZZγγ gauge boson couplings is investigated. Based on data collected at LEP2 at centre-of-mass energies up to 208 GeV no evidence has been found for such couplings. Preliminary limits for neutral triple gauge couplings as obtained from the combination of the LEP experiments are presented.
Meta-Stable Brane Configurations by Quartic Superpotential for Bifundamentals
NASA Astrophysics Data System (ADS)
Ahn, Changhyun
The type IIA nonsupersymmetric meta-stable brane configuration consisting of three NS5-branes, D4-branes and anti-D4-branes where the electric gauge theory superpotential has a quartic term for the bifundamentals besides a mass term is constructed. By adding the orientifold 4-plane and 6-plane to this brane configuration, we also describe the intersecting brane configurations of type IIA string theory corresponding to the meta-stable nonsupersymmetric vacua of corresponding gauge theories.
Spectra, triple, and quartic gauge couplings in a Higgsless model
Cheung Kingman; Wu Xiaohong; Yan Qishu
2007-12-01
Spectra, triple, and quartic gauge couplings of the Higgsless model with gauge group SU(2){sub L}xSU(2){sub R}xU(1){sub B-L} defined in warped space are explored with a numerical method. We extend the equation of motions, boundary conditions, and formalism of multi-gauge-boson vertices to the Hirn-Sanz scenario. By assuming the ideally delocalized fermion profile, we study the spectra of vector bosons as well as the triple and quartic gauge couplings among vector bosons. It is found that mass spectra can be greatly modified by the parameters of QCD power corrections. Meanwhile, the triple and quartic gauge couplings can deviate from the values of the standard model to at least {+-}10% and can saturate the LEP2 bounds. We find the triple gauge couplings of ZWW can be 50% smaller than the unitarity bounds. The triple gauge couplings of ZWW is 20% smaller than the unitarity bounds, which might challenge the detection of Z via s channel at LHC if m{sub Z}>500 GeV.
Accurate production of time-varying patterns of the moment of force in multi-finger tasks
Zhang, Wei; Zatsiorsky, Vladimir M.; Latash, Mark L.
2010-01-01
We investigated the production of time profiles of the total moment of force produced in isometric conditions by the four fingers of a hand. We hypothesized that these tasks would be associated with multi-finger synergies stabilizing the time profile of the total moment across trials but not necessarily stabilizing the time profile of the total force produced by the fingers. We also expected the multi-finger synergies to prevent an increase in the moment variability with its magnitude. Seated subjects pressed on force sensors with the four fingers of the right hand and produced two time profiles of the total moment of force, starting from a certain pronation effort, leading to a similar supination effort, and back to the initial pronation effort. One of the profiles was a sequence of straight lines (M-Ramp) while the other was a smooth curve (M-Sine). The subjects showed an increase in the total force during each task. This was accompanied by an increase in the force produced by the fingers opposing the required direction of the total moment—antagonist fingers. Variability of the total force and of the total moment showed complex, non-monotonic changes with the magnitude of the force and moment, respectively. In both tasks, the subjects showed patterns of co-variation of commands to fingers that stabilized the required moment profile over trials. The time profile of the total force was stabilized to a lesser degree or not stabilized at all. The share of fingers with larger moment arms (index finger for pronation efforts and little finger for supination efforts) was higher when the fingers acted to produce moments in a required direction but not necessarily when they acted as antagonists. The results demonstrate the existence of multi-finger synergies stabilizing the combined rotational action. They fit a hypothesis that stabilization of rotational actions may be a default strategy conditioned by everyday experience. The data also suggest that the mechanical
Renormalization group flow of quartic perturbations in graphene: Strong coupling and large- N limits
NASA Astrophysics Data System (ADS)
Drut, Joaquín E.; Son, Dam Thanh
2008-02-01
We explore the renormalization group flow of quartic perturbations in the low-enegy theory of graphene, in the strong Coulomb coupling and large- N limits, where N is the number of fermion flavors. We compute the anomalous dimensions of the quartic couplings u up to leading order in 1/N and find both relevant and irrelevant directions in the space of quartic couplings. We discuss possible phase diagrams and relevance for the physics of graphene.
Abramyan, Tigran M.; Snyder, James A.; Yancey, Jeremy A.; Thyparambil, Aby A.; Wei, Yang; Stuart, Steven J.; Latour, Robert A.
2015-01-01
Interfacial force field (IFF) parameters for use with the CHARMM force field have been developed for interactions between peptides and high-density polyethylene (HDPE). Parameterization of the IFF was performed to achieve agreement between experimental and calculated adsorption free energies of small TGTG–X–GTGT host–guest peptides (T = threonine, G = glycine, and X = variable amino-acid residue) on HDPE, with ±0.5 kcal/mol agreement. This IFF parameter set consists of tuned nonbonded parameters (i.e., partial charges and Lennard–Jones parameters) for use with an in-house-modified CHARMM molecular dynamic program that enables the use of an independent set of force field parameters to control molecular behavior at a solid–liquid interface. The R correlation coefficient between the simulated and experimental peptide adsorption free energies increased from 0.00 for the standard CHARMM force field parameters to 0.88 for the tuned IFF parameters. Subsequent studies are planned to apply the tuned IFF parameter set for the simulation of protein adsorption behavior on an HDPE surface for comparison with experimental values of adsorbed protein orientation and conformation. PMID:25818122
ERIC Educational Resources Information Center
Gamble, Reed
1989-01-01
Discusses pupil misconceptions concerning forces. Summarizes some of Assessment of Performance Unit's findings on meaning of (1) force, (2) force and motion in one dimension and two dimensions, and (3) Newton's second law. (YP)
DeVolpi, A.; Palm, R.
1990-01-01
CFE poses a number of verification challenges that could be met in part by an accurate and low-cost means of aiding in accountability of treaty-limited equipment. Although the treaty as signed does not explicitly call for the use of tags, there is a provision for recording serial numbers'' and placing special marks'' on equipment subject to reduction. There are approximately 150,000 residual items to be tracked for CFE-I, about half for each alliance of state parties. These highly mobile items are subject to complex treaty limitations: deployment limits and zones, ceilings subceilings, holdings and allowances. There are controls and requirements for storage, conversion, and reduction. In addition, there are national security concerns regarding modernization and mobilization capability. As written into the treaty, a heavy reliance has been placed on human inspectors for CFE verification. Inspectors will mostly make visual observations and photographs as the means of monitoring compliance; these observations can be recorded by handwriting or keyed into a laptop computer. CFE is now less a treaty between two alliances than a treaty among 22 state parties, with inspection data an reports to be shared with each party in the official languages designated by CSCE. One of the potential roles for bar-coded tags would be to provide a universal, exchangable, computer-compatible language for tracking TLE. 10 figs.
Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng
2016-08-01
Proper use of the adaptive biasing force (ABF) algorithm in free-energy calculations needs certain prerequisites to be met, namely, that the Jacobian for the metric transformation and its first derivative be available and the coarse variables be independent and fully decoupled from any holonomic constraint or geometric restraint, thereby limiting singularly the field of application of the approach. The extended ABF (eABF) algorithm circumvents these intrinsic limitations by applying the time-dependent bias onto a fictitious particle coupled to the coarse variable of interest by means of a stiff spring. However, with the current implementation of eABF in the popular molecular dynamics engine NAMD, a trajectory-based post-treatment is necessary to derive the underlying free-energy change. Usually, such a posthoc analysis leads to a decrease in the reliability of the free-energy estimates due to the inevitable loss of information, as well as to a drop in efficiency, which stems from substantial read-write accesses to file systems. We have developed a user-friendly, on-the-fly code for performing eABF simulations within NAMD. In the present contribution, this code is probed in eight illustrative examples. The performance of the algorithm is compared with traditional ABF, on the one hand, and the original eABF implementation combined with a posthoc analysis, on the other hand. Our results indicate that the on-the-fly eABF algorithm (i) supplies the correct free-energy landscape in those critical cases where the coarse variables at play are coupled to either each other or to geometric restraints or holonomic constraints, (ii) greatly improves the reliability of the free-energy change, compared to the outcome of a posthoc analysis, and (iii) represents a negligible additional computational effort compared to regular ABF. Moreover, in the proposed implementation, guidelines for choosing two parameters of the eABF algorithm, namely the stiffness of the spring and the mass
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Dateo, Christopher E.; Schwenke, David W.; Chaban, Galina M.
2005-01-01
Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.
Nonlocal quartic interactions and universality classes in perovskite manganites.
Singh, Rohit; Dutta, Kishore; Nandy, Malay K
2015-07-01
A modified Ginzburg-Landau model with a screened nonlocal interaction in the quartic term is treated via Wilson's renormalization-group scheme at one-loop order to explore the critical behavior of the paramagnetic-to-ferromagnetic phase transition in perovskite manganites. We find the Fisher exponent η to be O(ε) and the correlation exponent to be ν=1/2+O(ε) through epsilon expansion in the parameter ε=d(c)-d, where d is the space dimension, d(c)=4+2σ is the upper critical dimension, and σ is a parameter coming from the nonlocal interaction in the model Hamiltonian. The ensuing critical exponents in three dimensions for different values of σ compare well with various existing experimental estimates for perovskite manganites with various doping levels. This suggests that the nonlocal model Hamiltonian contains a wide variety of such universality classes. PMID:26274140
Double scaling in tensor models with a quartic interaction
NASA Astrophysics Data System (ADS)
Dartois, Stéphane; Gurau, Razvan; Rivasseau, Vincent
2013-09-01
In this paper we identify and analyze in detail the subleading contributions in the 1 /N expansion of random tensors, in the simple case of a quartically interacting model. The leading order for this 1 /N expansion is made of graphs, called melons, which are dual to particular triangulations of the D-dimensional sphere, closely related to the "stacked" triangulations. For D < 6 the subleading behavior is governed by a larger family of graphs, hereafter called cherry trees, which are also dual to the D-dimensional sphere. They can be resummed explicitly through a double scaling limit. In sharp contrast with random matrix models, this double scaling limit is stable. Apart from its unexpected upper critical dimension 6, it displays a singularity at fixed distance from the origin and is clearly the first step in a richer set of yet to be discovered multi-scaling limits.
Minimal extension of Einstein's theory: The quartic gravity
NASA Astrophysics Data System (ADS)
Karasu, Atalay; Kenar, Esin; Tekin, Bayram
2016-04-01
We study structure of solutions of the recently constructed minimal extensions of Einstein's gravity in four dimensions at the quartic curvature level. The extended higher derivative theory, just like Einstein's gravity, has only a massless spin-two graviton about its unique maximally symmetric vacuum. The extended theory does not admit the Schwarzschild or Kerr metrics as exact solutions, hence there is no issue of Schwarzschild type singularity but, approximately, outside a source, spherically symmetric metric with the correct Newtonian limit is recovered. We also show that for all Einstein space-times, the square of the Riemann tensor (the Kretschmann scalar or the Gauss-Bonnet invariant) obeys a nonlinear scalar Klein-Gordon equation.
An efficient algorithm for computing the roots of general quadratic, cubic and quartic equations
NASA Astrophysics Data System (ADS)
Mahmood, Munir; Hammad, Sali; Mahmood, Ibtihal
2014-10-01
While the solution to deriving the roots of the general quadratic equation is adequately covered in a typical classroom environment, the same is not true for the general cubic and quartic equations. To the best of our knowledge, we do not see the roots of the general cubic or quartic equation discussed in any typical algebra textbook at the undergraduate level. In this paper, we propose an efficient algorithm in order to calculate the roots of the general quadratic, cubic and quartic equations. Examples are given to demonstrate the usefulness of this proposed algorithm.
Baker, Christopher M.; Lopes, Pedro E. M.; Zhu, Xiao; Roux, Benoît; MacKerell, Alexander D.
2010-01-01
Lennard-Jones (LJ) parameters for a variety of model compounds have previously been optimized within the CHARMM Drude polarizable force field to reproduce accurately pure liquid phase thermodynamic properties as well as additional target data. While the polarizable force field resulting from this optimization procedure has been shown to satisfactorily reproduce a wide range of experimental reference data across numerous series of small molecules, a slight but systematic overestimate of the hydration free energies has also been noted. Here, the reproduction of experimental hydration free energies is greatly improved by the introduction of pair-specific LJ parameters between solute heavy atoms and water oxygen atoms that override the standard LJ parameters obtained from combining rules. The changes are small and a systematic protocol is developed for the optimization of pair-specific LJ parameters and applied to the development of pair-specific LJ parameters for alkanes, alcohols and ethers. The resulting parameters not only yield hydration free energies in good agreement with experimental values, but also provide a framework upon which other pair-specific LJ parameters can be added as new compounds are parametrized within the CHARMM Drude polarizable force field. Detailed analysis of the contributions to the hydration free energies reveals that the dispersion interaction is the main source of the systematic errors in the hydration free energies. This information suggests that the systematic error may result from problems with the LJ combining rules and is combined with analysis of the pair-specific LJ parameters obtained in this work to identify a preliminary improved combining rule. PMID:20401166
Martínez-Herrero, R; Mejías, P M; Piquero, G
1992-12-01
The effects that quartic phase distortions produce in the beam-quality parameter of partially coherent symmetric-intensitybeams are studied. An analytical expression for the beam-quality parameter at the output plane of a pure phase plate with quartic phase aberration has been derived. Explicit conditions to improve the beam quality are provided, and the corresponding optimized beam-quality value that can be attained for a given field has been determined. PMID:19798272
NASA Astrophysics Data System (ADS)
Coquerelle, Mathieu; Glockner, Stéphane
2016-01-01
We propose an accurate and robust fourth-order curvature extension algorithm in a level set framework for the transport of the interface. The method is based on the Continuum Surface Force approach, and is shown to efficiently calculate surface tension forces for two-phase flows. In this framework, the accuracy of the algorithms mostly relies on the precise computation of the surface curvature which we propose to accomplish using a two-step algorithm: first by computing a reliable fourth-order curvature estimation from the level set function, and second by extending this curvature rigorously in the vicinity of the surface, following the Closest Point principle. The algorithm is easy to implement and to integrate into existing solvers, and can easily be extended to 3D. We propose a detailed analysis of the geometrical and numerical criteria responsible for the appearance of spurious currents, a well known phenomenon observed in various numerical frameworks. We study the effectiveness of this novel numerical method on state-of-the-art test cases showing that the resulting curvature estimate significantly reduces parasitic currents. In addition, the proposed approach converges to fourth-order regarding spatial discretization, which is two orders of magnitude better than algorithms currently available. We also show the necessity for high-order transport methods for the surface by studying the case of the 2D advection of a column at equilibrium thereby proving the robustness of the proposed approach. The algorithm is further validated on more complex test cases such as a rising bubble.
NASA Astrophysics Data System (ADS)
Ahmed, Mahmoud; Eslamian, Morteza
2015-07-01
Laminar natural convection in differentially heated ( β = 0°, where β is the inclination angle), inclined ( β = 30° and 60°), and bottom-heated ( β = 90°) square enclosures filled with a nanofluid is investigated, using a two-phase lattice Boltzmann simulation approach. The effects of the inclination angle on Nu number and convection heat transfer coefficient are studied. The effects of thermophoresis and Brownian forces which create a relative drift or slip velocity between the particles and the base fluid are included in the simulation. The effect of thermophoresis is considered using an accurate and quantitative formula proposed by the authors. Some of the existing results on natural convection are erroneous due to using wrong thermophoresis models or simply ignoring the effect. Here we show that thermophoresis has a considerable effect on heat transfer augmentation in laminar natural convection. Our non-homogenous modeling approach shows that heat transfer in nanofluids is a function of the inclination angle and Ra number. It also reveals some details of flow behavior which cannot be captured by single-phase models. The minimum heat transfer rate is associated with β = 90° (bottom-heated) and the maximum heat transfer rate occurs in an inclination angle which varies with the Ra number.
Ahmed, Mahmoud; Eslamian, Morteza
2015-12-01
Laminar natural convection in differentially heated (β = 0°, where β is the inclination angle), inclined (β = 30° and 60°), and bottom-heated (β = 90°) square enclosures filled with a nanofluid is investigated, using a two-phase lattice Boltzmann simulation approach. The effects of the inclination angle on Nu number and convection heat transfer coefficient are studied. The effects of thermophoresis and Brownian forces which create a relative drift or slip velocity between the particles and the base fluid are included in the simulation. The effect of thermophoresis is considered using an accurate and quantitative formula proposed by the authors. Some of the existing results on natural convection are erroneous due to using wrong thermophoresis models or simply ignoring the effect. Here we show that thermophoresis has a considerable effect on heat transfer augmentation in laminar natural convection. Our non-homogenous modeling approach shows that heat transfer in nanofluids is a function of the inclination angle and Ra number. It also reveals some details of flow behavior which cannot be captured by single-phase models. The minimum heat transfer rate is associated with β = 90° (bottom-heated) and the maximum heat transfer rate occurs in an inclination angle which varies with the Ra number. PMID:26183389
Cubic and Quartic Higgs Couplings of Higgs Potentials and CP Phases
NASA Astrophysics Data System (ADS)
Song, You; Yan, Qi-Shu; Zhao, Xiao-Ran
2016-06-01
We derive cubic and quartic couplings of the Higgs singlet extension of the SM and the two Higgs doublet model. We also examine the number of CP violated couplings in a model with n Higgs doublet model and a model with ns Higgs singlets and nd Higgs doublets. We conclude that in order to reconstruct the Higgs potential with multi Higgs fields at the LHC and future colliders, to detect the cubic/quartic couplings is necessary. Supported by the Natural Science Foundation of China under Grant Nos. 11175251 and 11575005
On a class of integrable systems with a quartic first integral
NASA Astrophysics Data System (ADS)
Valent, Galliano
2013-07-01
We generalize, to some extent, the results on integrable geodesic flows on two dimensional manifolds with a quartic first integral in the framework laid down by Selivanova and Hadeler. The local structure is first determined by a direct integration of the differential system which expresses the conservation of the quartic observable and is seen to involve a finite number of parameters. The global structure is studied in some detail and leads to a class of models on the manifolds {ie394-1}2, ℍ2 or ℝ2. As special cases we recover Kovalevskaya's integrable system and a generalization of it due to Goryachev.
Rashev, Svetoslav; Moule, David C
2015-04-01
In this work we present a full 6D quartic potential energy surface (PES) for S0 thiophosgene in curvilinear symmetrized bond-angle coordinates. The PES was refined starting from an ab initio field derived from acc-pVTZ basis set with CCSD(T) corrections for electron correlation. In the present calculations we used our variational method that was recently tested on formaldehyde and some of its isotopomers, along with additional improvements. The lower experimentally known vibrational levels for 35Cl2CS were reproduced quite well in the calculations, which can be regarded as a test for the feasibility of the obtained quartic PES. PMID:25615683
Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)
1995-01-01
Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.
Scalar self-interactions loosen constraints from fifth force searches
Gubser, Steven S.; Khoury, Justin
2004-11-15
The mass of a scalar field mediating a fifth force is tightly constrained by experiments. We show, however, that adding a quartic self-interaction for such a scalar makes most tests much less constraining: the nonlinear equation of motion masks the coupling of the scalar to matter through the chameleon mechanism. We discuss consequences for fifth force experiments. In particular, we find that, with quartic coupling of order unity, a gravitational strength interaction with matter is allowed by current constraints. We show that our chameleon scalar field results in experimental signatures that could be detected through modest improvements of current laboratory set-ups.
Breakup of shearless invariant tori in cubic and quartic nontwist maps
NASA Astrophysics Data System (ADS)
Wurm, A.; Fuchss Portela, K.
2012-05-01
The effect of symmetry on invariant torus breakup in nontwist maps is investigated. In particular, the breakup of shearless invariant tori with winding number ω=(√{5}-1)/2 (inverse golden mean) and ω=√{2}-1 (an inverse silver mean) is studied numerically using Greene's residue criterion in a cubic and a quartic nontwist map. The details of the breakup are compared to those previously obtained for the standard nontwist map, which has the same particular spatial symmetry as the quartic map. The cubic map lacks this symmetry. The results show that if the symmetry exists, the details of the breakup are the same as in the standard nontwist map. If the symmetry does not exist, the breakup is shown to be different.
Analysis of laser beam quality degradation caused by quartic phase aberrations.
Siegman, A E
1993-10-20
Simple formulas are derived for the degradation in the beam-quality factor, M(2), of an arbitrary laser beam caused by quartic phase distortions such as those that might occur in a spherically aberrated optical component, a thermally aberrated laser output window, or a divergent beam emerging from a high-index dielectric medium as in a wide-stripe, unstable-resonator diode laser. A new formula for the defocus correction that is needed to collimate optimally a beam with quartic phase aberration is also derived. Analytical results and numerical examples are given for both radially aberrated and one-dimensionaltransversely aberrated cases, and a simple experimental measurement of the beam-quality degradation produced by a thin plano-convex lens is shown to be in good agreement with the theory. PMID:20856411
Probing anomalous quartic couplings in e{gamma} and {gamma}{gamma} colliders
Eboli, O. J. P.; Mizukoshi, J. K.
2001-10-01
We analyze the potential of the e{sup +}e{sup -} linear colliders, operating in the e{gamma} and {gamma}{gamma} modes, to probe anomalous quartic vector-boson interactions through the multiple production of W's and Z's. We examine all SU(2){sub L}(circle times)U(1){sub Y} chiral operators of order p{sup 4} that lead to new four-gauge-boson interactions but do not alter trilinear vertices. We show that the e{gamma} and {gamma}{gamma} modes are able not only to establish the existence of a strongly interacting symmetry breaking sector but also to probe for anomalous quartic couplings of the order of 10{sup -2} at 90% C.L. Moreover, the information gathered in the e{gamma} mode can be used to reduce the ambiguities of the e{sup +}e{sup -} mode.
NASA Astrophysics Data System (ADS)
Martínez-Herrero, R.; Piquero, G.; Mejías, P. M.
2008-02-01
In terms of the so-called irradiance moments of a light field, the beam quality change, Δ Q, of radially and azimuthally polarized beams caused by propagation through a quartic phase plate (as occurs, for example, in strongly pumped laser rods used in high-power solid-state lasers) is studied. Analytical expressions for Δ Q are given, and a comparison between the scalar and vectorial regimes is also shown. The results are applied to several cases of interest.
Isospin quartic term in the kinetic energy of neutron-rich nucleonic matter
NASA Astrophysics Data System (ADS)
Cai, Bao-Jun; Li, Bao-An
2015-07-01
The energy of a free gas of neutrons and protons is well known to be approximately isospin parabolic with a negligibly small quartic term of only 0.45 MeV at the saturation density of nuclear matter ρ0=0.16 fm-3 . Using an isospin-dependent single-nucleon momentum distribution including a high (low) momentum tail (depletion) with its shape parameters constrained by recent high-energy electron scattering and medium-energy nuclear photodisintegration experiments as well as the state-of-the-art calculations of the deuteron wave function and the equation of state of pure neutron matter near the unitary limit within several modern microscopic many-body theories, we show for the first time that the kinetic energy of interacting nucleons in neutron-rich nucleonic matter has a significant quartic term of 7.18 ±2.52 MeV. Such a large quartic term has broad ramifications in determining the equation of state of neutron-rich nucleonic matter using observables of nuclear reactions and neutron stars.
Quartic AdS interactions in higher-spin gravity from Conformal Field Theory
NASA Astrophysics Data System (ADS)
Bekaert, X.; Erdmenger, J.; Ponomarev, D.; Sleight, C.
2015-11-01
Clarifying the locality properties of higher-spin gravity is a pressing task, but notoriously difficult due to the absence of a weakly-coupled flat regime. The simplest non-trivial case where this question can be addressed is the quartic self-interaction of the AdS scalar field present in the higher-spin multiplet. We investigate this issue in the context of the holographic duality between the minimal bosonic higher-spin theory on AdS4 and the free O( N) vector model in three dimensions. In particular, we determine the exact explicit form of the derivative expansion of the bulk scalar quartic vertex. The quartic vertex is obtained from the field theory four-point function of the operator dual to the bulk scalar, by making use of our previous results for the Witten diagrams of higher-spin exchanges. This is facilitated by establishing the conformal block expansions of both the boundary four-point function and the dual bulk Witten diagram amplitudes. We show that the vertex we find satisfies a generalised notion of locality.
Analytical Characterization of Scalar-Field Oscillons in Quartic Potentials
NASA Astrophysics Data System (ADS)
Sicilia, David Pasquale
In this thesis I present a series of simple models of scalar field oscillons which allow estimation of the basic properties of oscillons using nonperturbative analytical methods, with minimal dependence on computer simulation. The methods are applied to oscillons in phi^4 Klein-Gordon models in two and three spatialdimensions, yielding results with good accuracy in the characterization of most aspects of oscillon dynamics. In particular, I show how oscillons can be interpreted as long-lived perturbations about an attractor in field configuration space. By investigating their radiation rate as they approach the attractor, I obtain an accurate estimate of their lifetimes in d=3 and explain why they seem to be perturbatively stable in d=2, where d is the number of spatial dimensions. I also present some preliminary work on a method to calculate the form of the spatial profile of the oscillon.
NASA Astrophysics Data System (ADS)
Jones, Morgin; Wadi, Hasina; Ali, Halima; Punjabi, Alkesh
2009-04-01
The coordinates of the area-preserving map equations for integration of magnetic field line trajectories in divertor tokamaks can be any coordinates for which a transformation to (ψt,θ,φ) coordinates exists [A. Punjabi, H. Ali, T. Evans, and A. Boozer, Phys. Lett. A 364, 140 (2007)]. ψt is toroidal magnetic flux, θ is poloidal angle, and φ is toroidal angle. This freedom is exploited to construct the symmetric quartic map such that the only parameter that determines magnetic geometry is the elongation of the separatrix surface. The poloidal flux inside the separatrix, the safety factor as a function of normalized minor radius, and the magnetic perturbation from the symplectic discretization are all held constant, and only the elongation is κ varied. The width of stochastic layer, the area, and the fractal dimension of the magnetic footprint and the average radial diffusion coefficient of magnetic field lines from the stochastic layer; and how these quantities scale with κ is calculated. The symmetric quartic map gives the correct scalings which are consistent with the scalings of coordinates with κ. The effects of m =1, n =±1 internal perturbation with the amplitude that is expected to occur in tokamaks are calculated by adding a term [H. Ali, A. Punjabi, A. H. Boozer, and T. Evans, Phys. Plasmas 11, 1908 (2004)] to the symmetric quartic map. In this case, the width of stochastic layer scales as 0.35 power of κ. The area of the footprint is roughly constant. The average radial diffusion coefficient of field lines near the X-point scales linearly with κ. The low mn perturbation changes the quasisymmetric structure of the footprint, and reorganizes it into a single, large scale, asymmetric structure. The symmetric quartic map is combined with the dipole map [A. Punjabi, H. Ali, and A. H. Boozer, Phys. Plasmas 10, 3992 (2003)] to calculate the effects of magnetic perturbation from a current carrying coil. The coil position and coil current coil are
Clore, G Marius; Kuszewski, John
2002-03-27
The equilibrium angles and distributions of chi(1) rotamers for mobile surface side chains of the small, 63-residue, B1 domain of protein L have been calculated from the static crystal structure by rigid body/torsion angle simulated annealing using a torsion angle database potential of mean force and compared to those deduced by Monte Carlo analysis of side chain residual dipolar couplings measured in solution. Good agreement between theory and experiment is observed, indicating that for side chains undergoing rotamer averaging that is fast on the chemical shift time scale, the equilibrium angles and distribution of chi(1) rotamers are largely determined by the backbone phi/psi torsion angles. PMID:11902865
The computation of pi to 29,360,000 decimal digits using Borweins' quartically convergent algorithm
NASA Technical Reports Server (NTRS)
Bailey, David H.
1988-01-01
The quartically convergent numerical algorithm developed by Borwein and Borwein (1987) for 1/pi is implemented via a prime-modulus-transform multiprecision technique on the NASA Ames Cray-2 supercomputer to compute the first 2.936 x 10 to the 7th digits of the decimal expansion of pi. The history of pi computations is briefly recalled; the most recent algorithms are characterized; the implementation procedures are described; and samples of the output listing are presented. Statistical analyses show that the present decimal expansion is completely random, with only acceptable numbers of long repeating strings and single-digit runs.
The Renormalization Group Running of the Higgs Quartic Coupling: Unification vs. Phenomenology
Montes de Oca Y, J. H.; Juarez W, S. R.; Kielanowski, P.
2007-02-09
Within the framework of the standard model (SM) of elementary particles, we obtained numerical solutions for the running Higgs mass, considering the renormalization group equations at the one and two loop approximation. Through the triviality condition (TC) and stability condition (SC) on the Higgs quartic coupling {lambda}H the bounds on the Higgs running mass have been fixed. The numerical results are presented for two special cases. One considering an unification of the three gauge couplings at the energy EU 1013 GeV and the other using the current experimental data for the gauge couplings.
Quartic gauge boson couplings at linear colliders. Interplay of WWZ/ZZZ production and WW-fusion
NASA Astrophysics Data System (ADS)
Han, Tao; He, Hong-Jian; Yuan, C.-P.
1998-03-01
We study new physics effects to the quartic gauge boson couplings formulated by the electroweak chiral Lagrangian. Five next-to-leading order operators characterize the anomalous quartic gauge interactions which involve pure Goldstone boson dynamics for the electroweak symmetry breaking. We estimate the typical size of these couplings in different strongly-interacting models and examine the sensitivity to directly probing them via the WWZ/ZZZ triple gauge boson production at the high energy linear colliders. The important roles of polarized e- and e+ beams are stressed. We then compare the results with those from the W-pair production of the WW-fusion processes, and analyze the interplay of these two production mechanisms for an improved probe of the quartic gauge boson interactions.
Dawson, S.; Likhoded, A.; Valencia, G.; Yushchenko, O.
1996-11-22
We explore the capability of a 500 or 1000 GeV e{sup +} e{sup {minus}} linear collider to measure anomalous quartic gauge boson couplings. In the framework of a non-linear effective Lagrangian with a custodial SU(2) symmetry, there are only two next-to-leading order operators which contribute to quartic, but not to two- and three-gauge boson interactions. The limits on the coefficients of these operators from present and future e{sup +} e{sup {minus}} colliders are compared with those available from other sources.
Shifted one-parameter supersymmetric family of quartic asymmetric double-well potentials
Rosu, Haret C.; Mancas, Stefan C.; Chen, Pisin
2014-10-15
Extending our previous work (Rosu, 2014), we define supersymmetric partner potentials through a particular Riccati solution of the form F(x)=(x−c){sup 2}−1, where c is a real shift parameter, and work out the quartic double-well family of one-parameter isospectral potentials obtained by using the corresponding general Riccati solution. For these parametric double well potentials, we study how the localization properties of the two wells depend on the parameter of the potentials for various values of the shifting parameter. We also consider the supersymmetric parametric family of the first double-well potential in the Razavy chain of double well potentials corresponding to F(x)=1/2 sinh2x−2((1+√(2))sinh2x)/((1+√(2))cosh2x+1) , both unshifted and shifted, to test and compare the localization properties. - Highlights: • Quartic one-parameter DWs with an additional shift parameter are introduced. • Anomalous localization feature of their zero modes is confirmed at different shifts. • Razavy one-parameter DWs are also introduced and shown not to have this feature.
NASA Astrophysics Data System (ADS)
Yehia, H. M.; Elmandouh, A. A.
2008-02-01
In his paper [1], one of us has introduced a method for constructing integrable conservative two-dimensional mechanical systems, on Riemannian 2D spaces, whose second integral is a polynomial in the velocities. This method was applied successfully in [2] to construction of systems admitting a cubic integral and in [3, 4] and [5] to cases of a quartic integral. The present work is devoted to construction of new integrable systems with a quartic integral. The potential is assumed to have the structure [Equation not available: see fulltext.] This is inspired by the structure of potential in the famous generalization of Kovalevskaya's case in rigid body dynamics introduced by Goriatchev. The resulting differential equations were completely solved only for time reversible systems. A 10-parameter family of systems of the searched type is obtained. Four parameters determine the structure of the line element of the configuration manifold and the others contribute only to the potential function. In the case of time-irreversible systems the governing equations were solved in the three cases when the metric is identical to that of reduced rigid body motion. Those lead to three new several-parameter generalizations of known cases, including the classical cases of Kovalevskaya, Chaplygin and Goriatchev.
ERIC Educational Resources Information Center
Francis, Richard L.
1991-01-01
Described is an outline for a school mathematics project dealing with the theory of equations, specifically solutions to polynomials of the third and of the fourth degree. Cardano's method for solution of cubic equations and Ferrari's method for solution of quartic equations are included with examples. (JJK)
NASA Astrophysics Data System (ADS)
Keat, Yap Hong; Atan, Kamel Ariffin Mohd; Sapar, Siti Hasana; Said, Mohamad Rushdan Md
2014-07-01
In this paper we apply Newton polyhedron technique in estimating the p-adic sizes of common zeros of partial derivative polynomial associated with a quartic polynomial. It is found that the p-adic sizes of a common zeros can be determined explicitly in terms of the p-adic orders of coefficients of dominant terms of polynomial.
Quartic - a Precise Time-Of Counter for the Atlas Forward Physics Project
NASA Astrophysics Data System (ADS)
Pinfold, James L.
2010-04-01
Precise ToF counters are employed by AFP to reduce pile-up background in the forward proton spectrometers. It is expected that at the highest LHC luminosity up to ~35 interactions occur at the same bunch crossing in ATLAS. A precision of the order of few mm (~10 ps) or better is required to adequately distinguish the vertex of interest - from which the unbroken scattered protons originate - from other pile-up vertices, with good efficiency. The development and testing of the QUARTIC precision ToF detector and its readout is described. This detector utilizes fused-silica radiators readout by Micro-Channel Plates Photomultipliers. The frontend readout electronics is based on the High Precision Time to Digital Converter (HPTDC).
Effect of classical bifurcations on the quantum entanglement of two coupled quartic oscillators.
Santhanam, M S; Sheorey, V B; Lakshminarayan, Arul
2008-02-01
We study entanglement in a system comprising two coupled quartic oscillators. It is shown that the entanglement, as measured by the von Neumann entropy, increases with the classical chaos parameter for generic chaotic eigenstates. We consider certain isolated periodic orbits whose bifurcation sequence affects a class of strongly scarred quantum eigenstates, called the channel localized states. For these states, the entanglement is a local minima in the vicinity of a pitchfork bifurcation but is a local maxima near an antipitchfork bifurcation. We place these results in the context of the close connections that may exist between entanglement measures and conventional measures of localization. We also point to an interesting near degeneracy that arises in the spectrum of reduced density matrices of certain states as an interplay between localization and symmetry. PMID:18352109
The master integrable two-dimensional system with a quartic second integral
NASA Astrophysics Data System (ADS)
Yehia, H. M.
2006-05-01
In this paper we construct a new integrable natural conservative mechanical system admitting a second invariant of the fourth degree in velocities. This system is quite general and involves 21 parameters. We also show that all systems with a quartic integral known up to date can be obtained from it as special cases by a relevant choice of the values of parameters. The results are applied to problems of particle and rigid body dynamics. New integrable cases are obtained as special versions of the new system. These cases include motions in a plane, Lobachevsky plane, sphere and surfaces of variable curvature. They also include generalizations of the classical cases of Kovalevskaya, Chaplygin and Goriatchev with the addition of certain singular terms to the potential.
Optimized Fock space in the large N limit of quartic interactions in matrix models
NASA Astrophysics Data System (ADS)
Hynek, Mariusz
2016-05-01
We consider the problem of quantization of the bosonic membrane via the large N limit of its matrix regularizations HN in Fock space. We prove that there exists a choice of the Fock space frequency such that HN can be written as a sum of a non-interacting Hamiltonian H0,N and the original normal ordered quartic potential. Using this decomposition we obtain upper and lower bounds for the ground state energy in the planar limit, we study a perturbative expansion about the spectrum of H0,N, and show that the spectral gap remains finite at N = ∞ at least up to the second order. We also apply the method to the U (N)-invariant anharmonic oscillator, and demonstrate that our bounds agree with the exact result of Brezin et al.
Analysis of anomalous quartic WWZγ couplings in γp collision at the LHC
NASA Astrophysics Data System (ADS)
Senol, A.; Köksal, M.
2015-03-01
Gauge boson self-couplings are exactly determined by the non-Abelian gauge nature of the Standard Model (SM), thus precision measurements of these couplings at the LHC provide an important opportunity to test the gauge structure of the SM and the spontaneous symmetry breaking mechanism. It is a common way to examine the physics of anomalous quartic gauge boson couplings via effective Lagrangian method. In this work, we investigate the potential of the process pp → pγp → pWZqX to analyze anomalous quartic WWZγ couplings by two different, CP-violating and CP-conserving, effective Lagrangians at the LHC. We calculate 95% confidence level limits on the anomalous coupling parameters with various values of the integrated luminosity. Our numerical results show that the best limits obtained on the anomalous couplings k0W/Λ2, kcW/Λ2, k2m/Λ2 and an/Λ2 at √{ s} = 14 TeV and an integrated luminosity of Lint = 100 fb-1 are [ - 1.37 ; 1.37 ] ×10-6 GeV-2, [ - 1.88 ; 1.88 ] ×10-6 GeV-2, [ - 6.55 ; 6.55 ] ×10-7 GeV-2 and [ - 2.21 ; 2.21 ] ×10-6 GeV-2, respectively. Thus, γp mode of photon-induced reactions at the LHC highly improves the sensitivity limits of the anomalous coupling parameters k0W/Λ2, kcW/Λ2, k2m/Λ2 and an/Λ2.
Strong correlation effects in a two-dimensional Bose gas with quartic dispersion
NASA Astrophysics Data System (ADS)
Radić, Juraj; Natu, Stefan S.; Galitski, Victor
2015-06-01
Motivated by the fundamental question of the fate of interacting bosons in flat bands, we consider a two-dimensional Bose gas at zero temperature with an underlying quartic single-particle dispersion in one spatial direction. This type of band structure can be realized using the NIST scheme of spin-orbit coupling [Y.-J. Lin, K. Jiménez-Garcia, and I. B. Spielman, Nature (London) 471, 83 (2011), 10.1038/nature09887], in the regime where the lower-band dispersion has the form ɛk˜kx4/4 +ky2+... , or using the shaken lattice scheme of Parker et al. [C. V. Parker, L.-C. Ha, and C. Chin, Nat. Phys. 9, 769 (2013), 10.1038/nphys2789]. We numerically compare the ground-state energies of the mean-field Bose-Einstein condensate (BEC) and various trial wave functions, where bosons avoid each other at short distances. We discover that, at low densities, several types of strongly correlated states have an energy per particle (ɛ ), which scales with density (n ) as ɛ ˜n4 /3 , in contrast to ɛ ˜n for the weakly interacting Bose gas. These competing states include a Wigner crystal, quasicondensates described in terms of properly symmetrized fermionic states, and variational wave functions of Jastrow type. We find that one of the latter has the lowest energy among the states we consider. This Jastrow-type state has a strongly reduced, but finite, condensate fraction, and true off-diagonal long-range order, which suggests that the ground state of interacting bosons with quartic dispersion is a strongly correlated condensate reminiscent of superfluid helium-4. Our results show that even for weakly interacting bosons in higher dimensions, one can explore the crossover from a weakly coupled BEC to a strongly correlated condensate by simply tuning the single-particle dispersion or density.
Empirical anharmonic force field and equilibrium structure of hypochlorous acid, HOCl
NASA Astrophysics Data System (ADS)
Escribano, R. M.; Di Lonardo, G.; Fusina, L.
1996-09-01
The cubic and quartic force fields of HOCl are investigated on the basis of the most recent experimental data on vibration-rotation interaction constants and anharmonicity constants. Some discrepancies with respect to previously reported ab initio results are found and discussed. The geometrical parameters of this molecule are also evaluated from recent data on the equilibrium values of the moments of inertia.
Quartic B-spline collocation method applied to Korteweg de Vries equation
NASA Astrophysics Data System (ADS)
Zin, Shazalina Mat; Majid, Ahmad Abd; Ismail, Ahmad Izani Md
2014-07-01
The Korteweg de Vries (KdV) equation is known as a mathematical model of shallow water waves. The general form of this equation is ut+ɛuux+μuxxx = 0 where u(x,t) describes the elongation of the wave at displacement x and time t. In this work, one-soliton solution for KdV equation has been obtained numerically using quartic B-spline collocation method for displacement x and using finite difference approach for time t. Two problems have been identified to be solved. Approximate solutions and errors for these two test problems were obtained for different values of t. In order to look into accuracy of the method, L2-norm and L∞-norm have been calculated. Mass, energy and momentum of KdV equation have also been calculated. The results obtained show the present method can approximate the solution very well, but as time increases, L2-norm and L∞-norm are also increase.
The harmonic force field and rz structure of HNCO
NASA Astrophysics Data System (ADS)
Fusina, Luciano; Mills, Ian M.
1981-04-01
The presently available microwave, millimeter wave, and far-infrared data of five isotopic species of isocyanic acid, namely, HNCO, H 15NCO, HN 13CO, HNC 18O, and DNCO, have been used to obtain improved values of the ground-state rotational constants, the five quartic distortion constants, and some higher-order distortion constants in the IrS reduced Hamiltonian of Watson. The appropriate planarity relation among the quartic centrifugal distortion constants has been imposed in the fitting procedure. The general harmonic force field of isocyanic acid has been determined using all existing data, and assuming a trans bent equilibrium geometry of the molecule with an NCO angle of 170°. Finally an rz structure has been obtained using the Az, Bz, and Cz rotational constants of five isotopic species. The bending of the NCO chain is found to be 8° in the trans configuration.
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study.
Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Zhu, Ziliang
2016-07-01
The equilibrium structure, spectroscopy constants, and anharmonic force field of silver hydrosulfide (AgSH) have been calculated at B3P86, B3PW91 and MP2 methods employing two basis sets, TZP and QZP, respectively. The calculated geometries, ground state rotational constants, harmonic vibrational wave numbers, and quartic and sextic centrifugal distortion constants are compared with the available experimental and theoretical data. The equilibrium rotational constants, fundamental frequencies, anharmonic constants, and vibration-rotation interaction constants, Coriolis coupling constants, cubic and quartic force constants are predicted. The calculated results show that the MP2/TZP results are in good agreement with experiment observation and are also an advisable choice to study the anharmonic force field of AgSH. PMID:27085293
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study
NASA Astrophysics Data System (ADS)
Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Zhu, Ziliang
2016-07-01
The equilibrium structure, spectroscopy constants, and anharmonic force field of silver hydrosulfide (AgSH) have been calculated at B3P86, B3PW91 and MP2 methods employing two basis sets, TZP and QZP, respectively. The calculated geometries, ground state rotational constants, harmonic vibrational wave numbers, and quartic and sextic centrifugal distortion constants are compared with the available experimental and theoretical data. The equilibrium rotational constants, fundamental frequencies, anharmonic constants, and vibration-rotation interaction constants, Coriolis coupling constants, cubic and quartic force constants are predicted. The calculated results show that the MP2/TZP results are in good agreement with experiment observation and are also an advisable choice to study the anharmonic force field of AgSH.
NASA Astrophysics Data System (ADS)
Keat, Yap Hong; Atan, Kamel Ariffin Mohd; Sapar, Siti Hasana; Said, Mohamad Rushdan Md
2015-10-01
In this paper we obtain an estimation of p-adic sizes of common zeros of partial derivative polynomials associated with a complete quartic polynomial by applying the Newton polyhedron technique. Such estimates are obtained by examining indicator diagrams associated with the Newton polyhedra of partial derivatives polynomials considered and applying new conditions to improve the results of earlier researchers.
Accurate thickness measurement of graphene
NASA Astrophysics Data System (ADS)
Shearer, Cameron J.; Slattery, Ashley D.; Stapleton, Andrew J.; Shapter, Joseph G.; Gibson, Christopher T.
2016-03-01
Graphene has emerged as a material with a vast variety of applications. The electronic, optical and mechanical properties of graphene are strongly influenced by the number of layers present in a sample. As a result, the dimensional characterization of graphene films is crucial, especially with the continued development of new synthesis methods and applications. A number of techniques exist to determine the thickness of graphene films including optical contrast, Raman scattering and scanning probe microscopy techniques. Atomic force microscopy (AFM), in particular, is used extensively since it provides three-dimensional images that enable the measurement of the lateral dimensions of graphene films as well as the thickness, and by extension the number of layers present. However, in the literature AFM has proven to be inaccurate with a wide range of measured values for single layer graphene thickness reported (between 0.4 and 1.7 nm). This discrepancy has been attributed to tip-surface interactions, image feedback settings and surface chemistry. In this work, we use standard and carbon nanotube modified AFM probes and a relatively new AFM imaging mode known as PeakForce tapping mode to establish a protocol that will allow users to accurately determine the thickness of graphene films. In particular, the error in measuring the first layer is reduced from 0.1-1.3 nm to 0.1-0.3 nm. Furthermore, in the process we establish that the graphene-substrate adsorbate layer and imaging force, in particular the pressure the tip exerts on the surface, are crucial components in the accurate measurement of graphene using AFM. These findings can be applied to other 2D materials.
NASA Astrophysics Data System (ADS)
Hohenstein, Edward G.; Kokkila, Sara I. L.; Parrish, Robert M.; Martínez, Todd J.
2013-03-01
The second-order approximate coupled cluster singles and doubles method (CC2) is a valuable tool in electronic structure theory. Although the density fitting approximation has been successful in extending CC2 to larger molecules, it cannot address the steep O(N^5) scaling with the number of basis functions, N. Here, we introduce the tensor hypercontraction (THC) approximation to CC2 (THC-CC2), which reduces the scaling to O(N^4) and the storage requirements to O(N^2). We present an algorithm to efficiently evaluate the THC-CC2 correlation energy and demonstrate its quartic scaling. This implementation of THC-CC2 uses a grid-based least-squares THC (LS-THC) approximation to the density-fitted electron repulsion integrals. The accuracy of the CC2 correlation energy under these approximations is shown to be suitable for most practical applications.
Ayvaz, Muzaffer; Demiralp, Metin
2010-09-30
The definition of the fluctuation terms in the matrix representations of operators, especially function operators, brings a lot of facilitations to the numerical analysis of matrix representation issues. This work considers a one-dimensional quantum oscillator with purely quartic anharmonicity and focuses on its position and momentum expectations. By using certain level commutator operation it is possible to get two ODEs as equations of motion, which are in classical nature when the fluctuation terms are omitted. To understand how fluctuation terms affect expectation dynamical analysis we add extra temporal unknowns and construct extra ODEs over them. There seem to be an infinite ODEs chain for fluctuation altough their truncations seem to be utilizable as approximations. Here basic theory is summarized. Further details will be prasented at the conference presentation.
Akune, Kenta; Maeda, Kei-ichi; Ohta, Nobuyoshi
2006-05-15
We present a detailed study of inflationary solutions in M theory with higher order quantum corrections. We first exhaust all exact and asymptotic solutions of exponential and power-law expansions in this theory with quartic curvature corrections, and then perform a linear perturbation analysis around fixed points for the exact solutions in order to see which solutions are more generic and give interesting cosmological models. We find an interesting solution in which the external space expands exponentially and the internal space is static both in the original and Einstein frames. Furthermore, we perform a numerical calculation around this solution and find numerical solutions which give enough e-foldings. We also briefly summarize similar solutions in type II superstrings.
ERIC Educational Resources Information Center
Rom, Mark Carl
2011-01-01
Grades matter. College grading systems, however, are often ad hoc and prone to mistakes. This essay focuses on one factor that contributes to high-quality grading systems: grading accuracy (or "efficiency"). I proceed in several steps. First, I discuss the elements of "efficient" (i.e., accurate) grading. Next, I present analytical results…
Accurate monotone cubic interpolation
NASA Technical Reports Server (NTRS)
Huynh, Hung T.
1991-01-01
Monotone piecewise cubic interpolants are simple and effective. They are generally third-order accurate, except near strict local extrema where accuracy degenerates to second-order due to the monotonicity constraint. Algorithms for piecewise cubic interpolants, which preserve monotonicity as well as uniform third and fourth-order accuracy are presented. The gain of accuracy is obtained by relaxing the monotonicity constraint in a geometric framework in which the median function plays a crucial role.
Accurate Finite Difference Algorithms
NASA Technical Reports Server (NTRS)
Goodrich, John W.
1996-01-01
Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.
NASA Technical Reports Server (NTRS)
Nunnelee, Mark (Inventor)
2004-01-01
A precision clamp that accurately measures force over a wide range of conditions is described. Using a full bridge or other strain gage configuration. the elastic deformation of the clamp is measured or detected by the strain gages. Thc strain gages transmit a signal that corresponds to the degree of stress upon the clamp. Thc strain gage signal is converted to a numeric display. Calibration is achieved by ero and span potentiometers which enable accurate measurements by the force-measuring clamp.
NASA Astrophysics Data System (ADS)
Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Agnew, J. P.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Askew, A.; Atkins, S.; Augsten, K.; Avila, C.; Badaud, F.; Bagby, L.; Baldin, B.; Bandurin, D. V.; Banerjee, S.; Barberis, E.; Baringer, P.; Bartlett, J. F.; Bassler, U.; Bazterra, V.; Bean, A.; Begalli, M.; Bellantoni, L.; Beri, S. B.; Bernardi, G.; Bernhard, R.; Bertram, I.; Besançon, M.; Beuselinck, R.; Bhat, P. C.; Bhatia, S.; Bhatnagar, V.; Blazey, G.; Blessing, S.; Bloom, K.; Boehnlein, A.; Boline, D.; Boos, E. E.; Borissov, G.; Brandt, A.; Brandt, O.; Brock, R.; Bross, A.; Brown, D.; Bu, X. B.; Buehler, M.; Buescher, V.; Bunichev, V.; Burdin, S.; Buszello, C. P.; Camacho-Pérez, E.; Casey, B. C. K.; Castilla-Valdez, H.; Caughron, S.; Chakrabarti, S.; Chan, K. M.; Chandra, A.; Chapon, E.; Chen, G.; Cho, S. W.; Choi, S.; Choudhary, B.; Cihangir, S.; Claes, D.; Clutter, J.; Cooke, M.; Cooper, W. E.; Corcoran, M.; Couderc, F.; Cousinou, M.-C.; Cutts, D.; Das, A.; Davies, G.; de Jong, S. J.; De La Cruz-Burelo, E.; Déliot, F.; Demina, R.; Denisov, D.; Denisov, S. P.; Desai, S.; Deterre, C.; DeVaughan, K.; Diehl, H. T.; Diesburg, M.; Ding, P. F.; Dominguez, A.; Dubey, A.; Dudko, L. V.; Duperrin, A.; Dutt, S.; Eads, M.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Enari, Y.; Evans, H.; Evdokimov, V. N.; Feng, L.; Ferbel, T.; Fiedler, F.; Filthaut, F.; Fisher, W.; Fisk, H. E.; Fortner, M.; Fox, H.; Fuess, S.; Garcia-Bellido, A.; García-González, J. A.; Gavrilov, V.; Geng, W.; Gerber, C. E.; Gershtein, Y.; Ginther, G.; Golovanov, G.; Grannis, P. D.; Greder, S.; Greenlee, H.; Grenier, G.; Gris, Ph.; Grivaz, J.-F.; Grohsjean, A.; Grünendahl, S.; Grünewald, M. W.; Guillemin, T.; Gutierrez, G.; Gutierrez, P.; Haley, J.; Han, L.; Harder, K.; Harel, A.; Hauptman, J. M.; Hays, J.; Head, T.; Hebbeker, T.; Hedin, D.; Hegab, H.; Heinson, A. P.; Heintz, U.; Hensel, C.; Heredia-De La Cruz, I.; Herner, K.; Hesketh, G.; Hildreth, M. D.; Hirosky, R.; Hoang, T.; Hobbs, J. D.; Hoeneisen, B.; Hogan, J.; Hohlfeld, M.; Howley, I.; Hubacek, Z.; Hynek, V.; Iashvili, I.; Ilchenko, Y.; Illingworth, R.; Ito, A. S.; Jabeen, S.; Jaffré, M.; Jayasinghe, A.; Holzbauer, J.; Jeong, M. S.; Jesik, R.; Jiang, P.; Johns, K.; Johnson, E.; Johnson, M.; Jonckheere, A.; Jonsson, P.; Joshi, J.; Jung, A. W.; Juste, A.; Kajfasz, E.; Karmanov, D.; Katsanos, I.; Kehoe, R.; Kermiche, S.; Khalatyan, N.; Khanov, A.; Kharchilava, A.; Kharzheev, Y. N.; Kiselevich, I.; Kohli, J. M.; Kozelov, A. V.; Kraus, J.; Kumar, A.; Kupco, A.; Kurča, T.; Kuzmin, V. A.; Lammers, S.; Lebrun, P.; Lee, H. S.; Lee, S. W.; Lee, W. M.; Lei, X.; Lellouch, J.; Li, D.; Li, H.; Li, L.; Li, Q. Z.; Lim, J. K.; Lincoln, D.; Linnemann, J.; Lipaev, V. V.; Lipton, R.; Liu, H.; Liu, Y.; Lobodenko, A.; Lokajicek, M.; Lopes de Sa, R.; Luna-Garcia, R.; Lyon, A. L.; Maciel, A. K. A.; Madar, R.; Magaña-Villalba, R.; Malik, S.; Malyshev, V. L.; Mansour, J.; Martínez-Ortega, J.; McCarthy, R.; McGivern, C. L.; Meijer, M. M.; Melnitchouk, A.; Menezes, D.; Mercadante, P. G.; Merkin, M.; Meyer, A.; Meyer, J.; Miconi, F.; Mondal, N. K.; Mulhearn, M.; Nagy, E.; Narain, M.; Nayyar, R.; Neal, H. A.; Negret, J. P.; Neustroev, P.; Nguyen, H. T.; Nunnemann, T.; Orduna, J.; Osman, N.; Osta, J.; Pal, A.; Parashar, N.; Parihar, V.; Park, S. K.; Partridge, R.; Parua, N.; Patwa, A.; Penning, B.; Perfilov, M.; Peters, Y.; Petridis, K.; Petrillo, G.; Pétroff, P.; Pleier, M.-A.; Podstavkov, V. M.; Popov, A. V.; Prewitt, M.; Price, D.; Prokopenko, N.; Qian, J.; Quadt, A.; Quinn, B.; Ratoff, P. N.; Razumov, I.; Ripp-Baudot, I.; Rizatdinova, F.; Rominsky, M.; Ross, A.; Royon, C.; Rubinov, P.; Ruchti, R.; Sajot, G.; Sánchez-Hernández, A.; Sanders, M. P.; Santos, A. S.; Savage, G.; Sawyer, L.; Scanlon, T.; Schamberger, R. D.; Scheglov, Y.; Schellman, H.; Schwanenberger, C.; Schwienhorst, R.; Sekaric, J.; Severini, H.; Shabalina, E.; Shary, V.; Shaw, S.; Shchukin, A. A.; Simak, V.; Skubic, P.; Slattery, P.; Smirnov, D.; Snow, G. R.; Snow, J.; Snyder, S.; Söldner-Rembold, S.; Sonnenschein, L.; Soustruznik, K.; Stark, J.; Stoyanova, D. A.; Strauss, M.; Suter, L.; Svoisky, P.; Titov, M.; Tokmenin, V. V.; Tsai, Y.-T.; Tsybychev, D.; Tuchming, B.; Tully, C.; Uvarov, L.; Uvarov, S.; Uzunyan, S.; Van Kooten, R.; van Leeuwen, W. M.; Varelas, N.; Varnes, E. W.; Vasilyev, I. A.; Verkheev, A. Y.; Vertogradov, L. S.; Verzocchi, M.; Vesterinen, M.; Vilanova, D.; Vokac, P.; Wahl, H. D.; Wang, M. H. L. S.; Warchol, J.; Watts, G.; Wayne, M.; Weichert, J.; Welty-Rieger, L.; Williams, M. R. J.; Wilson, G. W.; Wobisch, M.; Wood, D. R.; Wyatt, T. R.; Xie, Y.; Yamada, R.; Yang, S.; Yasuda, T.; Yatsunenko, Y. A.; Ye, W.; Ye, Z.; Yin, H.; Yip, K.; Youn, S. W.; Yu, J. M.; Zennamo, J.; Zhao, T. G.; Zhou, B.; Zhu, J.; Zielinski, M.; Zieminska, D.; Zivkovic, L.
2013-07-01
We present a search for anomalous components of the quartic gauge boson coupling WWγγ in events with an electron, a positron and missing transverse energy. The analyzed data correspond to 9.7fb-1 of integrated luminosity collected by the D0 detector in pp¯ collisions at s=1.96TeV. The presence of anomalous quartic gauge couplings would manifest itself as an excess of boosted WW events. No such excess is found in the data, and we set the most stringent limits to date on the anomalous coupling parameters a0W and aCW. When a form factor with Λcutoff=0.5TeV is used, the observed upper limits at 95% C.L. are |a0W/Λ2|<0.0025GeV-2 and |aCW/Λ2|<0.0092GeV-2.
The Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO
Müller; Sørensen; Birk; Friedl
1997-11-01
The rotational spectra of O35ClO and O37ClO in their (000), (100), (010), (001), and (020) states have been reinvestigated in selected regions between 130 and 526 GHz. About 800 newly measured lines spanning the quantum numbers 2 quartic centrifugal distortion constants, their vibrational changes, and the sextic centrifugal distortion constants were used together with data from infrared studies in a calculation of the quartic force field. Copyright 1997 Academic Press. Copyright 1997Academic Press PMID:9417962
NASA Astrophysics Data System (ADS)
Itano, Wayne M.; Ramsey, Norman F.
1993-07-01
The paper discusses current methods for accurate measurements of time by conventional atomic clocks, with particular attention given to the principles of operation of atomic-beam frequency standards, atomic hydrogen masers, and atomic fountain and to the potential use of strings of trapped mercury ions as a time device more stable than conventional atomic clocks. The areas of application of the ultraprecise and ultrastable time-measuring devices that tax the capacity of modern atomic clocks include radio astronomy and tests of relativity. The paper also discusses practical applications of ultraprecise clocks, such as navigation of space vehicles and pinpointing the exact position of ships and other objects on earth using the GPS.
Accurate quantum chemical calculations
NASA Technical Reports Server (NTRS)
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1989-01-01
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L
2015-03-01
We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate. PMID:25296165
NASA Astrophysics Data System (ADS)
Evans, N. W.
1990-03-01
A search is made for autonomous Hamiltonian systems in two degrees of freedom which admit a second invariant quartic in the momenta with leading term p21p22/ 2. A sufficient condition for the resulting functional equation to possess solutions is deduced and a family of integrable systems is identified, which under the equivalence class of linear transformations reduce to a simpler integrable system found originally by Bozis. The method of Lax pairs is used to find further solutions to the functional equation and give new classes of integrable but nonseparable Hamiltonians.
Aad, G.; Abbott, B.; Abdallah, J.; Abdel Khalek, S.; Abdinov, O.; Aben, R.; Abi, B.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; et al
2015-07-16
Here we report evidence of triple gauge boson production pp→W(ℓν)γγ+X, which is accessible for the first time with the 8 TeV LHC data set. The fiducial cross section for this process is measured in a data sample corresponding to an integrated luminosity of 20.3 fb₋1, collected by the ATLAS detector in 2012. Events are selected using the W boson decay to eν or μν as well as requiring two isolated photons. The measured cross section is used to set limits on anomalous quartic gauge couplings in the high diphoton mass region.
Aad, G.; Abbott, B.; Abdallah, J.; Abdel Khalek, S.; Abdinov, O.; Aben, R.; Abi, B.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; et al
2015-07-16
This Letter reports evidence of triple gauge boson production pp → W (lν)γγ + X, which is accessible for the first time with the 8 TeV LHC data set. The fiducial cross section for this process is measured in a data sample corresponding to an integrated luminosity of 20.3 fb-1, collected by the ATLAS detector in 2012. Events are selected using the W boson decay to eν or μν as well as requiring two isolated photons. The measured cross section is used to set limits on anomalous quartic gauge couplings in the high diphoton mass region.
Lan, Tian; Li, Chen W.; Hellman, O.; Kim, D. S.; Muñoz, Jorge A.; Smith, Hillary; Abernathy, Douglas L.; Fultz, B.
2015-08-11
Although the rutile structure of TiO2 is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000 K. In this paper, inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO2 from 300 to 1373 K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic to quartic, stabilizingmore » the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of 3d electrons of Ti and 2p electrons of O atoms. Finally, with thermal expansion, the energy variation in this “phonon-tracked hybridization” flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.« less
NASA Astrophysics Data System (ADS)
Lan, Tian; Li, C. W.; Hellman, O.; Kim, D. S.; Muñoz, J. A.; Smith, H.; Abernathy, D. L.; Fultz, B.
2015-08-01
Although the rutile structure of TiO2 is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000 K. Inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO2 from 300 to 1373 K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic to quartic, stabilizing the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of 3 d electrons of Ti and 2 p electrons of O atoms. With thermal expansion, the energy variation in this "phonon-tracked hybridization" flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.
Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M
2016-08-28
The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences. PMID:27586928
Sibaev, M; Crittenden, D L
2016-06-01
In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode coordinates to 4 mode representation sextic force fields in rectilinear normal modes. Using this reduced mode-representation strategy introduces an error of only 1 cm(-1) in fundamental frequencies, on average, across a sizable test set of molecules. We demonstrate that if it is feasible to generate an initial semi-quartic force field in curvilinear normal mode coordinates from ab initio data, then the subsequent coordinate transformation procedure will be relatively fast with modest memory demands. This procedure facilitates solving the nuclear vibrational problem, as all required integrals can be evaluated analytically. Our coordinate transformation code is implemented within the extensible PyPES library program package, at http://sourceforge.net/projects/pypes-lib-ext/. PMID:27276945
Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Lee, Timothy J; Tielens, Alexander G G M
2015-06-28
A full derivation of the analytic transformation of the quadratic, cubic, and quartic force constants from normal coordinates to Cartesian coordinates is given. Previous attempts at this transformation have resulted in non-linear transformations; however, for the first time, a simple linear transformation is presented here. Two different approaches have been formulated and implemented, one of which does not require prior knowledge of the translation-rotation eigenvectors from diagonalization of the Hessian matrix. The validity of this method is tested using two molecules H2O and c-C3H2D(+). PMID:26133410
NNLOPS accurate associated HW production
NASA Astrophysics Data System (ADS)
Astill, William; Bizon, Wojciech; Re, Emanuele; Zanderighi, Giulia
2016-06-01
We present a next-to-next-to-leading order accurate description of associated HW production consistently matched to a parton shower. The method is based on reweighting events obtained with the HW plus one jet NLO accurate calculation implemented in POWHEG, extended with the MiNLO procedure, to reproduce NNLO accurate Born distributions. Since the Born kinematics is more complex than the cases treated before, we use a parametrization of the Collins-Soper angles to reduce the number of variables required for the reweighting. We present phenomenological results at 13 TeV, with cuts suggested by the Higgs Cross section Working Group.
How to accurately bypass damage
Broyde, Suse; Patel, Dinshaw J.
2016-01-01
Ultraviolet radiation can cause cancer through DNA damage — specifically, by linking adjacent thymine bases. Crystal structures show how the enzyme DNA polymerase η accurately bypasses such lesions, offering protection. PMID:20577203
Accurate Evaluation of Quantum Integrals
NASA Technical Reports Server (NTRS)
Galant, David C.; Goorvitch, D.
1994-01-01
Combining an appropriate finite difference method with Richardson's extrapolation results in a simple, highly accurate numerical method for solving a Schr\\"{o}dinger's equation. Important results are that error estimates are provided, and that one can extrapolate expectation values rather than the wavefunctions to obtain highly accurate expectation values. We discuss the eigenvalues, the error growth in repeated Richardson's extrapolation, and show that the expectation values calculated on a crude mesh can be extrapolated to obtain expectation values of high accuracy.
NASA Astrophysics Data System (ADS)
Donoso, Guillermo; Ladera, Celso L.
2016-09-01
An accurate linear optical displacement transducer of about 0.2 mm resolution over a range of ∼40 mm is presented. This device consists of a stack of thin cellulose acetate strips, each strip longitudinally slid ∼0.5 mm over the precedent one so that one end of the stack becomes a stepped wedge of constant step. A narrowed light beam from a white LED orthogonally incident crosses the wedge at a known point, the transmitted intensity being detected with a phototransistor whose emitter is connected to a diode. We present the interesting analytical proof that the voltage across the diode is linearly dependent upon the ordinate of the point where the light beam falls on the wedge, as well as the experimental validation of such a theoretical proof. Applications to nonlinear oscillations are then presented—including the interesting case of a body moving under dry friction, and the more advanced case of an oscillator in a quartic energy potential—whose time-varying positions were accurately measured with our transducer. Our sensing device can resolve the dynamics of an object attached to it with great accuracy and precision at a cost considerably less than that of a linear neutral density wedge. The technique used to assemble the wedge of acetate strips is described.
Machleidt, R.
2013-06-10
These lectures present an introduction into the theory of nuclear forces. We focus mainly on the modern approach, in which the forces between nucleons emerge from low-energy QCD via chiral effective field theory.
ERIC Educational Resources Information Center
Occupational Outlook Quarterly, 2012
2012-01-01
The labor force is the number of people ages 16 or older who are either working or looking for work. It does not include active-duty military personnel or the institutionalized population, such as prison inmates. Determining the size of the labor force is a way of determining how big the economy can get. The size of the labor force depends on two…
Accurate numerical solutions of conservative nonlinear oscillators
NASA Astrophysics Data System (ADS)
Khan, Najeeb Alam; Nasir Uddin, Khan; Nadeem Alam, Khan
2014-12-01
The objective of this paper is to present an investigation to analyze the vibration of a conservative nonlinear oscillator in the form u" + lambda u + u^(2n-1) + (1 + epsilon^2 u^(4m))^(1/2) = 0 for any arbitrary power of n and m. This method converts the differential equation to sets of algebraic equations and solve numerically. We have presented for three different cases: a higher order Duffing equation, an equation with irrational restoring force and a plasma physics equation. It is also found that the method is valid for any arbitrary order of n and m. Comparisons have been made with the results found in the literature the method gives accurate results.
EXPERIMENTAL BENCHMARKING OF THE MAGNETIZED FRICTION FORCE.
FEDOTOV, A.V.; GALNANDER, B.; LITVINENKO, V.N.; LOFNES, T.; SIDORIN, A.O.; SMIRNOV, A.V.; ZIEMANN, V.
2005-09-18
High-energy electron cooling, presently considered as essential tool for several applications in high-energy and nuclear physics, requires accurate description of the friction force. A series of measurements were performed at CELSIUS with the goal to provide accurate data needed for the benchmarking of theories and simulations. Some results of accurate comparison of experimental data with the friction force formulas are presented.
Experimental Benchmarking of the Magnetized Friction Force
Fedotov, A. V.; Litvinenko, V. N.; Galnander, B.; Lofnes, T.; Ziemann, V.; Sidorin, A. O.; Smirnov, A. V.
2006-03-20
High-energy electron cooling, presently considered as essential tool for several applications in high-energy and nuclear physics, requires accurate description of the friction force. A series of measurements were performed at CELSIUS with the goal to provide accurate data needed for the benchmarking of theories and simulations. Some results of accurate comparison of experimental data with the friction force formulas are presented.
The importance of accurate atmospheric modeling
NASA Astrophysics Data System (ADS)
Payne, Dylan; Schroeder, John; Liang, Pang
2014-11-01
This paper will focus on the effect of atmospheric conditions on EO sensor performance using computer models. We have shown the importance of accurately modeling atmospheric effects for predicting the performance of an EO sensor. A simple example will demonstrated how real conditions for several sites in China will significantly impact on image correction, hyperspectral imaging, and remote sensing. The current state-of-the-art model for computing atmospheric transmission and radiance is, MODTRAN® 5, developed by the US Air Force Research Laboratory and Spectral Science, Inc. Research by the US Air Force, Navy and Army resulted in the public release of LOWTRAN 2 in the early 1970's. Subsequent releases of LOWTRAN and MODTRAN® have continued until the present. Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to the Manage Active Submissions page at http://spie.org/submissions/tasks.aspx and approve or disapprove this submission. Your manuscript will not be published without this approval. Please contact author_help@spie.org with any questions or concerns. The paper will demonstrate the importance of using validated models and local measured meteorological, atmospheric and aerosol conditions to accurately simulate the atmospheric transmission and radiance. Frequently default conditions are used which can produce errors of as much as 75% in these values. This can have significant impact on remote sensing applications.
Anharmonic force field, vibrational energies, and barrier to inversion of SiH{sub 3}{sup -}
Aarset, Kirsten; Csaszar, Attila G.; Sibert, Edwin L. III; Allen, Wesley D.; Schaefer, Henry F. III; Klopper, Wim; Theoretical Chemistry Group, Debye Institute, Utrecht University, Padualaan 14, NL-3584 CH Utrecht, The Netherlands ; Noga, Jozef
2000-03-01
The full quartic force field of the ground electronic state of the silyl anion (SiH{sub 3}{sup -}) has been determined at the CCSD(T)-R12 level employing a [Si/H]=[16s11p6d5f/7s5p4d] basis set. The vibrational energy levels, using the quartic force field as a representation of the potential energy hypersurface around equilibrium, have been determined by vibrational perturbation theory carried out to second, fourth, and sixth order. The undetected vibrational fundamental for the umbrella mode, {nu}{sub 2}, is predicted to be 844 cm-1. High-quality ab initio quantum chemical methods, including higher-order coupled cluster (CC) and many-body perturbation (MP) theory with basis sets ranging from [Si/H] [5s4p2d/3s2p] to [8s7p6d5f4g3h/7s6p5d4f3g] have been employed to obtain the best possible value for the inversion barrier of the silyl anion. The rarely quantified effects of one- and two-particle relativistic terms, core correlation, and the diagonal Born-Oppenheimer correction (DBOC) have been included in the determination of the barrier for this model system. The final electronic (vibrationless) extrapolated barrier height of this study is 8351{+-}100 cm{sup -1}. (c) 2000 American Institute of Physics.
High accurate interpolation of NURBS tool path for CNC machine tools
NASA Astrophysics Data System (ADS)
Liu, Qiang; Liu, Huan; Yuan, Songmei
2016-06-01
Feedrate fluctuation caused by approximation errors of interpolation methods has great effects on machining quality in NURBS interpolation, but few methods can efficiently eliminate or reduce it to a satisfying level without sacrificing the computing efficiency at present. In order to solve this problem, a high accurate interpolation method for NURBS tool path is proposed. The proposed method can efficiently reduce the feedrate fluctuation by forming a quartic equation with respect to the curve parameter increment, which can be efficiently solved by analytic methods in real-time. Theoretically, the proposed method can totally eliminate the feedrate fluctuation for any 2nd degree NURBS curves and can interpolate 3rd degree NURBS curves with minimal feedrate fluctuation. Moreover, a smooth feedrate planning algorithm is also proposed to generate smooth tool motion with considering multiple constraints and scheduling errors by an efficient planning strategy. Experiments are conducted to verify the feasibility and applicability of the proposed method. This research presents a novel NURBS interpolation method with not only high accuracy but also satisfying computing efficiency.
Accurate rest-frequencies of ketenimine (CH2CNH) at submillimetre wavelength
NASA Astrophysics Data System (ADS)
Degli Esposti, C.; Dore, L.; Bizzocchi, L.
2014-05-01
Context. Imine compounds are thought to have a role in the interstellar formation of complex organic species, including pre-biotic molecules. Ketenimine (CH2CNH) is one of the four imines discovered in space. It was identified in Sgr B2(N-LMH) through the detection of three rotational lines in absorption. Aims: We present an extensive laboratory study of the ground-state rotational spectrum of CH2CNH at submillimetre wavelengths, aimed at obtaining accurate rest-frequencies for radio-astronomical searches. Methods: The investigation was carried out using a source-modulation microwave spectrometer equipped with a cell that is coupled to a pyrolysis apparatus working at 1000°. The spectrum was recorded in the frequency range 80-620 GHz with the detection of 150 transitions. Results: The newly measured transition frequencies were analysed with previously available microwave and far-infrared data, yielding accurate rotational constants of CH2CNH, the complete sets of quartic and sextic centrifugal distortion constants, and three octic constants. Several transitions exhibit a hyperfine structure due to the quadrupole and spin-rotation couplings of the 14N nucleus, which were accounted for in the analysis. Conclusions: The determined spectroscopic constants allowed for the computation of a list of highly accurate rest-frequencies for astrophysical purposes in the submillimetre and THz region with 1σ uncertainties that are lower than 0.1 km s-1 in radial equivalent velocity. Full Tables 1 and 3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/565/A66
ERIC Educational Resources Information Center
Occupational Outlook Quarterly, 2010
2010-01-01
The labor force is the number of people aged 16 or older who are either working or looking for work. It does not include active-duty military personnel or institutionalized people, such as prison inmates. Quantifying this total supply of labor is a way of determining how big the economy can get. Labor force participation rates vary significantly…
NASA Astrophysics Data System (ADS)
Kotas, Ronald R.
2002-04-01
There is only one entity that can extend force and couple through space; and it should be apparent that Electromagnetism is that entity. In the cases of the nuclear strong force and the nuclear weak force, this is the same fundamental Electromagnetism manifesting itself in two different ways in the nucleus. It remains the same basic Electromagnetism. On the other hand, General Relativity fails to produce force at a distance, fails the Cavendish experiment, and does not allow an apple to fall to the ground. The result shows there is only Electromagnetism that functions through physical nature providing gravity, actions in the nucleus, as well as all other physical actions universally, including Gravity and Gravitation. There are many direct proofs of this, the same proofs as in NUCLEAR QUANTUM GRAVITATION. In contrast, General Relativity plainly relies on fallacy abstract and incoherent proofs; proofs which have now been mostly disproved. In the past it was deemed necessary by some to have an "ether" to propagate Electromagnetic waves. The fallacy concept of time space needs "space distortions" in order to cause gravity. However, Electromagnetic gravity does not have this problem. Clearly there is only ONE FORCE that causes Gravity, Electromagnetism, the Nuclear Strong Force, and the Nuclear Weak Force, and that ONE FORCE is Electromagnetism.
Xie Hui; Vitard, Julien; Haliyo, Sinan; Regnier, Stephane
2008-03-15
We present here a method to calibrate the lateral force in the atomic force microscope. This method makes use of an accurately calibrated force sensor composed of a tipless piezoresistive cantilever and corresponding signal amplifying and processing electronics. Two ways of force loading with different loading points were compared by scanning the top and side edges of the piezoresistive cantilever. Conversion factors between the lateral force and photodiode signal using three types of atomic force microscope cantilevers with rectangular geometries (normal spring constants from 0.092 to 1.24 N/m and lateral stiffness from 10.34 to 101.06 N/m) were measured in experiments using the proposed method. When used properly, this method calibrates the conversion factors that are accurate to {+-}12.4% or better. This standard has less error than the commonly used method based on the cantilever's beam mechanics. Methods such of this allow accurate and direct conversion between lateral forces and photodiode signals without any knowledge of the cantilevers and the laser measuring system.
Grahn, Allen R.
1993-01-01
A force sensor and related method for determining force components. The force sensor includes a deformable medium having a contact surface against which a force can be applied, a signal generator for generating signals that travel through the deformable medium to the contact surface, a signal receptor for receiving the signal reflected from the contact surface, a generation controller, a reception controller, and a force determination apparatus. The signal generator has one or more signal generation regions for generating the signals. The generation controller selects and activates the signal generation regions. The signal receptor has one or more signal reception regions for receiving signals and for generating detections signals in response thereto. The reception controller selects signal reception regions and detects the detection signals. The force determination apparatus measures signal transit time by timing activation and detection and, optionally, determines force components for selected cross-field intersections. The timer which times by activation and detection can be any means for measuring signal transit time. A cross-field intersection is defined by the overlap of a signal generation region and a signal reception region.
Grahn, A.R.
1993-05-11
A force sensor and related method for determining force components is described. The force sensor includes a deformable medium having a contact surface against which a force can be applied, a signal generator for generating signals that travel through the deformable medium to the contact surface, a signal receptor for receiving the signal reflected from the contact surface, a generation controller, a reception controller, and a force determination apparatus. The signal generator has one or more signal generation regions for generating the signals. The generation controller selects and activates the signal generation regions. The signal receptor has one or more signal reception regions for receiving signals and for generating detections signals in response thereto. The reception controller selects signal reception regions and detects the detection signals. The force determination apparatus measures signal transit time by timing activation and detection and, optionally, determines force components for selected cross-field intersections. The timer which times by activation and detection can be any means for measuring signal transit time. A cross-field intersection is defined by the overlap of a signal generation region and a signal reception region.
NASA Astrophysics Data System (ADS)
Chen, Guang-Ping; Chen, Si-Lin; Xie, Zheng-Wei; Zhang, Xiao-Fei; Zhang, Shou-Gang
2016-07-01
We consider the ground-state properties of a rotating spin-orbit-coupled Bose—Einstein condensate under extreme elongation in a harmonic plus quartic potential. The effects of spin-orbit coupling and rotation on the ground-state vortex structures are investigated. In the absence of spin-orbit coupling, new nucleated vortices gradually form vortex lines and annular vortex structures with the increase of the rotation frequency. In the presence of spin-orbit coupling, part of the vortices arrange in a line and form a stable vortex chain, and the remanent vortices coexist in pairs aside such vortex chain. More specially, the remanent vortices of each component repel each other and form vortex pair for isotropic spin-orbit coupling, while attract each other and locate in the same positions for anisotropic spin-orbit coupling. Supported by the National Natural Science Fund for National Major Scientific Research Equipment and Equipment Special Fund under Grant No. 61025023, the NMFSEID under Grant No. 61127901, the Key Project Fund of the CAS “Light of West China” Program under Grant No. 2012ZD02, the Youth Innovation Promotion Association of CAS under Grant No. 2015334, and the Sichuan Province Education Department key Natural Science Fund under Grant Nos. 13ZA0149 and 16ZA0355
COOLING FORCE MEASUREMENTS IN CELSIUS.
GALNANDER, B.; FEDOTOV, A.V.; LITVINENKO, V.N.; ET AL.
2005-09-18
The design of future high energy coolers relies heavily on extending the results of cooling force measurements into new regimes by using simulation codes. In order to carefully benchmark these codes we have accurately measured the longitudinal friction force in CELSIUS by recording the phase shift between the beam and the RF voltage while varying the RF frequency. Moreover, parameter dependencies on the electron current, solenoid magnetic field and magnetic field alignment were carried out.
Cooling Force Measurements at CELSIUS
Ga ring lnander, B.; Lofnes, T.; Ziemann, V.; Fedotov, A. V.; Litvinenko, V. N.; Sidorin, A. O.; Smirnov, A. V.
2006-03-20
The design of future high energy coolers relies heavily on extending the results of cooling force measurements into new regimes by using simulation codes. In order to carefully benchmark these codes we have accurately measured the longitudinal friction force in CELSIUS by recording the phase shift between the beam and the RF voltage while varying the RF frequency. Moreover, parameter dependencies on the electron current, solenoid magnetic field and magnetic field alignment were carried out.
Dielectrophoresis force of colloidal nanoparticles
NASA Astrophysics Data System (ADS)
Huang, Hao; Ou-Yang, Daniel
Dielectrophoresis (DEP) is the motion of a polarizable colloidal particle in a nonuniform electric field. The magnitude of the DEP force is known to be proportional to the gradient of E2. The DEP force also depends on the relative polarizability of the particle to that of the surrounding medium. Due to its ease of use, DEP has been proposed for a variety of applications to manipulate colloidal particles in a microfluidic setting. However, accurate measurements of the DEP force on colloidal nanoparticles are lacking. A new method is proposed to measure accurately the DEP potential force of colloidal nanoparticles by using confocal fluorescence imaging to determine the density distributions of dilute colloidal nanoparticle in a DEP potential force field. The DEP potential field can be calculated from the particle density distributions since the spatial distribution of the particle number density follows the Boltzmann distribution of the DEP potential energy. The validity of the measured DEP force is tested by examining the force as a function of the E field strength and particle size. The classic MaxwellWagnerO'Konski is found to be inadequate to fully describe the frequency dependence of the DEP force. NSF 0928299, Emulsion Polymer Institute, Department of Physics of Lehigh University.
Predict amine solution properties accurately
Cheng, S.; Meisen, A.; Chakma, A.
1996-02-01
Improved process design begins with using accurate physical property data. Especially in the preliminary design stage, physical property data such as density viscosity, thermal conductivity and specific heat can affect the overall performance of absorbers, heat exchangers, reboilers and pump. These properties can also influence temperature profiles in heat transfer equipment and thus control or affect the rate of amine breakdown. Aqueous-amine solution physical property data are available in graphical form. However, it is not convenient to use with computer-based calculations. Developed equations allow improved correlations of derived physical property estimates with published data. Expressions are given which can be used to estimate physical properties of methyldiethanolamine (MDEA), monoethanolamine (MEA) and diglycolamine (DGA) solutions.
Accurate stress resultants equations for laminated composite deep thick shells
Qatu, M.S.
1995-11-01
This paper derives accurate equations for the normal and shear force as well as bending and twisting moment resultants for laminated composite deep, thick shells. The stress resultant equations for laminated composite thick shells are shown to be different from those of plates. This is due to the fact the stresses over the thickness of the shell have to be integrated on a trapezoidal-like shell element to obtain the stress resultants. Numerical results are obtained and showed that accurate stress resultants are needed for laminated composite deep thick shells, especially if the curvature is not spherical.
Accurate rotational rest-frequencies of CH2NH at submillimetre wavelengths
NASA Astrophysics Data System (ADS)
Dore, L.; Bizzocchi, L.; Degli Esposti, C.
2012-08-01
Context. Methanimine (CH2NH) has been detected in different astronomical sources, both galactic (as in several "hot cores", the circumstellar enevolope IRC+10216, and the L183 pre-stellar core) and extragalactic, and is considered a pre-biotic interstellar molecule. Its ground-state rotational spectrum has been studied in the laboratory up to 172 GHz, well below the spectral ranges covered by Herschel/HIFI and the ALMA bands 9 and 10. Aims: In this laboratory study, we extend into the submillimetre-wave region the detection of the rotational spectrum of CH2NH in its vibrational ground state. Methods: The investigation was carried out using a source-modulation microwave spectrometer equipped with a cell coupled to a pyrolysis apparatus working at 1150 °C. The spectrum was recorded in the frequency range 329-629 GHz, with the detection of 58 transitions. Results: The newly measured transition frequencies, along with those available from previous microwave studies, allow us to determine fairly accurate rotational constants of CH2NH and the complete sets of quartic and sextic centrifugal distortion constants, in addition to two octic constants. Several transitions have an hyperfine structure due to the 14N nucleus, which was accounted for in the analysis. Conclusions: The determined spectroscopic constants make it possible to build a list of very accurate rest-frequencies for astrophysical purposes in the THz region with 1σ uncertainties lower than 0.01 km s-1 in radial equivalent velocity. Table 1 is only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/544/A19
NASA Astrophysics Data System (ADS)
Han, Yongquan
2015-03-01
To study on vacuum force, we must clear what is vacuum, vacuum is a space do not have any air and also ray. There is not exist an absolute the vacuum of space. The vacuum of space is relative, so that the vacuum force is relative. There is a certain that vacuum vacuum space exists. In fact, the vacuum space is relative, if the two spaces compared to the existence of relative vacuum, there must exist a vacuum force, and the direction of the vacuum force point to the vacuum region. Any object rotates and radiates. Rotate bend radiate- centripetal, gravity produced, relative gravity; non gravity is the vacuum force. Gravity is centripetal, is a trend that the objects who attracted wants to Centripetal, or have been do Centripetal movement. Any object moves, so gravity makes the object curve movement, that is to say, the radiation range curve movement must be in the gravitational objects, gravity must be existed in non vacuum region, and make the object who is in the region of do curve movement (for example: The earth moves around the sun), or final attracted in the form gravitational objects, and keep relatively static with attract object. (for example: objects on the earth moves but can't reach the first cosmic speed).
Obata, Satoshi; Kinoshita, Hiroshi
2012-06-01
Force generated between the left mandible of violinists and the chinrest of the violin was examined using a force-sensing chinrest developed in this study. A strain-gauge force sensor was built, and it was fixed between the violin's top plate and a chin cup. Fifteen professional/amateur violinists held the violin statically, played musical scales with different sound properties and sounding techniques, as well as an excerpt from a Max Bruch concerto. Peak and mean forces were evaluated for each task. In a separate experiment, lateral movement of the lower teeth due to different levels of voluntary chin force exertion was measured. Static holding forces observed were 15 and 22 N with and without the help of the left hand, respectively. Peak force increased from 16 N at soft dynamics to 20 N at strong dynamics during scales. The force further increased to 29 N with the use of vibrato technique and 35 N during shifts. Tempo and hand position did not affect the force. Playing a Bruch concerto induced a mean peak force of 52 N, ranging from 31 to 82 N among the violinists. The developed force-sensing chinrest could accurately record the generated chin force. Typical chin force to stabilize the violin during ordinary musical performance was less than 30 N, but it could momentarily exceed 50 N when technically demanding musical pieces were performed. The lateral shift of the mandible was fairly small (<0.4 mm) even with high chin-force exertion, possibly due to clenching of the molars. PMID:21952980
Accurate ab Initio Spin Densities
2012-01-01
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921
Accurate Prediction of Docked Protein Structure Similarity.
Akbal-Delibas, Bahar; Pomplun, Marc; Haspel, Nurit
2015-09-01
One of the major challenges for protein-protein docking methods is to accurately discriminate nativelike structures. The protein docking community agrees on the existence of a relationship between various favorable intermolecular interactions (e.g. Van der Waals, electrostatic, desolvation forces, etc.) and the similarity of a conformation to its native structure. Different docking algorithms often formulate this relationship as a weighted sum of selected terms and calibrate their weights against specific training data to evaluate and rank candidate structures. However, the exact form of this relationship is unknown and the accuracy of such methods is impaired by the pervasiveness of false positives. Unlike the conventional scoring functions, we propose a novel machine learning approach that not only ranks the candidate structures relative to each other but also indicates how similar each candidate is to the native conformation. We trained the AccuRMSD neural network with an extensive dataset using the back-propagation learning algorithm. Our method achieved predicting RMSDs of unbound docked complexes with 0.4Å error margin. PMID:26335807
Multigrid time-accurate integration of Navier-Stokes equations
NASA Technical Reports Server (NTRS)
Arnone, Andrea; Liou, Meng-Sing; Povinelli, Louis A.
1993-01-01
Efficient acceleration techniques typical of explicit steady-state solvers are extended to time-accurate calculations. Stability restrictions are greatly reduced by means of a fully implicit time discretization. A four-stage Runge-Kutta scheme with local time stepping, residual smoothing, and multigridding is used instead of traditional time-expensive factorizations. Some applications to natural and forced unsteady viscous flows show the capability of the procedure.
Puzzarini, Cristina; Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo
2014-04-20
In an effort to provide an accurate spectroscopic characterization of oxirane, state-of-the-art computational methods and approaches have been employed to determine highly accurate fundamental vibrational frequencies and rotational parameters. Available experimental data were used to assess the reliability of our computations, and an accuracy on average of 10 cm{sup –1} for fundamental transitions as well as overtones and combination bands has been pointed out. Moving to rotational spectroscopy, relative discrepancies of 0.1%, 2%-3%, and 3%-4% were observed for rotational, quartic, and sextic centrifugal-distortion constants, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for identification of oxirane in Titan's atmosphere and the assignment of unidentified infrared bands. Since oxirane was already observed in the interstellar medium and some astronomical objects are characterized by very high D/H ratios, we also considered the accurate determination of the spectroscopic parameters for the mono-deuterated species, oxirane-d1. For the latter, an empirical scaling procedure allowed us to improve our computed data and to provide predictions for rotational transitions with a relative accuracy of about 0.02% (i.e., an uncertainty of about 40 MHz for a transition lying at 200 GHz).
Puzzarini, Cristina; Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo
2015-01-01
In an effort to provide an accurate spectroscopic characterization of oxirane, state-of-the-art computational methods and approaches have been employed to determine highly accurate fundamental vibrational frequencies and rotational parameters. Available experimental data were used to assess the reliability of our computations, and an accuracy on average of 10 cm−1 for fundamental transitions as well as overtones and combination bands has been pointed out. Moving to rotational spectroscopy, relative discrepancies of 0.1%, 2%–3%, and 3%–4% were observed for rotational, quartic, and sextic centrifugal-distortion constants, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for identification of oxirane in Titan’s atmosphere and the assignment of unidentified infrared bands. Since oxirane was already observed in the interstellar medium and some astronomical objects are characterized by very high D/H ratios, we also considered the accurate determination of the spectroscopic parameters for the mono-deuterated species, oxirane-d1. For the latter, an empirical scaling procedure allowed us to improve our computed data and to provide predictions for rotational transitions with a relative accuracy of about 0.02% (i.e., an uncertainty of about 40 MHz for a transition lying at 200 GHz). PMID:26543240
38 CFR 4.46 - Accurate measurement.
Code of Federal Regulations, 2013 CFR
2013-07-01
... 38 Pensions, Bonuses, and Veterans' Relief 1 2013-07-01 2013-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...
38 CFR 4.46 - Accurate measurement.
Code of Federal Regulations, 2010 CFR
2010-07-01
... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...
38 CFR 4.46 - Accurate measurement.
Code of Federal Regulations, 2011 CFR
2011-07-01
... 38 Pensions, Bonuses, and Veterans' Relief 1 2011-07-01 2011-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...
38 CFR 4.46 - Accurate measurement.
Code of Federal Regulations, 2014 CFR
2014-07-01
... 38 Pensions, Bonuses, and Veterans' Relief 1 2014-07-01 2014-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...
38 CFR 4.46 - Accurate measurement.
Code of Federal Regulations, 2012 CFR
2012-07-01
... 38 Pensions, Bonuses, and Veterans' Relief 1 2012-07-01 2012-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...
Force reconstruction from tapping mode force microscopy experiments
NASA Astrophysics Data System (ADS)
Payam, Amir F.; Martin-Jimenez, Daniel; Garcia, Ricardo
2015-05-01
Fast, accurate, and robust nanomechanical measurements are intensely studied in materials science, applied physics, and molecular biology. Amplitude modulation force microscopy (tapping mode) is the most established nanoscale characterization technique of surfaces for air and liquid environments. However, its quantitative capabilities lag behind its high spatial resolution and robustness. We develop a general method to transform the observables into quantitative force measurements. The force reconstruction algorithm has been deduced on the assumption that the observables (amplitude and phase shift) are slowly varying functions of the tip-surface separation. The accuracy and applicability of the method is validated by numerical simulations and experiments. The method is valid for liquid and air environments, small and large free amplitudes, compliant and rigid materials, and conservative and non-conservative forces.
Aad, G; Abbott, B; Abdallah, J; Abdel Khalek, S; Abdinov, O; Aben, R; Abi, B; Abolins, M; AbouZeid, O S; Abramowicz, H; Abreu, H; Abreu, R; Abulaiti, Y; Acharya, B S; Adamczyk, L; Adams, D L; Adelman, J; Adomeit, S; Adye, T; Agatonovic-Jovin, T; Aguilar-Saavedra, J A; Agustoni, M; Ahlen, S P; Ahmadov, F; Aielli, G; Akerstedt, H; Åkesson, T P A; Akimoto, G; Akimov, A V; Alberghi, G L; Albert, J; Albrand, S; Alconada Verzini, M J; Aleksa, M; Aleksandrov, I N; Alexa, C; Alexander, G; Alexandre, G; Alexopoulos, T; Alhroob, M; Alimonti, G; Alio, L; Alison, J; Allbrooke, B M M; Allison, L J; Allport, P P; Aloisio, A; Alonso, A; Alonso, F; Alpigiani, C; Altheimer, A; Alvarez Gonzalez, B; Alviggi, M G; Amako, K; Amaral Coutinho, Y; Amelung, C; Amidei, D; Amor Dos Santos, S P; Amorim, A; Amoroso, S; Amram, N; Amundsen, G; Anastopoulos, C; Ancu, L S; Andari, N; Andeen, T; Anders, C F; Anders, G; Anderson, K J; Andreazza, A; Andrei, V; Anduaga, X S; Angelidakis, S; Angelozzi, I; Anger, P; Angerami, A; Anghinolfi, F; Anisenkov, A V; Anjos, N; Annovi, A; Antonelli, M; Antonov, A; Antos, J; Anulli, F; Aoki, M; Aperio Bella, L; Arabidze, G; Arai, Y; Araque, J P; Arce, A T H; Arduh, F A; Arguin, J-F; Argyropoulos, S; Arik, M; Armbruster, A J; Arnaez, O; Arnal, V; Arnold, H; Arratia, M; Arslan, O; Artamonov, A; Artoni, G; Asai, S; Asbah, N; Ashkenazi, A; Åsman, B; Asquith, L; Assamagan, K; Astalos, R; Atkinson, M; Atlay, N B; Auerbach, B; Augsten, K; Aurousseau, M; Avolio, G; Axen, B; Ayoub, M K; Azuelos, G; Baak, M A; Baas, A E; Bacci, C; Bachacou, H; Bachas, K; Backes, M; Backhaus, M; Bagiacchi, P; Bagnaia, P; Bai, Y; Bain, T; Baines, J T; Baker, O K; Balek, P; Balestri, T; Balli, F; Banas, E; Banerjee, Sw; Bannoura, A A E; Bansil, H S; Barak, L; Baranov, S P; Barberio, E L; Barberis, D; Barbero, M; Barillari, T; Barisonzi, M; Barklow, T; Barlow, N; Barnes, S L; Barnett, B M; Barnett, R M; Barnovska, Z; Baroncelli, A; Barone, G; Barr, A J; Barreiro, F; Barreiro Guimarães da Costa, J; Bartoldus, R; Barton, A E; Bartos, P; Bassalat, A; Basye, A; Bates, R L; Batista, S J; Batley, J R; Battaglia, M; Bauce, M; Bauer, F; Bawa, H S; Beacham, J B; Beattie, M D; Beau, T; Beauchemin, P H; Beccherle, R; Bechtle, P; Beck, H P; Becker, K; Becker, S; Beckingham, M; Becot, C; Beddall, A J; Beddall, A; Bednyakov, V A; Bee, C P; Beemster, L J; Beermann, T A; Begel, M; Behr, K; Belanger-Champagne, C; Bell, P J; Bell, W H; Bella, G; Bellagamba, L; Bellerive, A; Bellomo, M; Belotskiy, K; Beltramello, O; Benary, O; Benchekroun, D; Bender, M; Bendtz, K; Benekos, N; Benhammou, Y; Benhar Noccioli, E; Benitez Garcia, J A; Benjamin, D P; Bensinger, J R; Bentvelsen, S; Beresford, L; Beretta, M; Berge, D; Bergeaas Kuutmann, E; Berger, N; Berghaus, F; Beringer, J; Bernard, C; Bernard, N R; Bernius, C; Bernlochner, F U; Berry, T; Berta, P; Bertella, C; Bertoli, G; Bertolucci, F; Bertsche, C; Bertsche, D; Besana, M I; Besjes, G J; Bessidskaia Bylund, O; Bessner, M; Besson, N; Betancourt, C; Bethke, S; Bevan, A J; Bhimji, W; Bianchi, R M; Bianchini, L; Bianco, M; Biebel, O; Bieniek, S P; Biglietti, M; Bilbao De Mendizabal, J; Bilokon, H; Bindi, M; Binet, S; Bingul, A; Bini, C; Black, C W; Black, J E; Black, K M; Blackburn, D; Blair, R E; Blanchard, J-B; Blanco, J E; Blazek, T; Bloch, I; Blocker, C; Blum, W; Blumenschein, U; Bobbink, G J; Bobrovnikov, V S; Bocchetta, S S; Bocci, A; Bock, C; Boehler, M; Bogaerts, J A; Bogdanchikov, A G; Bohm, C; Boisvert, V; Bold, T; Boldea, V; Boldyrev, A S; Bomben, M; Bona, M; Boonekamp, M; Borisov, A; Borissov, G; Borroni, S; Bortfeldt, J; Bortolotto, V; Bos, K; Boscherini, D; Bosman, M; Boudreau, J; Bouffard, J; Bouhova-Thacker, E V; Boumediene, D; Bourdarios, C; Bousson, N; Boutouil, S; Boveia, A; Boyd, J; Boyko, I R; Bozic, I; Bracinik, J; Brandt, A; Brandt, G; Brandt, O; Bratzler, U; Brau, B; Brau, J E; Braun, H M; Brazzale, S F; Brendlinger, K; Brennan, A J; Brenner, L; Brenner, R; Bressler, S; Bristow, K; Bristow, T M; Britton, D; Britzger, D; Brochu, F M; Brock, I; Brock, R; Bronner, J; Brooijmans, G; Brooks, T; Brooks, W K; Brosamer, J; Brost, E; Brown, J; Bruckman de Renstrom, P A; Bruncko, D; Bruneliere, R; Bruni, A; Bruni, G; Bruschi, M; Bryngemark, L; Buanes, T; Buat, Q; Bucci, F; Buchholz, P; Buckley, A G; Buda, S I; Budagov, I A; Buehrer, F; Bugge, L; Bugge, M K; Bulekov, O; Burckhart, H; Burdin, S; Burghgrave, B; Burke, S; Burmeister, I; Busato, E; Büscher, D; Büscher, V; Bussey, P; Buszello, C P; Butler, J M; Butt, A I; Buttar, C M; Butterworth, J M; Butti, P; Buttinger, W; Buzatu, A; Cabrera Urbán, S; Caforio, D; Cakir, O; Calafiura, P; Calandri, A; Calderini, G; Calfayan, P; Caloba, L P; Calvet, D; Calvet, S; Camacho Toro, R; Camarda, S; Cameron, D; Caminada, L M; Caminal Armadans, R; Campana, S; Campanelli, M; Campoverde, A; Canale, V
2015-07-17
This Letter reports evidence of triple gauge boson production pp→W(ℓν)γγ+X, which is accessible for the first time with the 8 TeV LHC data set. The fiducial cross section for this process is measured in a data sample corresponding to an integrated luminosity of 20.3 fb^{-1}, collected by the ATLAS detector in 2012. Events are selected using the W boson decay to eν or μν as well as requiring two isolated photons. The measured cross section is used to set limits on anomalous quartic gauge couplings in the high diphoton mass region. PMID:26230784
Leite, Fabio L.; Bueno, Carolina C.; Da Róz, Alessandra L.; Ziemath, Ervino C.; Oliveira, Osvaldo N.
2012-01-01
The increasing importance of studies on soft matter and their impact on new technologies, including those associated with nanotechnology, has brought intermolecular and surface forces to the forefront of physics and materials science, for these are the prevailing forces in micro and nanosystems. With experimental methods such as the atomic force spectroscopy (AFS), it is now possible to measure these forces accurately, in addition to providing information on local material properties such as elasticity, hardness and adhesion. This review provides the theoretical and experimental background of AFS, adhesion forces, intermolecular interactions and surface forces in air, vacuum and in solution. PMID:23202925
NASA Astrophysics Data System (ADS)
Burton, Tristan; Squires, Kyle
2005-11-01
Fully resolved simulations of particle-laden turbulent flows are computationally expensive even with a single particle. Therefore, simulations of flows with realistic numbers of particles typically treat the disperse phase as point-particles and models are used to account for the interaction between the phases. The particle trajectories are determined using a Lagrangian particle equation of motion that accounts for the fluid forces. The effect of the particulate phase on the fluid is included using point-force momentum coupling, where the opposite of the force applied to each particle by the fluid is distributed back to fluid grid points in a local region. In this work, we perform direct numerical simulation (DNS) of a particle moving at a prescribed constant or time-dependent velocity through a stationary fluid, and use the resulting force history in a corresponding point-force simulation to study point-force energy coupling. The energy input from the moving particle and the fluid dissipation in the DNS are compared to corresponding quantities in the unresolved calculation. A range of particle Reynolds numbers and ratios of the particle diameter to the unresolved grid spacing are considered to determine the conditions under which point-force momentum coupling provides accurate energy coupling.
Lan, Tian; Li, Chen W.; Hellman, O.; Kim, D. S.; Muñoz, Jorge A.; Smith, Hillary; Abernathy, Douglas L.; Fultz, B.
2015-08-11
Although the rutile structure of TiO_{2} is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000 K. In this paper, inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO_{2} from 300 to 1373 K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic to quartic, stabilizing the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of 3d electrons of Ti and 2p electrons of O atoms. Finally, with thermal expansion, the energy variation in this “phonon-tracked hybridization” flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.
Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Agnew, J. P.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Askew, A.; et al
2013-07-29
We present a search for anomalous components of the quartic gauge boson coupling WWγγ in events with an electron, a positron and missing transverse energy. The analyzed data correspond to 9.7 fb⁻¹ of integrated luminosity collected by the D0 detector in pp̄ collisions at s√=1.96 TeV. The presence of anomalous quartic gauge couplings would manifest itself as an excess of boosted WW events. No such excess is found in the data, and we set the most stringent limits to date on the anomalous coupling parameters aW0 and aWC. When a form factor with Λcutoff=0.5 TeV is used, the observed uppermore » limits at 95% C.L. are |aW0/Λ²|<0.0025 GeV⁻² and |aWC/Λ²|<0.0092 GeV⁻².« less
Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Agnew, J. P.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Askew, A.; Atkins, S.; Augsten, K.; Avila, C.; Badaud, F.; Bagby, L.; Baldin, B.; Bandurin, D. V.; Banerjee, S.; Barberis, E.; Baringer, P.; Bartlett, J. F.; Bassler, U.; Bazterra, V.; Bean, A.; Begalli, M.; Bellantoni, L.; Beri, S. B.; Bernardi, G.; Bernhard, R.; Bertram, I.; Besançon, M.; Beuselinck, R.; Bhat, P. C.; Bhatia, S.; Bhatnagar, V.; Blazey, G.; Blessing, S.; Bloom, K.; Boehnlein, A.; Boline, D.; Boos, E. E.; Borissov, G.; Brandt, A.; Brandt, O.; Brock, R.; Bross, A.; Brown, D.; Bu, X. B.; Buehler, M.; Buescher, V.; Bunichev, V.; Burdin, S.; Buszello, C. P.; Camacho-Pérez, E.; Casey, B. C. K.; Castilla-Valdez, H.; Caughron, S.; Chakrabarti, S.; Chan, K. M.; Chandra, A.; Chapon, E.; Chen, G.; Cho, S. W.; Choi, S.; Choudhary, B.; Cihangir, S.; Claes, D.; Clutter, J.; Cooke, M.; Cooper, W. E.; Corcoran, M.; Couderc, F.; Cousinou, M.-C.; Cutts, D.; Das, A.; Davies, G.; de Jong, S. J.; De La Cruz-Burelo, E.; Déliot, F.; Demina, R.; Denisov, D.; Denisov, S. P.; Desai, S.; Deterre, C.; DeVaughan, K.; Diehl, H. T.; Diesburg, M.; Ding, P. F.; Dominguez, A.; Dubey, A.; Dudko, L. V.; Duperrin, A.; Dutt, S.; Eads, M.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Enari, Y.; Evans, H.; Evdokimov, V. N.; Feng, L.; Ferbel, T.; Fiedler, F.; Filthaut, F.; Fisher, W.; Fisk, H. E.; Fortner, M.; Fox, H.; Fuess, S.; Garcia-Bellido, A.; García-González, J. A.; Gavrilov, V.; Geng, W.; Gerber, C. E.; Gershtein, Y.; Ginther, G.; Golovanov, G.; Grannis, P. D.; Greder, S.; Greenlee, H.; Grenier, G.; Gris, Ph.; Grivaz, J.-F.; Grohsjean, A.; Grünendahl, S.; Grünewald, M. W.; Guillemin, T.; Gutierrez, G.; Gutierrez, P.; Haley, J.; Han, L.; Harder, K.; Harel, A.; Hauptman, J. M.; Hays, J.; Head, T.; Hebbeker, T.; Hedin, D.; Hegab, H.; Heinson, A. P.; Heintz, U.; Hensel, C.; Heredia-De La Cruz, I.; Herner, K.; Hesketh, G.; Hildreth, M. D.; Hirosky, R.; Hoang, T.; Hobbs, J. D.; Hoeneisen, B.; Hogan, J.; Hohlfeld, M.; Howley, I.; Hubacek, Z.; Hynek, V.; Iashvili, I.; Ilchenko, Y.; Illingworth, R.; Ito, A. S.; Jabeen, S.; Jaffré, M.; Jayasinghe, A.; Holzbauer, J.; Jeong, M. S.; Jesik, R.; Jiang, P.; Johns, K.; Johnson, E.; Johnson, M.; Jonckheere, A.; Jonsson, P.; Joshi, J.; Jung, A. W.; Juste, A.; Kajfasz, E.; Karmanov, D.; Katsanos, I.; Kehoe, R.; Kermiche, S.; Khalatyan, N.; Khanov, A.; Kharchilava, A.; Kharzheev, Y. N.; Kiselevich, I.; Kohli, J. M.; Kozelov, A. V.; Kraus, J.; Kumar, A.; Kupco, A.; Kurča, T.; Kuzmin, V. A.; Lammers, S.; Lebrun, P.; Lee, H. S.; Lee, S. W.; Lee, W. M.; Lei, X.; Lellouch, J.; Li, D.; Li, H.; Li, L.; Li, Q. Z.; Lim, J. K.; Lincoln, D.; Linnemann, J.; Lipaev, V. V.; Lipton, R.; Liu, H.; Liu, Y.; Lobodenko, A.; Lokajicek, M.; Lopes de Sa, R.; Luna-Garcia, R.; Lyon, A. L.; Maciel, A. K. A.; Madar, R.; Magaña-Villalba, R.; Malik, S.; Malyshev, V. L.; Mansour, J.; Martínez-Ortega, J.; McCarthy, R.; McGivern, C. L.; Meijer, M. M.; Melnitchouk, A.; Menezes, D.; Mercadante, P. G.; Merkin, M.; Meyer, A.; Meyer, J.; Miconi, F.; Mondal, N. K.; Mulhearn, M.; Nagy, E.; Narain, M.; Nayyar, R.; Neal, H. A.; Negret, J. P.; Neustroev, P.; Nguyen, H. T.; Nunnemann, T.; Orduna, J.; Osman, N.; Osta, J.; Pal, A.; Parashar, N.; Parihar, V.; Park, S. K.; Partridge, R.; Parua, N.; Patwa, A.; Penning, B.; Perfilov, M.; Peters, Y.; Petridis, K.; Petrillo, G.; Pétroff, P.; Pleier, M.-A.; Podstavkov, V. M.; Popov, A. V.; Prewitt, M.; Price, D.; Prokopenko, N.; Qian, J.; Quadt, A.; Quinn, B.; Ratoff, P. N.; Razumov, I.; Ripp-Baudot, I.; Rizatdinova, F.; Rominsky, M.; Ross, A.; Royon, C.; Rubinov, P.; Ruchti, R.; Sajot, G.; Sánchez-Hernández, A.; Sanders, M. P.; Santos, A. S.; Savage, G.; Sawyer, L.; Scanlon, T.; Schamberger, R. D.; Scheglov, Y.; Schellman, H.; Schwanenberger, C.; Schwienhorst, R.; Sekaric, J.; Severini, H.; Shabalina, E.; Shary, V.; Shaw, S.; Shchukin, A. A.; Simak, V.; Skubic, P.; Slattery, P.; Smirnov, D.; Snow, G. R.; Snow, J.; Snyder, S.; Söldner-Rembold, S.; Sonnenschein, L.; Soustruznik, K.; Stark, J.; Stoyanova, D. A.; Strauss, M.; Suter, L.; Svoisky, P.; Titov, M.; Tokmenin, V. V.; Tsai, Y.-T.; Tsybychev, D.; Tuchming, B.; Tully, C.; Uvarov, L.; Uvarov, S.; Uzunyan, S.; Van Kooten, R.; van Leeuwen, W. M.; Varelas, N.; Varnes, E. W.; Vasilyev, I. A.; Verkheev, A. Y.; Vertogradov, L. S.; Verzocchi, M.; Vesterinen, M.; Vilanova, D.; Vokac, P.; Wahl, H. D.; Wang, M. H. L. S.; Warchol, J.; Watts, G.; Wayne, M.; Weichert, J.; Welty-Rieger, L.; Williams, M. R. J.; Wilson, G. W.; Wobisch, M.; Wood, D. R.; Wyatt, T. R.; Xie, Y.; Yamada, R.; Yang, S.; Yasuda, T.; Yatsunenko, Y. A.; Ye, W.; Ye, Z.; Yin, H.; Yip, K.; Youn, S. W.; Yu, J. M.; Zennamo, J.; Zhao, T. G.; Zhou, B.; Zhu, J.
2013-07-29
We present a search for anomalous components of the quartic gauge boson coupling WWγγ in events with an electron, a positron and missing transverse energy. The analyzed data correspond to 9.7 fb⁻¹ of integrated luminosity collected by the D0 detector in pp̄ collisions at s√=1.96 TeV. The presence of anomalous quartic gauge couplings would manifest itself as an excess of boosted WW events. No such excess is found in the data, and we set the most stringent limits to date on the anomalous coupling parameters a^{W}_{0} and a^{W}_{C}. When a form factor with Λ_{cutoff}=0.5 TeV is used, the observed upper limits at 95% C.L. are |a^{W}_{0}/Λ²|<0.0025 GeV⁻² and |a^{W}_{C}/Λ²|<0.0092 GeV⁻².
NASA Astrophysics Data System (ADS)
Bock, Charles W.; Trachtman, Mendel; George, Philip
1980-11-01
The harmonic and anharmonic force fields and fundamental vibrational frequencies of cis-cis and cis-trans performic acid are studied ab initio in the 4-31G basis set using geometries fully optimized at this level. The frequencies predicted for the cis-cis conformer are compared with those derived from spectroscopic observations on the most stable form. An extensive comparison is made between the changes in diagonal and off-diagonal quadratic and cubic force constants, and diagonal stretching quartic constants, in going from the chain to the ring structure in performic and formic acid, and features which these changes have in common are seen to support the view that there is a hydrogen bonding type of interaction in trans-formic acid despite its unfavorable geometry.
Accurate nuclear radii and binding energies from a chiral interaction
Ekstrom, Jan A.; Jansen, G. R.; Wendt, Kyle A.; Hagen, Gaute; Papenbrock, Thomas F.; Carlsson, Boris; Forssen, Christian; Hjorth-Jensen, M.; Navratil, Petr; Nazarewicz, Witold
2015-05-01
With the goal of developing predictive ab initio capability for light and medium-mass nuclei, two-nucleon and three-nucleon forces from chiral effective field theory are optimized simultaneously to low-energy nucleon-nucleon scattering data, as well as binding energies and radii of few-nucleon systems and selected isotopes of carbon and oxygen. Coupled-cluster calculations based on this interaction, named NNLOsat, yield accurate binding energies and radii of nuclei up to 40Ca, and are consistent with the empirical saturation point of symmetric nuclear matter. In addition, the low-lying collective Jπ=3- states in 16O and 40Ca are described accurately, while spectra for selected p- and sd-shellmore » nuclei are in reasonable agreement with experiment.« less
Accurate nuclear radii and binding energies from a chiral interaction
Ekstrom, Jan A.; Jansen, G. R.; Wendt, Kyle A.; Hagen, Gaute; Papenbrock, Thomas F.; Carlsson, Boris; Forssen, Christian; Hjorth-Jensen, M.; Navratil, Petr; Nazarewicz, Witold
2015-05-01
With the goal of developing predictive ab initio capability for light and medium-mass nuclei, two-nucleon and three-nucleon forces from chiral effective field theory are optimized simultaneously to low-energy nucleon-nucleon scattering data, as well as binding energies and radii of few-nucleon systems and selected isotopes of carbon and oxygen. Coupled-cluster calculations based on this interaction, named NNLO_{sat}, yield accurate binding energies and radii of nuclei up to ^{40}Ca, and are consistent with the empirical saturation point of symmetric nuclear matter. In addition, the low-lying collective J^{π}=3^{-} states in ^{16}O and ^{40}Ca are described accurately, while spectra for selected p- and sd-shell nuclei are in reasonable agreement with experiment.
A robust and accurate formulation of molecular and colloidal electrostatics.
Sun, Qiang; Klaseboer, Evert; Chan, Derek Y C
2016-08-01
This paper presents a re-formulation of the boundary integral method for the Debye-Hückel model of molecular and colloidal electrostatics that removes the mathematical singularities that have to date been accepted as an intrinsic part of the conventional boundary integral equation method. The essence of the present boundary regularized integral equation formulation consists of subtracting a known solution from the conventional boundary integral method in such a way as to cancel out the singularities associated with the Green's function. This approach better reflects the non-singular physical behavior of the systems on boundaries with the benefits of the following: (i) the surface integrals can be evaluated accurately using quadrature without any need to devise special numerical integration procedures, (ii) being able to use quadratic or spline function surface elements to represent the surface more accurately and the variation of the functions within each element is represented to a consistent level of precision by appropriate interpolation functions, (iii) being able to calculate electric fields, even at boundaries, accurately and directly from the potential without having to solve hypersingular integral equations and this imparts high precision in calculating the Maxwell stress tensor and consequently, intermolecular or colloidal forces, (iv) a reliable way to handle geometric configurations in which different parts of the boundary can be very close together without being affected by numerical instabilities, therefore potentials, fields, and forces between surfaces can be found accurately at surface separations down to near contact, and (v) having the simplicity of a formulation that does not require complex algorithms to handle singularities will result in significant savings in coding effort and in the reduction of opportunities for coding errors. These advantages are illustrated using examples drawn from molecular and colloidal electrostatics. PMID:27497538
A robust and accurate formulation of molecular and colloidal electrostatics
NASA Astrophysics Data System (ADS)
Sun, Qiang; Klaseboer, Evert; Chan, Derek Y. C.
2016-08-01
This paper presents a re-formulation of the boundary integral method for the Debye-Hückel model of molecular and colloidal electrostatics that removes the mathematical singularities that have to date been accepted as an intrinsic part of the conventional boundary integral equation method. The essence of the present boundary regularized integral equation formulation consists of subtracting a known solution from the conventional boundary integral method in such a way as to cancel out the singularities associated with the Green's function. This approach better reflects the non-singular physical behavior of the systems on boundaries with the benefits of the following: (i) the surface integrals can be evaluated accurately using quadrature without any need to devise special numerical integration procedures, (ii) being able to use quadratic or spline function surface elements to represent the surface more accurately and the variation of the functions within each element is represented to a consistent level of precision by appropriate interpolation functions, (iii) being able to calculate electric fields, even at boundaries, accurately and directly from the potential without having to solve hypersingular integral equations and this imparts high precision in calculating the Maxwell stress tensor and consequently, intermolecular or colloidal forces, (iv) a reliable way to handle geometric configurations in which different parts of the boundary can be very close together without being affected by numerical instabilities, therefore potentials, fields, and forces between surfaces can be found accurately at surface separations down to near contact, and (v) having the simplicity of a formulation that does not require complex algorithms to handle singularities will result in significant savings in coding effort and in the reduction of opportunities for coding errors. These advantages are illustrated using examples drawn from molecular and colloidal electrostatics.
Accurate theoretical chemistry with coupled pair models.
Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan
2009-05-19
Quantum chemistry has found its way into the everyday work of many experimental chemists. Calculations can predict the outcome of chemical reactions, afford insight into reaction mechanisms, and be used to interpret structure and bonding in molecules. Thus, contemporary theory offers tremendous opportunities in experimental chemical research. However, even with present-day computers and algorithms, we cannot solve the many particle Schrodinger equation exactly; inevitably some error is introduced in approximating the solutions of this equation. Thus, the accuracy of quantum chemical calculations is of critical importance. The affordable accuracy depends on molecular size and particularly on the total number of atoms: for orientation, ethanol has 9 atoms, aspirin 21 atoms, morphine 40 atoms, sildenafil 63 atoms, paclitaxel 113 atoms, insulin nearly 800 atoms, and quaternary hemoglobin almost 12,000 atoms. Currently, molecules with up to approximately 10 atoms can be very accurately studied by coupled cluster (CC) theory, approximately 100 atoms with second-order Møller-Plesset perturbation theory (MP2), approximately 1000 atoms with density functional theory (DFT), and beyond that number with semiempirical quantum chemistry and force-field methods. The overwhelming majority of present-day calculations in the 100-atom range use DFT. Although these methods have been very successful in quantum chemistry, they do not offer a well-defined hierarchy of calculations that allows one to systematically converge to the correct answer. Recently a number of rather spectacular failures of DFT methods have been found-even for seemingly simple systems such as hydrocarbons, fueling renewed interest in wave function-based methods that incorporate the relevant physics of electron correlation in a more systematic way. Thus, it would be highly desirable to fill the gap between 10 and 100 atoms with highly correlated ab initio methods. We have found that one of the earliest (and now
Towards Accurate Molecular Modeling of Plastic Bonded Explosives
NASA Astrophysics Data System (ADS)
Chantawansri, T. L.; Andzelm, J.; Taylor, D.; Byrd, E.; Rice, B.
2010-03-01
There is substantial interest in identifying the controlling factors that influence the susceptibility of polymer bonded explosives (PBXs) to accidental initiation. Numerous Molecular Dynamics (MD) simulations of PBXs using the COMPASS force field have been reported in recent years, where the validity of the force field in modeling the solid EM fill has been judged solely on its ability to reproduce lattice parameters, which is an insufficient metric. Performance of the COMPASS force field in modeling EMs and the polymeric binder has been assessed by calculating structural, thermal, and mechanical properties, where only fair agreement with experimental data is obtained. We performed MD simulations using the COMPASS force field for the polymer binder hydroxyl-terminated polybutadiene and five EMs: cyclotrimethylenetrinitramine, 1,3,5,7-tetranitro-1,3,5,7-tetra-azacyclo-octane, 2,4,6,8,10,12-hexantirohexaazazisowurzitane, 2,4,6-trinitro-1,3,5-benzenetriamine, and pentaerythritol tetranitate. Predicted EM crystallographic and molecular structural parameters, as well as calculated properties for the binder will be compared with experimental results for different simulation conditions. We also present novel simulation protocols, which improve agreement between experimental and computation results thus leading to the accurate modeling of PBXs.
Chasman, R.R.
1996-12-31
In this contribution, the author mentions some features of pairing forces that are unique to nuclei and cover some areas of major interest in nuclear structure research, that involve pairing. At the level of most nuclear structure studies, nuclei are treated as consisting of two kinds of fermions (protons and neutrons) in a valence space with rather few levels. These features give rise to unique aspects of pairing forces in nuclei: (1) n-p pairing in T = 0 as well as the usual T = 1 pairing that is characteristic of like fermions; (2) a need to correct pairing calculations for the (1/N) effects that can typically be neglected in superconducting solids. An issue of current concern is the nature of the pairing interaction: several recent studies suggest a need for a density dependent form of the pairing interaction. There is a good deal of feedback between the questions of accurate calculations of pairing interactions and the form and magnitude of the pairing interaction. Finally, the authors discuss some many-body wave functions that are a generalization of the BCS wave function form, and apply them to a calculation of energy level spacings in superdeformed rotational bands.
Fast evaluation of polarizable forces.
Wang, Wei; Skeel, Robert D
2005-10-22
Polarizability is considered to be the single most significant development in the next generation of force fields for biomolecular simulations. However, the self-consistent computation of induced atomic dipoles in a polarizable force field is expensive due to the cost of solving a large dense linear system at each step of a simulation. This article introduces methods that reduce the cost of computing the electrostatic energy and force of a polarizable model from about 7.5 times the cost of computing those of a nonpolarizable model to less than twice the cost. This is probably sufficient for the routine use of polarizable forces in biomolecular simulations. The reduction in computing time is achieved by an efficient implementation of the particle-mesh Ewald method, an accurate and robust predictor based on least-squares fitting, and non-stationary iterative methods whose fast convergence is accelerated by a simple preconditioner. Furthermore, with these methods, the self-consistent approach with a larger timestep is shown to be faster than the extended Lagrangian approach. The use of dipole moments from previous timesteps to calculate an accurate initial guess for iterative methods leads to an energy drift, which can be made acceptably small. The use of a zero initial guess does not lead to perceptible energy drift if a reasonably strict convergence criterion for the iteration is imposed. PMID:16268681
Measurement of the electrical and mechanical responses of a force transducer against impact forces
NASA Astrophysics Data System (ADS)
Fujii, Yusaku
2006-08-01
A method for measuring the electrical and mechanical responses of force transducers to impact loads is proposed. The levitation mass method (LMM) is used to generate and measure the reference impact force used. In the LMM, a mass that is levitated using an aerostatic linear bearing (and hence encounters negligible friction) is made to collide with the force transducer under test, and the force acting on the mass is measured using an optical interferometer. The electrical response is evaluated by comparing the output signal of the force transducer with the inertial force of the mass as measured using the optical interferometer. Simultaneously, the mechanical response is evaluated by comparing the displacement of the sensing point of the transducer, which is measured using another optical interferometer, with the inertial force of the mass. To demonstrate the efficiency of the proposed method, the impact responses of a force transducer are accurately determined.
Mill profiler machines soft materials accurately
NASA Technical Reports Server (NTRS)
Rauschl, J. A.
1966-01-01
Mill profiler machines bevels, slots, and grooves in soft materials, such as styrofoam phenolic-filled cores, to any desired thickness. A single operator can accurately control cutting depths in contour or straight line work.
Remote balance weighs accurately amid high radiation
NASA Technical Reports Server (NTRS)
Eggenberger, D. N.; Shuck, A. B.
1969-01-01
Commercial beam-type balance, modified and outfitted with electronic controls and digital readout, can be remotely controlled for use in high radiation environments. This allows accurate weighing of breeder-reactor fuel pieces when they are radioactively hot.
Understanding the Code: keeping accurate records.
Griffith, Richard
2015-10-01
In his continuing series looking at the legal and professional implications of the Nursing and Midwifery Council's revised Code of Conduct, Richard Griffith discusses the elements of accurate record keeping under Standard 10 of the Code. This article considers the importance of accurate record keeping for the safety of patients and protection of district nurses. The legal implications of records are explained along with how district nurses should write records to ensure these legal requirements are met. PMID:26418404
Towards an accurate dissociative potential for water
NASA Astrophysics Data System (ADS)
Akin-Ojo, Omololu
2014-03-01
Most models of water describe the molecule as rigid, i.e., with fixed bond angles and bond lengths, or as flexible in which the bond angles and bond lengths vary but the chemical bonds cannot be broken. In this work we present our progress in the development of a water model which allows for the breaking and formation of chemical bonds. The force field was obtained by fitting ab initio (not DFT) energies, forces, and molecular properties. The ability of the model to predict properties of water at ambient and extreme conditions will be presented. We will also report on the modeling of small clusters of water using the dissociative force field.
Polarization effects in molecular mechanical force fields.
Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei
2009-08-19
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. PMID:21828594
Polarization effects in molecular mechanical force fields
Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei
2014-01-01
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component—polarization energy—and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. PMID:21828594
Subcooled forced convection boiling of trichlorotrifluoroethane
NASA Technical Reports Server (NTRS)
Dougall, R. S.; Panian, D. J.
1972-01-01
Experimental heat-transfer data were obtained for the forced-convection boiling of trichlorotrifluoroethane (R-113 or Freon-113) in a vertical annular test annular test section. The 97 data points obtained covered heat transfer by forced convection, local boiling, and fully-developed boiling. Correlating methods were obtained which accurately predicted the heat flux as a function of wall superheat (boiling curve) over the range of parameters studied.
A highly accurate interatomic potential for argon
NASA Astrophysics Data System (ADS)
Aziz, Ronald A.
1993-09-01
A modified potential based on the individually damped model of Douketis, Scoles, Marchetti, Zen, and Thakkar [J. Chem. Phys. 76, 3057 (1982)] is presented which fits, within experimental error, the accurate ultraviolet (UV) vibration-rotation spectrum of argon determined by UV laser absorption spectroscopy by Herman, LaRocque, and Stoicheff [J. Chem. Phys. 89, 4535 (1988)]. Other literature potentials fail to do so. The potential also is shown to predict a large number of other properties and is probably the most accurate characterization of the argon interaction constructed to date.
A force calibration standard for magnetic tweezers
NASA Astrophysics Data System (ADS)
Yu, Zhongbo; Dulin, David; Cnossen, Jelmer; Köber, Mariana; van Oene, Maarten M.; Ordu, Orkide; Berghuis, Bojk A.; Hensgens, Toivo; Lipfert, Jan; Dekker, Nynke H.
2014-12-01
To study the behavior of biological macromolecules and enzymatic reactions under force, advances in single-molecule force spectroscopy have proven instrumental. Magnetic tweezers form one of the most powerful of these techniques, due to their overall simplicity, non-invasive character, potential for high throughput measurements, and large force range. Drawbacks of magnetic tweezers, however, are that accurate determination of the applied forces can be challenging for short biomolecules at high forces and very time-consuming for long tethers at low forces below ˜1 piconewton. Here, we address these drawbacks by presenting a calibration standard for magnetic tweezers consisting of measured forces for four magnet configurations. Each such configuration is calibrated for two commonly employed commercially available magnetic microspheres. We calculate forces in both time and spectral domains by analyzing bead fluctuations. The resulting calibration curves, validated through the use of different algorithms that yield close agreement in their determination of the applied forces, span a range from 100 piconewtons down to tens of femtonewtons. These generalized force calibrations will serve as a convenient resource for magnetic tweezers users and diminish variations between different experimental configurations or laboratories.
The swim force as a body force
NASA Astrophysics Data System (ADS)
Yan, Wen; Brady, John
2015-11-01
Net (as opposed to random) motion of active matter results from an average swim (or propulsive) force. It is shown that the average swim force acts like a body force - an internal body force [Yan and Brady, Soft Matter, DOI:10.1039/C5SM01318F]. As a result, the particle-pressure exerted on a container wall is the sum of the swim pressure [Takatori et al., Phys. Rev. Lett., 2014, 113, 028103] and the `weight' of the active particles. A continuum mechanical description is possible when variations occur on scales larger than the run length of the active particles and gives a Boltzmann-like distribution from a balance of the swim force and the swim pressure. Active particles may also display `action at a distance' and accumulate adjacent to (or be depleted from) a boundary without any external forces. In the momentum balance for the suspension - the mixture of active particles plus fluid - only external body forces appear.
Accurate pointing of tungsten welding electrodes
NASA Technical Reports Server (NTRS)
Ziegelmeier, P.
1971-01-01
Thoriated-tungsten is pointed accurately and quickly by using sodium nitrite. Point produced is smooth and no effort is necessary to hold the tungsten rod concentric. The chemically produced point can be used several times longer than ground points. This method reduces time and cost of preparing tungsten electrodes.
Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Pietropolli Charmet, Andrea; Gambi, Alberto
2012-06-01
Difluoromethane (CH(2)F(2), HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH(2)F(2), providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm(-1). Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm(-1) while intensities are predicted within few km mol(-1) from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν(1)>, |2ν(8)>, |2ν(2)> three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm(-1
Blocked force measurement of an electro-active paper actuator using a cantilevered force transducer
NASA Astrophysics Data System (ADS)
Yun, Gyu-young; Kim, Heung Soo; Kim, Jaehwan
2008-04-01
The blocked force of an electro-active paper (EAPap) actuator was measured by a custom-built force transducer. The tip deflection of the force transducer was measured and converted into force using a simple Euler beam model. Since the blocked force is the maximum force generated at the tip of a bending actuator without displacement, the blocked force was found from the measured force of the transducer by extrapolating it. The force transducer was made from a thin steel cantilever beam and calibrated using a linear stage and a micro-balance. The measured maximum free bending displacement of the EAPap actuator was 4.4 mm and the blocked force was 224 µN under 350 V mm-1 AC electric field and 33 µN under DC electric field with the same field strength. When an AC electric field was applied to the actuator, the generated blocked force of the EAPap was about 700% larger than that caused by DC excitation. The proposed blocked force measurement is accurate down to a micro-Newton resolution under DC as well as AC electric fields.
ERIC Educational Resources Information Center
Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi
2012-01-01
One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected by feedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On Day 1, participants performed a golf putting task under one of…
Forced Oscillations of Supported Drops
NASA Technical Reports Server (NTRS)
Wilkes, Edward D.; Basaran, Osman A.
1996-01-01
Oscillations of supported liquid drops are the subject of wide scientific interest, with applications in areas as diverse as liquid-liquid extraction, synthesis of ceramic powders, growing of pure crystals in low gravity, and measurement of dynamic surface tension. In this research, axisymmetric forced oscillations of arbitrary amplitude of viscous liquid drops of fixed volume which are pendant from or sessile on a rod with a fixed or moving contact line and surrounded by an inviscid ambient gas are induced by moving the rod in the vertical direction sinusiodally in time. In this paper, a preliminary report is made on the computational analysis of the oscillations of supported drops that have 'clean' interfaces and whose contact lines remain fixed throughout their motions. The relative importance of forcing to damping can be increased by either increasing the amplitude of rod motion A or Reynolds number Re. It is shown that as the ratio of forcing to damping rises, for drops starting from an initial rest state a sharp increase in deformation can occur when they are forced to oscillate in the vicinity of their resonance frequencies, indicating the incipience of hysteresis. However, it is also shown that the existence of a second stable limit cycle and the occurrence of hysteresis can be observed if the drop is subjected to a so-called frequency sweep, where the forcing frequency is first increased and then decreased over a suitable range. Because the change in drop deformation response is abrupt in the vicinity of the forcing frequencies where hysteresis occurs, it should be possible to exploit the phenomenon to accurately measure the viscosity and surface tension of the drop liquid.