Some double resonance and multiple quantum NMR studies in solids
International Nuclear Information System (INIS)
Wemmer, D.E.
1978-08-01
The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of 13 C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D 2 O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, Δsigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO 3 .D 2 O, α,β d-2 HMB and α,β,γ d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules Δm = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made
Some double resonance and multiple quantum NMR studies in solids
Energy Technology Data Exchange (ETDEWEB)
Wemmer, D.E.
1978-08-01
The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of /sup 13/C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D/sub 2/O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, ..delta..sigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO/sub 3/.D/sub 2/O, ..cap alpha..,..beta.. d-2 HMB and ..cap alpha..,..beta..,..gamma.. d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules ..delta..m = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made.
Theoretical investigations of quantum correlations in NMR multiple-pulse spin-locking experiments
Gerasev, S. A.; Fedorova, A. V.; Fel'dman, E. B.; Kuznetsova, E. I.
2018-04-01
Quantum correlations are investigated theoretically in a two-spin system with the dipole-dipole interactions in the NMR multiple-pulse spin-locking experiments. We consider two schemes of the multiple-pulse spin-locking. The first scheme consists of π /2-pulses only and the delays between the pulses can differ. The second scheme contains φ-pulses (0Quantum discord is obtained for the first scheme of the multiple-pulse spin-locking experiment at different temperatures.
Time-domain multiple-quantum NMR
International Nuclear Information System (INIS)
Weitekamp, D.P.
1982-11-01
The development of time-domain multiple-quantum nuclear magnetic resonance is reviewed through mid 1982 and some prospects for future development are indicated. Particular attention is given to the problem of obtaining resolved, interpretable, many-quantum spectra for anisotropic magnetically isolated systems of coupled spins. New results are presented on a number of topics including the optimization of multiple-quantum-line intensities, analysis of noise in two-dimensional spectroscopy, and the use of order-selective excitation for cross polarization between nuclear-spin species
Time evolution of multiple quantum coherences in NMR
International Nuclear Information System (INIS)
Sanchez, Claudia M.; Pastawski, Horacio M.; Levstein, Patricia R.
2007-01-01
In multiple quantum NMR, individual spins become correlated with one another over time through their dipolar couplings. In this way, the usual Zeeman selection rule can be overcome and forbidden transitions can be excited. Experimentally, these multiple quantum coherences (MQC) are formed by the application of appropriate sequences of radio frequency pulses that force the spins to act collectively. 1 H spin coherences of even order up to 16 were excited in a polycrystalline sample of ferrocene (C 5 H 5 ) 2 Fe and up to 32 in adamantane (C 10 H 16 ) and their evolutions studied in different conditions: (a) under the natural dipolar Hamiltonian, H ZZ (free evolution) and with H ZZ canceled out by (b) time reversion or (c) with the MREV8 sequence. The results show that when canceling H ZZ the coherences decay with characteristic times (τ c ∼200 μs), which are more than one order of magnitude longer than those under free evolution (τ c ∼10 μs). In addition, it is observed that with both MREV8 and time reversion sequences, the higher the order of the coherence (larger number of correlated spins) the faster the speed of degradation, as it happens during the evolution with H ZZ . In both systems, it is observed that the sequence of time reversion of the dipolar Hamiltonian preserves coherences for longer times than MREV8
International Nuclear Information System (INIS)
Sun Hechao; Godoy-Ruiz, Raquel; Tugarinov, Vitali
2012-01-01
Relaxation violated coherence transfer NMR spectroscopy (Tugarinov et al. in J Am Chem Soc 129:1743–1750, 2007) is an established experimental tool for quantitative estimation of the amplitudes of side-chain motions in methyl-protonated, highly deuterated proteins. Relaxation violated coherence transfer experiments monitor the build-up of methyl proton multiple-quantum coherences that can be created in magnetically equivalent spin-systems as long as their transverse magnetization components relax with substantially different rates. The rate of this build-up is a reporter of the methyl-bearing side-chain mobility. Although the build-up of multiple-quantum 1 H coherences is monitored in these experiments, the decay of the methyl signal during relaxation delays occurs when methyl proton magnetization is in a single-quantum state. We describe a relaxation violated coherence transfer approach where the relaxation of multiple-quantum 1 H– 13 C methyl coherences during the relaxation delay period is quantified. The NMR experiment and the associated fitting procedure that models the time-dependence of the signal build-up, are applicable to the characterization of side-chain order in [ 13 CH 3 ]-methyl-labeled, highly deuterated protein systems up to ∼100 kDa in molecular weight. The feasibility of extracting reliable measures of side-chain order is experimentally verified on methyl-protonated, perdeuterated samples of an 8.5-kDa ubiquitin at 10°C and an 82-kDa Malate Synthase G at 37°C.
International Nuclear Information System (INIS)
Ying Jinfa; Chill, Jordan H.; Louis, John M.; Bax, Ad
2007-01-01
A new strategy is demonstrated that simultaneously enhances sensitivity and resolution in three- or higher-dimensional heteronuclear multiple quantum NMR experiments. The approach, referred to as mixed-time parallel evolution (MT-PARE), utilizes evolution of chemical shifts of the spins participating in the multiple quantum coherence in parallel, thereby reducing signal losses relative to sequential evolution. The signal in a given PARE dimension, t 1 , is of a non-decaying constant-time nature for a duration that depends on the length of t 2 , and vice versa, prior to the onset of conventional exponential decay. Line shape simulations for the 1 H- 15 N PARE indicate that this strategy significantly enhances both sensitivity and resolution in the indirect 1 H dimension, and that the unusual signal decay profile results in acceptable line shapes. Incorporation of the MT-PARE approach into a 3D HMQC-NOESY experiment for measurement of H N -H N NOEs in KcsA in SDS micelles at 50 o C was found to increase the experimental sensitivity by a factor of 1.7±0.3 with a concomitant resolution increase in the indirectly detected 1 H dimension. The method is also demonstrated for a situation in which homonuclear 13 C- 13 C decoupling is required while measuring weak H3'-2'OH NOEs in an RNA oligomer
Baishya, Bikash; Reddy, G N Manjunatha; Prabhu, Uday Ramesh; Row, T N Guru; Suryaprakash, N
2008-10-23
The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe overlap of (1)H resonances from the two aromatic rings, in addition to several short and long-range scalar couplings experienced by each proton. With no detectable scalar couplings between the inter-ring spins, the (1)H NMR spectra can be construed as an overlap of spectra from two independent phenyl rings. In the present study we demonstrate that it is possible to separate the individual spectrum for each aromatic ring by spin system filtering employing the multiple-quantum-single-quantum correlation methodology. Furthermore, the two spin states of fluorine are utilized to simplify the spectrum corresponding to each phenyl ring by the spin-state selection. The demonstrated technique reduces spectral complexity by a factor of 4, in addition to permitting the determination of long-range couplings of less than 0.2 Hz and the relative signs of heteronuclear couplings. The technique also aids the judicious choice of the spin-selective double-quantum-single-quantum J-resolved experiment to determine the long-range homonuclear couplings of smaller magnitudes.
Computer studies of multiple-quantum spin dynamics
Energy Technology Data Exchange (ETDEWEB)
Murdoch, J.B.
1982-11-01
The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.
Computer studies of multiple-quantum spin dynamics
International Nuclear Information System (INIS)
Murdoch, J.B.
1982-11-01
The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment
Hydrogen cluster/network in tobermorite as studied by multiple-quantum spin counting {sup 1}H NMR
Energy Technology Data Exchange (ETDEWEB)
Mogami, Yuuki [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Yamazaki, Satoru; Matsuno, Shinya [Analysis and Simulation Center, Asahi Kasei Corporation, Fuji, Shizuoka 416-8501 (Japan); Matsui, Kunio [Products and Marketing Development Dept., Asahi Kasei Construction Materials Corporation, Sakai-machi, Ibaraki 306-0493 (Japan); Noda, Yasuto [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)
2014-12-15
Proton multiple-quantum (MQ) spin-counting experiment has been employed to study arrangement of hydrogen atoms in 9 Å/11 Å natural/synthetic tobermorites. Even though all tobermorite samples give similar characterless, broad static-powder {sup 1}H NMR spectra, their MQ spin-counting spectra are markedly different; higher quanta in 11 Å tobermorite do not grow with the MQ excitation time, while those in 9 Å one do. A statistical analysis of the MQ results recently proposed [26] is applied to show that hydrogens align in 9 Å tobermorite one dimensionally, while in 11 Å tobermorite they exist as a cluster of 5–8 hydrogen atoms.
Hamid, Arian Zad
2016-12-01
We analytically investigate Multiple Quantum (MQ) NMR dynamics in a mixed-three-spin (1/2,1,1/2) system with XXX Heisenberg model at the front of an external homogeneous magnetic field B. A single-ion anisotropy property ζ is considered for the spin-1. The intensities dependence of MQ NMR coherences on their orders (zeroth and second orders) for two pairs of spins (1,1/2) and (1/2,1/2) of the favorite tripartite system are obtained. It is also investigated dynamics of the pairwise quantum entanglement for the bipartite (sub)systems (1,1/2) and (1/2,1/2) permanently coupled by, respectively, coupling constants J}1 and J}2, by means of concurrence and fidelity. Then, some straightforward comparisons are done between these quantities and the intensities of MQ NMR coherences and ultimately some interesting results are reported. We also show that the time evolution of MQ coherences based on the reduced density matrix of the pair spins (1,1/2) is closely connected with the dynamics of the pairwise entanglement. Finally, we prove that one can introduce MQ coherence of the zeroth order corresponds to the pair spins (1,1/2) as an entanglement witness at some special time intervals.
Realization of seven-qubit Deutsch-Jozsa algorithm on NMR quantum computer
International Nuclear Information System (INIS)
Wei Daxiu; Yang Xiaodong; Luo Jun; Sun Xianping; Zeng Xizhi; Liu Maili; Ding Shangwu
2002-01-01
Recent years, remarkable progresses in experimental realization of quantum information have been made, especially based on nuclear magnetic resonance (NMR) theory. In all quantum algorithms, Deutsch-Jozsa algorithm has been widely studied. It can be realized on NMR quantum computer and also can be simplified by using the Cirac's scheme. At first the principle of Deutsch-Jozsa quantum algorithm is analyzed, then the authors implement the seven-qubit Deutsch-Jozsa algorithm on NMR quantum computer
Gaikwad, Akshay; Rehal, Diksha; Singh, Amandeep; Arvind, Dorai, Kavita
2018-02-01
We present the NMR implementation of a scheme for selective and efficient quantum process tomography without ancilla. We generalize this scheme such that it can be implemented efficiently using only a set of measurements involving product operators. The method allows us to estimate any element of the quantum process matrix to a desired precision, provided a set of quantum states can be prepared efficiently. Our modified technique requires fewer experimental resources as compared to the standard implementation of selective and efficient quantum process tomography, as it exploits the special nature of NMR measurements to allow us to compute specific elements of the process matrix by a restrictive set of subsystem measurements. To demonstrate the efficacy of our scheme, we experimentally tomograph the processes corresponding to "no operation," a controlled-NOT (CNOT), and a controlled-Hadamard gate on a two-qubit NMR quantum information processor, with high fidelities.
Selectivity in multiple quantum nuclear magnetic resonance
International Nuclear Information System (INIS)
Warren, W.S.
1980-11-01
The observation of multiple-quantum nuclear magnetic resonance transitions in isotropic or anisotropic liquids is shown to give readily interpretable information on molecular configurations, rates of motional processes, and intramolecular interactions. However, the observed intensity of high multiple-quantum transitions falls off dramatically as the number of coupled spins increases. The theory of multiple-quantum NMR is developed through the density matrix formalism, and exact intensities are derived for several cases (isotropic first-order systems and anisotropic systems with high symmetry) to shown that this intensity decrease is expected if standard multiple-quantum pulse sequences are used. New pulse sequences are developed which excite coherences and produce population inversions only between selected states, even though other transitions are simultaneously resonant. One type of selective excitation presented only allows molecules to absorb and emit photons in groups of n. Coherent averaging theory is extended to describe these selective sequences, and to design sequences which are selective to arbitrarily high order in the Magnus expansion. This theory and computer calculations both show that extremely good selectivity and large signal enhancements are possible
Selectivity in multiple quantum nuclear magnetic resonance
Energy Technology Data Exchange (ETDEWEB)
Warren, Warren Sloan [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
1980-11-01
The observation of multiple-quantum nuclear magnetic resonance transitions in isotropic or anisotropic liquids is shown to give readily interpretable information on molecular configurations, rates of motional processes, and intramolecular interactions. However, the observed intensity of high multiple-quantum transitions falls off dramatically as the number of coupled spins increases. The theory of multiple-quantum NMR is developed through the density matrix formalism, and exact intensities are derived for several cases (isotropic first-order systems and anisotropic systems with high symmetry) to shown that this intensity decrease is expected if standard multiple-quantum pulse sequences are used. New pulse sequences are developed which excite coherences and produce population inversions only between selected states, even though other transitions are simultaneously resonant. One type of selective excitation presented only allows molecules to absorb and emit photons in groups of n. Coherent averaging theory is extended to describe these selective sequences, and to design sequences which are selective to arbitrarily high order in the Magnus expansion. This theory and computer calculations both show that extremely good selectivity and large signal enhancements are possible.
Teymoori, Gholamhasan; Pahari, Bholanath; Viswanathan, Elumalai; Edén, Mattias
2017-03-01
The authors regret that an inappropriate NMR data processing, not known to all authors at the time of publication, was used to produce the multiple-quantum coherence (MQC) spin counting data presented in our article: this lead to artificially enhanced results, particularly concerning those obtained at long MQC excitation intervals (τexc). Here we reproduce Figs. 4-7 with correctly processed data.
Experimental demonstration of deterministic one-way quantum computing on a NMR quantum computer
Ju, Chenyong; Zhu, Jing; Peng, Xinhua; Chong, Bo; Zhou, Xianyi; Du, Jiangfeng
2008-01-01
One-way quantum computing is an important and novel approach to quantum computation. By exploiting the existing particle-particle interactions, we report the first experimental realization of the complete process of deterministic one-way quantum Deutsch-Josza algorithm in NMR, including graph state preparation, single-qubit measurements and feed-forward corrections. The findings in our experiment may shed light on the future scalable one-way quantum computation.
Numerical simulation of NQR/NMR: Applications in quantum computing.
Possa, Denimar; Gaudio, Anderson C; Freitas, Jair C C
2011-04-01
A numerical simulation program able to simulate nuclear quadrupole resonance (NQR) as well as nuclear magnetic resonance (NMR) experiments is presented, written using the Mathematica package, aiming especially applications in quantum computing. The program makes use of the interaction picture to compute the effect of the relevant nuclear spin interactions, without any assumption about the relative size of each interaction. This makes the program flexible and versatile, being useful in a wide range of experimental situations, going from NQR (at zero or under small applied magnetic field) to high-field NMR experiments. Some conditions specifically required for quantum computing applications are implemented in the program, such as the possibility of use of elliptically polarized radiofrequency and the inclusion of first- and second-order terms in the average Hamiltonian expansion. A number of examples dealing with simple NQR and quadrupole-perturbed NMR experiments are presented, along with the proposal of experiments to create quantum pseudopure states and logic gates using NQR. The program and the various application examples are freely available through the link http://www.profanderson.net/files/nmr_nqr.php. Copyright © 2011 Elsevier Inc. All rights reserved.
Introduction to quantum calculation methods in high resolution NMR
International Nuclear Information System (INIS)
Goldman, M.
1996-01-01
New techniques as for instance the polarization transfer, the coherence with several quanta and the double Fourier transformation have appeared fifteen years ago. These techniques constitute a considerable advance in NMR. Indeed, they allow to study more complex molecules than it was before possible. But with these advances, the classical description of the NMR is not enough to understand precisely the physical phenomena induced by these methods. It is then necessary to resort to quantum calculation methods. The aim of this work is to present these calculation methods. After some recalls of quantum mechanics, the author describes the NMR with the density matrix, reviews the main methods of double Fourier transformation and then gives the principle of the relaxation times calculation. (O.M.)
Quantum theory of NMR adiabatic pulses and their applications
International Nuclear Information System (INIS)
Ke, Y.
1993-01-01
Recently explosive developments of in vivo NMR spectroscopy (NMRS) and imaging (NMRI) in biological and medical sciences have resulted in the establishment of NMR as one of the most advanced major technique in life sciences. These developments have created huge demands for a variety of NMR adiabatic pulses with play a very important role in NMR experiments in vivo. In order to develop new NMR adiabatic pulses, a rigorous systematical quantum theory for this kind of pulses is greatly needed. Providing such a theory is one of the important goals of this dissertation. Quantum density matrix theory and product operator method have been used throughout this dissertation. Another goal, which is the major goal of this thesis research, is to use the quantum theory as a guide to develop new NMR adiabatic pulses and their applications. To fill this goal, a technique to construct a new type of adiabatic pulses, narrow band selective adiabatic pulses, has been invented, which is described through the example of constructing an adiabatic DANTE inversion pulse. This new adiabatic pulse is the first narrow band selective adiabatic pulses: Adiabatic homonuclear and heteronuclear spectral editing sequences. Unique to the first pulse sequence is a B 1 -field filter which is built by using two non-refocusing adiabatic full passage pulses to refocus the wanted signal and dephase unwanted signals. This extra filter greatly enhance the editing efficiency. Unlike commonly used heteronuclear spectral editing sequences which depend on the polarization transfer or spectral subtraction by phase cycling techniques, the second pulse sequences accomplishes the editing of heteronuclear J-coupled signals based on the fact that this sequence is transparent to the uncoupled spins and is equivalent a 90 degrees excitation pulse to the heteronuclear J-coupled spins. Experimental results have confirmed the ability of spectral editing with these two new sequences
International Nuclear Information System (INIS)
Pines, A.
1986-09-01
These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 55 figs
Quantum tunneling of magnetization in molecular nanomagnet Fe8 studied by NMR
International Nuclear Information System (INIS)
Maegawa, Satoru; Ueda, Miki
2003-01-01
Magnetization and NMR measurements have been performed for single crystals of molecular magnet Fe8. The field and temperature dependences of magnetization below 25 K are well described in terms of the isolated clusters with the total spin S=10. The stepwise recoveries of 1 H-NMR signals at the level crossing fields caused by the resonant quantum tunneling of magnetization were observed below 400 mK. The recovery of the NMR signals are explained by the fluctuation caused by the transition between the energy states of Fe magnetizations governed by Landau-Zener quantum transitions
International Nuclear Information System (INIS)
Pines, A.
1988-08-01
These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 32 refs., 56 figs
Directory of Open Access Journals (Sweden)
Honghao Cai
Full Text Available BACKGROUND AND PURPOSE: Nuclear magnetic resonance (NMR spectroscopy has become an important technique for tissue studies. Since tissues are in semisolid-state, their high-resolution (HR spectra cannot be obtained by conventional NMR spectroscopy. Because of this restriction, extraction and high-resolution magic angle spinning (HR MAS are widely applied for HR NMR spectra of tissues. However, both of the methods are subject to limitations. In this study, the feasibility of HR (1H NMR spectroscopy based on intermolecular multiple-quantum coherence (iMQC technique is explored using fish muscle, fish eggs, and a whole fish as examples. MATERIALS AND METHODS: Intact salmon muscle tissues, intact eggs from shishamo smelt and a whole fish (Siamese algae eater are studied by using conventional 1D one-pulse sequence, Hadamard-encoded iMQC sequence, and HR MAS. RESULTS: When we use the conventional 1D one-pulse sequence, hardly any useful spectral information can be obtained due to the severe field inhomogeneity. By contrast, HR NMR spectra can be obtained in a short period of time by using the Hadamard-encoded iMQC method without shimming. Most signals from fatty acids and small metabolites can be observed. Compared to HR MAS, the iMQC method is non-invasive, but the resolution and the sensitivity of resulting spectra are not as high as those of HR MAS spectra. CONCLUSION: Due to the immunity to field inhomogeneity, the iMQC technique can be a proper supplement to HR MAS, and it provides an alternative for the investigation in cases with field distortions and with samples unsuitable for spinning. The acquisition time of the proposed method is greatly reduced by introduction of the Hadamard-encoded technique, in comparison with that of conventional iMQC method.
Multiple quantum spin dynamics of entanglement
International Nuclear Information System (INIS)
Doronin, Serge I.
2003-01-01
The dynamics of entanglement is investigated on the basis of exactly solvable models of multiple quantum (MQ) NMR spin dynamics. It is shown that the time evolution of MQ coherences of systems of coupled nuclear spins in solids is directly connected with dynamics of the quantum entanglement. We studied analytically the dynamics of entangled states for two- and three-spin systems coupled by the dipole-dipole interaction. In this case the dynamics of the quantum entanglement is uniquely determined by the time evolution of MQ coherences of the second order. The real part of the density matrix describing MQ dynamics in solids is responsible for MQ coherences of the zeroth order while its imaginary part is responsible for the second order. Thus, one can conclude that the dynamics of the entanglement is connected with transitions from the real part of the density matrix to the imaginary one, and vice versa. A pure state which generalizes the Greenberger-Horne-Zeilinger (GHZ) and W states is found. Different measures of the entanglement of this state are analyzed for tripartite systems
Ligare, Martin
2016-05-01
Multiple-pulse NMR experiments are a powerful tool for the investigation of molecules with coupled nuclear spins. The product operator formalism provides a way to understand the quantum evolution of an ensemble of weakly coupled spins in such experiments using some of the more intuitive concepts of classical physics and semi-classical vector representations. In this paper I present a new way in which to interpret the quantum evolution of an ensemble of spins. I recast the quantum problem in terms of mixtures of pure states of two spins whose expectation values evolve identically to those of classical moments. Pictorial representations of these classically evolving states provide a way to calculate the time evolution of ensembles of weakly coupled spins without the full machinery of quantum mechanics, offering insight to anyone who understands precession of magnetic moments in magnetic fields.
Vennemann, T; Jeong, M; Yoon, D; Magrez, A; Berger, H; Yang, L; Živković, I; Babkevich, P; Rønnow, H M
2018-04-01
We present a compact nuclear magnetic resonance (NMR) probe which is compatible with a magnet of a commercial superconducting quantum interference device magnetometer and demonstrate its application to the study of a quantum magnet. We employ trimmer chip capacitors to construct an NMR tank circuit for low temperature measurements. Using a magnetic insulator MoOPO 4 with S = 1/2 (Mo 5+ ) as an example, we show that the T-dependence of the circuit is weak enough to allow the ligand-ion NMR study of magnetic systems. Our 31 P NMR results are compatible with previous bulk susceptibility and neutron scattering experiments and furthermore reveal unconventional spin dynamics.
Vennemann, T.; Jeong, M.; Yoon, D.; Magrez, A.; Berger, H.; Yang, L.; Živković, I.; Babkevich, P.; Rønnow, H. M.
2018-04-01
We present a compact nuclear magnetic resonance (NMR) probe which is compatible with a magnet of a commercial superconducting quantum interference device magnetometer and demonstrate its application to the study of a quantum magnet. We employ trimmer chip capacitors to construct an NMR tank circuit for low temperature measurements. Using a magnetic insulator MoOPO4 with S = 1/2 (Mo5+) as an example, we show that the T-dependence of the circuit is weak enough to allow the ligand-ion NMR study of magnetic systems. Our 31P NMR results are compatible with previous bulk susceptibility and neutron scattering experiments and furthermore reveal unconventional spin dynamics.
Relating Out-of-Time-Order Correlations to Entanglement via Multiple-Quantum Coherences.
Gärttner, Martin; Hauke, Philipp; Rey, Ana Maria
2018-01-26
Out-of-time-order correlations (OTOCs) characterize the scrambling, or delocalization, of quantum information over all the degrees of freedom of a system and thus have been proposed as a proxy for chaos in quantum systems. Recent experimental progress in measuring OTOCs calls for a more thorough understanding of how these quantities characterize complex quantum systems, most importantly in terms of the buildup of entanglement. Although a connection between OTOCs and entanglement entropy has been derived, the latter only quantifies entanglement in pure systems and is hard to access experimentally. In this work, we formally demonstrate that the multiple-quantum coherence spectra, a specific family of OTOCs well known in NMR, can be used as an entanglement witness and as a direct probe of multiparticle entanglement. Our results open a path to experimentally testing the fascinating idea that entanglement is the underlying glue that links thermodynamics, statistical mechanics, and quantum gravity.
Relating Out-of-Time-Order Correlations to Entanglement via Multiple-Quantum Coherences
Gärttner, Martin; Hauke, Philipp; Rey, Ana Maria
2018-01-01
Out-of-time-order correlations (OTOCs) characterize the scrambling, or delocalization, of quantum information over all the degrees of freedom of a system and thus have been proposed as a proxy for chaos in quantum systems. Recent experimental progress in measuring OTOCs calls for a more thorough understanding of how these quantities characterize complex quantum systems, most importantly in terms of the buildup of entanglement. Although a connection between OTOCs and entanglement entropy has been derived, the latter only quantifies entanglement in pure systems and is hard to access experimentally. In this work, we formally demonstrate that the multiple-quantum coherence spectra, a specific family of OTOCs well known in NMR, can be used as an entanglement witness and as a direct probe of multiparticle entanglement. Our results open a path to experimentally testing the fascinating idea that entanglement is the underlying glue that links thermodynamics, statistical mechanics, and quantum gravity.
Laforest, Martin
single and multi qubit systems. Even though liquid state NMR is argued to be unsuitable for scalable quantum information processing, it remains the best test-bed system to experimentally implement, verify and develop protocols aimed at increasing the control over general quantum information processors. For this reason, all the protocols described in this thesis have been implemented in liquid state NMR, which then led to further development of control and analysis techniques.
Energy Technology Data Exchange (ETDEWEB)
Singh, Harpreet; Arvind; Dorai, Kavita, E-mail: kavita@iisermohali.ac.in
2016-09-07
Estimation of quantum states is an important step in any quantum information processing experiment. A naive reconstruction of the density matrix from experimental measurements can often give density matrices which are not positive, and hence not physically acceptable. How do we ensure that at all stages of reconstruction, we keep the density matrix positive? Recently a method has been suggested based on maximum likelihood estimation, wherein the density matrix is guaranteed to be positive definite. We experimentally implement this protocol on an NMR quantum information processor. We discuss several examples and compare with the standard method of state estimation. - Highlights: • State estimation using maximum likelihood method was performed on an NMR quantum information processor. • Physically valid density matrices were obtained every time in contrast to standard quantum state tomography. • Density matrices of several different entangled and separable states were reconstructed for two and three qubits.
Multiplicative properties of quantum channels
Rahaman, Mizanur
2017-08-01
In this paper, we study the multiplicative behaviour of quantum channels, mathematically described by trace preserving, completely positive maps on matrix algebras. It turns out that the multiplicative domain of a unital quantum channel has a close connection to its spectral properties. A structure theorem (theorem 2.5), which reveals the automorphic property of an arbitrary unital quantum channel on a subalgebra, is presented. Various classes of quantum channels (irreducible, primitive, etc) are then analysed in terms of this stabilising subalgebra. The notion of the multiplicative index of a unital quantum channel is introduced, which measures the number of times a unital channel needs to be composed with itself for the multiplicative algebra to stabilise. We show that the maps that have trivial multiplicative domains are dense in completely bounded norm topology in the set of all unital completely positive maps. Some applications in quantum information theory are discussed.
Experimental demonstration of quantum contextuality on an NMR qutrit
Energy Technology Data Exchange (ETDEWEB)
Dogra, Shruti; Dorai, Kavita, E-mail: kavita@iisermohali.ac.in; Arvind
2016-05-20
We experimentally test quantum contextuality of a single qutrit using NMR. The contextuality inequalities based on nine observables developed by Kurzynski et al. are first reformulated in terms of traceless observables which can be measured in an NMR experiment. These inequalities reveal the contextuality of almost all single-qutrit states. We demonstrate the violation of the inequality on four different initial states of a spin-1 deuterium nucleus oriented in a liquid crystal matrix, and follow the violation as the states evolve in time. We also describe and experimentally perform a single-shot test of contextuality for a subclass of qutrit states whose density matrix is diagonal in the energy basis. - Highlights: • A contextuality inequality for a single qutrit was designed using traceless observables. • The violation of the inequality was experimentally demonstrated using NMR. • A single-shot test was experimentally performed for a subclass of diagonal qutrit states.
Experimental demonstration of quantum contextuality on an NMR qutrit
International Nuclear Information System (INIS)
Dogra, Shruti; Dorai, Kavita; Arvind
2016-01-01
We experimentally test quantum contextuality of a single qutrit using NMR. The contextuality inequalities based on nine observables developed by Kurzynski et al. are first reformulated in terms of traceless observables which can be measured in an NMR experiment. These inequalities reveal the contextuality of almost all single-qutrit states. We demonstrate the violation of the inequality on four different initial states of a spin-1 deuterium nucleus oriented in a liquid crystal matrix, and follow the violation as the states evolve in time. We also describe and experimentally perform a single-shot test of contextuality for a subclass of qutrit states whose density matrix is diagonal in the energy basis. - Highlights: • A contextuality inequality for a single qutrit was designed using traceless observables. • The violation of the inequality was experimentally demonstrated using NMR. • A single-shot test was experimentally performed for a subclass of diagonal qutrit states.
Structure of high-resolution NMR spectra
Corio, PL
2012-01-01
Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.
Colaux, Henri; Dawson, Daniel M; Ashbrook, Sharon E
2014-08-07
The conversion between multiple- and single-quantum coherences is integral to many nuclear magnetic resonance (NMR) experiments of quadrupolar nuclei. This conversion is relatively inefficient when effected by a single pulse, and many composite pulse schemes have been developed to improve this efficiency. To provide the maximum improvement, such schemes typically require time-consuming experimental optimization. Here, we demonstrate an approach for generating amplitude-modulated pulses to enhance the efficiency of the triple- to single-quantum conversion. The optimization is performed using the SIMPSON and MATLAB packages and results in efficient pulses that can be used without experimental reoptimisation. Most significant signal enhancements are obtained when good estimates of the inherent radio-frequency nutation rate and the magnitude of the quadrupolar coupling are used as input to the optimization, but the pulses appear robust to reasonable variations in either parameter, producing significant enhancements compared to a single-pulse conversion, and also comparable or improved efficiency over other commonly used approaches. In all cases, the ease of implementation of our method is advantageous, particularly for cases with low sensitivity, where the improvement is most needed (e.g., low gyromagnetic ratio or high quadrupolar coupling). Our approach offers the potential to routinely improve the sensitivity of high-resolution NMR spectra of nuclei and systems that would, perhaps, otherwise be deemed "too challenging".
Spin-orbit interaction in multiple quantum wells
International Nuclear Information System (INIS)
Hao, Ya-Fei
2015-01-01
In this paper, we investigate how the structure of multiple quantum wells affects spin-orbit interactions. To increase the interface-related Rashba spin splitting and the strength of the interface-related Rashba spin-orbit interaction, we designed three kinds of multiple quantum wells. We demonstrate that the structure of the multiple quantum wells strongly affected the interface-related Rashba spin-orbit interaction, increasing the interface-related Rashba spin splitting to up to 26% larger in multiple quantum wells than in a stepped quantum well. We also show that the cubic Dresselhaus spin-orbit interaction similarly influenced the spin relaxation time of multiple quantum wells and that of a stepped quantum well. The increase in the interface-related Rashba spin splitting originates from the relationship between interface-related Rashba spin splitting and electron probability density. Our results suggest that multiple quantum wells can be good candidates for spintronic devices
Spin-orbit interaction in multiple quantum wells
Energy Technology Data Exchange (ETDEWEB)
Hao, Ya-Fei, E-mail: haoyafei@zjnu.cn [Physics Department, Zhejiang Normal University, Zhejiang 321004 (China)
2015-01-07
In this paper, we investigate how the structure of multiple quantum wells affects spin-orbit interactions. To increase the interface-related Rashba spin splitting and the strength of the interface-related Rashba spin-orbit interaction, we designed three kinds of multiple quantum wells. We demonstrate that the structure of the multiple quantum wells strongly affected the interface-related Rashba spin-orbit interaction, increasing the interface-related Rashba spin splitting to up to 26% larger in multiple quantum wells than in a stepped quantum well. We also show that the cubic Dresselhaus spin-orbit interaction similarly influenced the spin relaxation time of multiple quantum wells and that of a stepped quantum well. The increase in the interface-related Rashba spin splitting originates from the relationship between interface-related Rashba spin splitting and electron probability density. Our results suggest that multiple quantum wells can be good candidates for spintronic devices.
Comparison of multiple crystal structures with NMR data for engrailed homeodomain
Energy Technology Data Exchange (ETDEWEB)
Religa, Tomasz L. [MRC Centre for Protein Engineering (United Kingdom)], E-mail: tlr25@mrc-lmb.cam.ac.uk
2008-03-15
Two methods are currently available to solve high resolution protein structures-X-ray crystallography and nuclear magnetic resonance (NMR). Both methods usually produce highly similar structures, but small differences between both solutions are always observed. Here the raw NMR data as well as the solved NMR structure were compared to the multiple crystal structures solved for the WT 60 residue three helix bundle engrailed homeodomain (EnHD) and single point mutants. There was excellent agreement between TALOS-predicted and crystal structure-observed dihedral angles and a good agreement for the {sup 3}J(H{sup N}H{sup {alpha}}) couplings for the multiple crystal structures. Around 1% of NOEs were violated for any crystal structure, but no NOE was inconsistent with all of the crystal structures. Violations usually occurred for surface residues or for residues for which multiple discreet conformations were observed between the crystal structures. Comparison of the disorder shown in the multiple crystal structures shows little correlation with dynamics under native conditions for this protein.
Cao, Ruge; Kobayashi, Yutaro; Nonaka, Airi; Miyata, Yuji; Tanaka, Kazunari; Tanaka, Takashi; Matsui, Toshiro
2015-07-01
The use of hesperidin in the pharmaceutical field is limited by its aqueous insolubility. The effects of natural compounds in tea on the solubility of hesperidin were evaluated and the underlying mechanism was investigated by nuclear-magnetic resonance (NMR) and quantum mechanical calculations. The solubility of hesperidin was measured by liquid chromatography time-of-flight mass spectrometry; the structure of the hesperidin/theasinensin A complex was characterized by (1)H-NMR, diffusion-ordered NMR spectroscopy, and rotating frame NOE spectroscopy, as well as theoretically by quantum mechanical calculations. Among the natural compounds in tea, theasinensin A was the most effective in improving hesperidin solubility. The complexation of hesperidin with theasinensin A led to changes in the chemical shift of protons in hesperidin (Δδ: 0.01-0.27 ppm) and diffusion coefficient (ΔD: 0.66-1.32 × 10(-10) m(2)/s) of hesperidin. ROE correlation signals between hesperidin and theasinensin A and quantum mechanical calculations revealed that two hesperidin molecules formed a stable complex with theasinensin A (2:1 complex) with a ΔG energy of -23.5 kJ/mol. This is the first study that provides insight into the enhanced solubility of hesperidin through interactions with theasinensin A via a 2:1 complex formation between hesperidin and theasinensin A.
Modification of Brueschweiler quantum searching algorithm and realization by NMR experiment
International Nuclear Information System (INIS)
Yang Xiaodong; Wei Daxiu; Luo Jun; Miao Xijia
2002-01-01
In recent years, quantum computing research has made big progress, which exploit quantum mechanical laws, such as interference, superposition and parallelism, to perform computing tasks. The most inducing thing is that the quantum computing can provide large rise to the speedup in quantum algorithm. Quantum computing can solve some problems, which are impossible or difficult for the classical computing. The problem of searching for a specific item in an unsorted database can be solved with certain quantum algorithm, for example, Grover quantum algorithm and Brueschweiler quantum algorithm. The former gives a quadratic speedup, and the latter gives an exponential speedup comparing with the corresponding classical algorithm. In Brueschweiler quantum searching algorithm, the data qubit and the read-out qubit (the ancilla qubit) are different qubits. The authors have studied Brueschweiler algorithm and proposed a modified version, in which no ancilla qubit is needed to reach exponential speedup in the searching, the data and the read-out qubit are the same qubits. The modified Brueschweiler algorithm can be easier to design and realize. The authors also demonstrate the modified Brueschweiler algorithm in a 3-qubit molecular system by Nuclear Magnetic Resonance (NMR) experiment
NMR studies of liquid crystals and molecules dissolved in liquid crystal solvents
Energy Technology Data Exchange (ETDEWEB)
Drobny, Gary Peter [Univ. of California, Berkeley, CA (United States)
1982-11-01
zero at the smectic A - smectic C transition and reaching a maximum at 9° at the smectic C - smectic B_{A} transition. This finding contradicts the results of X-ray diffraction studies which indicate that the tilt angle is 18° and temperature independent. The smectic B_{A} - smectic B_{C} phase transition is observed for the first time, and is found to be first order, a result that contradicts the prediction of a mean theory by McMillian. Chapter 3 is a multiple quantum nmr study of n-hexane oriented in a nematic liquid crystal solvent. The basic three pulse multiple quantum experiment is discussed which enables the observation of transitions for which |Δm|>1, and then the technique of the separation of multiple quantum orders by phase incrementation in the multiple quantum evolution period is reviewed (TPPI). An explicit example of multiple quantum nmr is given by the calculation of the multiple quantum spectrum of an oriented methyl group.
Perfect quantum multiple-unicast network coding protocol
Li, Dan-Dan; Gao, Fei; Qin, Su-Juan; Wen, Qiao-Yan
2018-01-01
In order to realize long-distance and large-scale quantum communication, it is natural to utilize quantum repeater. For a general quantum multiple-unicast network, it is still puzzling how to complete communication tasks perfectly with less resources such as registers. In this paper, we solve this problem. By applying quantum repeaters to multiple-unicast communication problem, we give encoding-decoding schemes for source nodes, internal ones and target ones, respectively. Source-target nodes share EPR pairs by using our encoding-decoding schemes over quantum multiple-unicast network. Furthermore, quantum communication can be accomplished perfectly via teleportation. Compared with existed schemes, our schemes can reduce resource consumption and realize long-distance transmission of quantum information.
Multiple-Access Quantum-Classical Networks
Razavi, Mohsen
2011-10-01
A multi-user network that supports both classical and quantum communication is proposed. By relying on optical code-division multiple access techniques, this system offers simultaneous key exchange between multiple pairs of network users. A lower bound on the secure key generation rate will be derived for decoy-state quantum key distribution protocols.
Two dimensional NMR of liquids and oriented molecules
International Nuclear Information System (INIS)
Gochin, M.
1987-02-01
Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of 13 C and 1 H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface
Two dimensional NMR of liquids and oriented molecules
Energy Technology Data Exchange (ETDEWEB)
Gochin, M.
1987-02-01
Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of /sup 13/C and /sup 1/H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface.
Principles of high resolution NMR in solids
Mehring, Michael
1983-01-01
The field of Nuclear Magnetic Resonance (NMR) has developed at a fascinating pace during the last decade. It always has been an extremely valuable tool to the organic chemist by supplying molecular "finger print" spectra at the atomic level. Unfortunately the high resolution achievable in liquid solutions could not be obtained in solids and physicists and physical chemists had to live with unresolved lines open to a wealth of curve fitting procedures and a vast amount of speculations. High resolution NMR in solids seemed to be a paradoxon. Broad structure less lines are usually encountered when dealing with NMR in solids. Only with the recent advent of mUltiple pulse, magic angle, cross-polarization, two-dimen sional and multiple-quantum spectroscopy and other techniques during the last decade it became possible to resolve finer details of nuclear spin interactions in solids. I have felt that graduate students, researchers and others beginning to get involved with these techniques needed a book which trea...
Quantum internet using code division multiple access
Zhang, Jing; Liu, Yu-xi; Özdemir, Şahin Kaya; Wu, Re-Bing; Gao, Feifei; Wang, Xiang-Bin; Yang, Lan; Nori, Franco
2013-01-01
A crucial open problem inS large-scale quantum networks is how to efficiently transmit quantum data among many pairs of users via a common data-transmission medium. We propose a solution by developing a quantum code division multiple access (q-CDMA) approach in which quantum information is chaotically encoded to spread its spectral content, and then decoded via chaos synchronization to separate different sender-receiver pairs. In comparison to other existing approaches, such as frequency division multiple access (FDMA), the proposed q-CDMA can greatly increase the information rates per channel used, especially for very noisy quantum channels. PMID:23860488
Quantum Optical Multiple Scattering
DEFF Research Database (Denmark)
Ott, Johan Raunkjær
. In the first part we use a scattering-matrix formalism combined with results from random-matrix theory to investigate the interference of quantum optical states on a multiple scattering medium. We investigate a single realization of a scattering medium thereby showing that it is possible to create entangled...... states by interference of squeezed beams. Mixing photon states on the single realization also shows that quantum interference naturally arises by interfering quantum states. We further investigate the ensemble averaged transmission properties of the quantized light and see that the induced quantum...... interference survives even after disorder averaging. The quantum interference manifests itself through increased photon correlations. Furthermore, the theoretical description of a measurement procedure is presented. In this work we relate the noise power spectrum of the total transmitted or reflected light...
Computer simulation of FT-NMR multiple pulse experiment
Allouche, A.; Pouzard, G.
1989-04-01
Using the product operator formalism in its real form, SIMULDENS expands the density matrix of a scalar coupled nuclear spin system and simulates analytically a large variety of FT-NMR multiple pulse experiments. The observable transverse magnetizations are stored and can be combined to represent signal accumulation. The programming language is VAX PASCAL, but a MacIntosh Turbo Pascal Version is also available.
Detailed 1H and 13C NMR spectral data assignment for two dihydrobenzofuran neolignans
International Nuclear Information System (INIS)
Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M.
2016-01-01
In this work we present a complete proton ( 1 H) and carbon 13 ( 13 C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled 13 C ( 13 C{ 1 H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the 1 H and 13 C chemical shifts and showed good agreement with the trans configuration of the substituents at C 7 and C 8 . (author)
Recent advances in solid state NMR and its application to ceramics
International Nuclear Information System (INIS)
Maekawa, Hideki
2006-01-01
The basic principles of solid state NMR are explained. Four application examples contained amorphous glass, determination of defects of oxide crystal, nano particle and ionic materials. The structure of inorganic glass is measured by 29 Si, 11 B, 31 P and 23 Na NMR and Magic Angle Spinning NMR (MAS-NMR), chemical species near hydrogen by Cross-Polarization Magic Angle Spinning (CP/MAS) method, and hydrogen by Combined Rotation And Multiple Pulse Spectroscopy (CRAMPS) and MAS-NMR. Hydrous and anhydrous silicate glass with condensed 17 O was measured by 17 O Multi Quantum Magic Angle Spinning (MQ/MAS). 27 Al in slags was analyzed by 27 Al 5Q-MAS. 89 Y NMR spectrum of YSZ (Yttria Stabilization Zirconia, Y 2 O 3 -ZrO 2 ) was explained. The ion transfer phenomena in the electrolyte are observed directly by the solid state NMR. (S.Y.)
Computer simulation of FT-NMR multiple pulse experiment
International Nuclear Information System (INIS)
Allouche, A.; Pouzard, G.
1989-01-01
Using the product operator formalism in its real form, SIMULDENS expands the density matrix of a scalar coupled nuclear spin system and simulates analytically a large variety of FT-NMR multiple pulse experiments. The observable transverse magnetizations are stored and can be combined to represent signal accumulation. The programming language is VAX PASCAL, but a MacIntosh Turbo Pascal Version is also available. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Maxwell, R; Chinn, S; Alviso, C; Harvey, C A; Giuliani, J; Wilson, T; Cohenour, R
2008-11-10
Radiation induced degradation in a commercial, filled silicone composite has been studied by SPME/GC-MS, DMA, DSC, swelling, and Multiple Quantum NMR. Analysis of volatile and semivolatile species indicates degradation via decomposition of the peroxide curing catalyst and radiation induced backbiting reactions. DMA, swelling, and spin-echo NMR analysis indicate a increase in crosslink density of near 100% upon exposure to a cumulative dose of 250 kGray. Analysis of the sol-fraction via Charlseby-Pinner analysis indicates a ratio of chain scission to crosslinking yields of 0.38, consistent with the dominance of the crosslinking observed by DMA, swelling and spin-echo NMR and the chain scissioning reactions observed by MS analysis. Multiple Quantum NMR has revealed a bimodal distribution of residual dipolar couplings near 1 krad/sec and 5 krad/sec in an approximately 90:10 ratio, consistent with bulk network chains and chains associated with the filler surface. Upon exposure to radiation, the mean {Omega}{sub d} for both domains and the width of both domains both increased. The MQ NMR analysis provided increase insight into the effects of ionizing radiation on the network structure of silicone polymers.
Deterministically entangling multiple remote quantum memories inside an optical cavity
Yan, Zhihui; Liu, Yanhong; Yan, Jieli; Jia, Xiaojun
2018-01-01
Quantum memory for the nonclassical state of light and entanglement among multiple remote quantum nodes hold promise for a large-scale quantum network, however, continuous-variable (CV) memory efficiency and entangled degree are limited due to imperfect implementation. Here we propose a scheme to deterministically entangle multiple distant atomic ensembles based on CV cavity-enhanced quantum memory. The memory efficiency can be improved with the help of cavity-enhanced electromagnetically induced transparency dynamics. A high degree of entanglement among multiple atomic ensembles can be obtained by mapping the quantum state from multiple entangled optical modes into a collection of atomic spin waves inside optical cavities. Besides being of interest in terms of unconditional entanglement among multiple macroscopic objects, our scheme paves the way towards the practical application of quantum networks.
Molecular Structure of Phenytoin: NMR, UV-Vis and Quantum Chemical Calculations
Directory of Open Access Journals (Sweden)
Raluca Luchian
2015-12-01
Full Text Available Due to the presence of the carbonyl and imide groups in the structure of 5,5-diphenylhydantoin (DPH, the possibility for this compound to be involved in hydrogen bonding intermolecular interactions is obvious. Even though such interactions are presumably responsible for the mechanism of action of this drug, however, to the best of our knowledge, the self-hydrogen bonding interactions between the DPH monomers have not been addressed till now. Furthermore, studies reporting on the spectroscopic characteristics of this molecule are scarcely reported in the literature. Here we report on the possible dimers of DPH, investigated by quantum chemical calculations at B3LYP/6-31+G(2d,2p level of theory. Twelve unique DPH dimers were structurally optimized in gas-phase, as well as in ethanol and DMSO and then were used to compute the population-averaged UV-Vis and NMR spectra using Boltzmann statistics. UV-Vis and NMR techniques were employed to assess experimentally the spectroscopical response of this compound. DFT calculations are also used to investigate the structural transformations between the solid and liquid phase, as well as for describing the electronic transitions and for the assignment of NMR spectra of DPH.
Secure Multiparty Quantum Computation for Summation and Multiplication.
Shi, Run-hua; Mu, Yi; Zhong, Hong; Cui, Jie; Zhang, Shun
2016-01-21
As a fundamental primitive, Secure Multiparty Summation and Multiplication can be used to build complex secure protocols for other multiparty computations, specially, numerical computations. However, there is still lack of systematical and efficient quantum methods to compute Secure Multiparty Summation and Multiplication. In this paper, we present a novel and efficient quantum approach to securely compute the summation and multiplication of multiparty private inputs, respectively. Compared to classical solutions, our proposed approach can ensure the unconditional security and the perfect privacy protection based on the physical principle of quantum mechanics.
Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).
Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin
2017-04-01
Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).
Quantum theory of multiple-input-multiple-output Markovian feedback with diffusive measurements
International Nuclear Information System (INIS)
Chia, A.; Wiseman, H. M.
2011-01-01
Feedback control engineers have been interested in multiple-input-multiple-output (MIMO) extensions of single-input-single-output (SISO) results of various kinds due to its rich mathematical structure and practical applications. An outstanding problem in quantum feedback control is the extension of the SISO theory of Markovian feedback by Wiseman and Milburn [Phys. Rev. Lett. 70, 548 (1993)] to multiple inputs and multiple outputs. Here we generalize the SISO homodyne-mediated feedback theory to allow for multiple inputs, multiple outputs, and arbitrary diffusive quantum measurements. We thus obtain a MIMO framework which resembles the SISO theory and whose additional mathematical structure is highlighted by the extensive use of vector-operator algebra.
Continuous-wave spatial quantum correlations of light induced by multiple scattering
DEFF Research Database (Denmark)
Smolka, Stephan; Ott, Johan Raunkjær; Huck, Alexander
2012-01-01
and reflectance. Utilizing frequency-resolved quantum noise measurements, we observe that the strength of the spatial quantum correlation function can be controlled by changing the quantum state of an incident bright squeezed-light source. Our results are found to be in excellent agreement with the developed......We present theoretical and experimental results on spatial quantum correlations induced by multiple scattering of nonclassical light. A continuous-mode quantum theory is derived that enables determining the spatial quantum correlation function from the fluctuations of the total transmittance...... theory and form a basis for future research on, e. g., quantum interference of multiple quantum states in a multiple scattering medium....
Nonadditivity of quantum capacities of quantum multiple-access channels and the butterfly network
International Nuclear Information System (INIS)
Huang Peng; He Guangqiang; Zhu Jun; Zeng Guihua
2011-01-01
Multipartite quantum information transmission without additional classical resources is investigated. We show purely quantum superadditivity of quantum capacity regions of quantum memoryless multiple-access (MA) channels, which are not entanglement breaking. Also, we find that the superadditivity holds when the MA channel extends to the quantum butterfly network, which can achieve quantum network coding. The present widespread effects for the channels which enable entanglement distribution have not been revealed for multipartite scenarios.
Multiplicative formulation of quantum mechanics
International Nuclear Information System (INIS)
Voros, A.; Leboeuf, P.
1991-01-01
A general semi-classical description for the eigenfunctions of the multidimensional Schroedinger operator cannot be based on the WKB method which is incompatible with classically ergodic behavior. An alternative, more general multiplicative parametrization of quantum wave functions is suggested, whereby the semi-classical behavior of eigenfunctions can be traced in the presence of classical ergodicity, in the form of diffusive patterns of phase-space zeros in the quantum wave functions. (author) 24 refs.; 4 figs
Detailed {sup 1}H and {sup 13}C NMR spectral data assignment for two dihydrobenzofuran neolignans
Energy Technology Data Exchange (ETDEWEB)
Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M., E-mail: millercrotti@ffclrp.usp.br [Universidade de São Paulo (USP), Ribeirão Preto, SP (Brazil). Faculdade de Filosofia, Ciências e Letras. Departamento de Química
2016-07-01
In this work we present a complete proton ({sup 1}H) and carbon 13 ({sup 13}C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled {sup 13}C ({sup 13}C{"1H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the {sup 1}H and {sup 13}C chemical shifts and showed good agreement with the trans configuration of the substituents at C{sub 7} and C{sub 8}. (author)
Electron Raman scattering in asymmetrical multiple quantum wells
International Nuclear Information System (INIS)
Betancourt-Riera, R; Rosas, R; Marin-Enriquez, I; Riera, R; Marin, J L
2005-01-01
Optical properties of asymmetrical multiple quantum wells for the construction of quantum cascade lasers are calculated, and expressions for the electronic states of asymmetrical multiple quantum wells are presented. The gain and differential cross-section for an electron Raman scattering process are obtained. Also, the emission spectra for several scattering configurations are discussed, and the corresponding selection rules for the processes involved are studied; an interpretation of the singularities found in the spectra is given. The electron Raman scattering studied here can be used to provide direct information about the efficiency of the lasers
NMR studies of selective population inversion and spin clustering
International Nuclear Information System (INIS)
Baum, J.S.
1986-02-01
This work describes the development and application of selective excitation techniques in Nuclear Magnetic Resonance. Composite pulses and multiple-quantum methods are used to accomplish various goals, such as broadband and narrowband excitation in liquids, and collective excitation of groups of spins in solids. These methods are applied to a variety of problems, including non-invasive spatial localization, spin cluster size characterization in disordered solids and solid state NMR imaging
NMR analog of Bell's inequalities violation test
International Nuclear Information System (INIS)
Souza, A M; Oliveira, I S; Sarthour, R S; Magalhaes, A; Teles, J; Azevedo, E R de; Bonagamba, T J
2008-01-01
In this paper, we present an analog of Bell's inequalities violation test for N qubits to be performed in a nuclear magnetic resonance (NMR) quantum computer. This can be used to simulate or predict the results for different Bell's inequality tests, with distinct configurations and a larger number of qubits. To demonstrate our scheme, we implemented a simulation of the violation of the Clauser, Horne, Shimony and Holt (CHSH) inequality using a two-qubit NMR system and compared the results to those of a photon experiment. The experimental results are well described by the quantum mechanics theory and a local realistic hidden variables model (LRHVM) that was specifically developed for NMR. That is why we refer to this experiment as a simulation of Bell's inequality violation. Our result shows explicitly how the two theories can be compatible with each other due to the detection loophole. In the last part of this work, we discuss the possibility of testing some fundamental features of quantum mechanics using NMR with highly polarized spins, where a strong discrepancy between quantum mechanics and hidden variables models can be expected
Fundamental principles of nanostructures and multiple exciton generation effect in quantum dots
International Nuclear Information System (INIS)
Turaeva, N.; Oksengendler, B.; Rashidova, S.
2011-01-01
In this work the theoretical aspects of the effect of multiple exciton generation in QDs has been studied. The statistic theory of multiple exciton generation in quantum dots is presented based on the Fermi approach to the problem of multiple generation of elementary particles at nucleon-nucleon collisions. Our calculations show that the quantum efficiencies of multiple exciton generation in various quantum dots at absorption of single photon are in a good agreement with the experimental data. The microscopic mechanism of this effect is based on the theory of electronic 'shaking'. In the work the deviation of averaged multiplicity of MEG effect from the Poisson law of fluctuations has been investigated. Besides, the role of interface electronic states of quantum dot and ligand has been considered by means of quantum mechanics. The size optimization of quantum dot has been arranged to receive the maximum multiplicity of MEG effect. (authors)
Yi, Jun; Yang, Wenhong; Sun, Wen-Hua; Nomura, Kotohiro; Hada, Masahiko
2017-11-30
The NMR chemical shifts of vanadium ( 51 V) in (imido)vanadium(V) dichloride complexes with imidazolin-2-iminato and imidazolidin-2-iminato ligands were calculated by the density functional theory (DFT) method with GIAO. The calculated 51 V NMR chemical shifts were analyzed by the multiple linear regression (MLR) analysis (MLRA) method with a series of calculated molecular properties. Some of calculated NMR chemical shifts were incorrect using the optimized molecular geometries of the X-ray structures. After the global minimum geometries of all of the molecules were determined, the trend of the observed chemical shifts was well reproduced by the present DFT method. The MLRA method was performed to investigate the correlation between the 51 V NMR chemical shift and the natural charge, band energy gap, and Wiberg bond index of the V═N bond. The 51 V NMR chemical shifts obtained with the present MLR model were well reproduced with a correlation coefficient of 0.97.
Zero Quantum Nuclear Magnetic Resonance experiments utilizing a toroid cell and coil
Bebout, William Roach
1989-01-01
Over the past ten to fifteen years the area of Nuclear Magnetic Resonance (NMR) Spectroscopy has seen tremendous growth. For example, in conjunction with multiple quantum NMR, molecular structural mapping of a compound can be easily performed in a two dimensional (2D) experiment. However, only two kinds of detector coils have been typically used in NMR studies. These are the solenoid coil and the Helmholtz coil. The solenoid coil was very popular with the permanent and e...
Multiple exciton generation in quantum dot-based solar cells
Goodwin, Heather; Jellicoe, Tom C.; Davis, Nathaniel J. L. K.; Böhm, Marcus L.
2018-01-01
Multiple exciton generation (MEG) in quantum-confined semiconductors is the process by which multiple bound charge-carrier pairs are generated after absorption of a single high-energy photon. Such charge-carrier multiplication effects have been highlighted as particularly beneficial for solar cells where they have the potential to increase the photocurrent significantly. Indeed, recent research efforts have proved that more than one charge-carrier pair per incident solar photon can be extracted in photovoltaic devices incorporating quantum-confined semiconductors. While these proof-of-concept applications underline the potential of MEG in solar cells, the impact of the carrier multiplication effect on the device performance remains rather low. This review covers recent advancements in the understanding and application of MEG as a photocurrent-enhancing mechanism in quantum dot-based photovoltaics.
On Multiplicative Linear Logic, Modality and Quantum Circuits
Directory of Open Access Journals (Sweden)
Ugo Dal Lago
2012-10-01
Full Text Available A logical system derived from linear logic and called QMLL is introduced and shown able to capture all unitary quantum circuits. Conversely, any proof is shown to compute, through a concrete GoI interpretation, some quantum circuits. The system QMLL, which enjoys cut-elimination, is obtained by endowing multiplicative linear logic with a quantum modality.
Observation of spatial quantum correlations induced by multiple scattering of nonclassical light
DEFF Research Database (Denmark)
Smolka, Stephan; Huck, Alexander; Andersen, Ulrik Lund
2009-01-01
and negative spatial quantum correlations are observed when varying the quantum state incident to the multiple scattering medium, and the strength of the correlations is controlled by the number of photons. The experimental results are in excellent agreement with recent theoretical proposals by implementing......We present the experimental realization of spatial quantum correlations of photons that are induced by multiple scattering of squeezed light. The quantum correlation relates photons propagating along two different light paths through the random medium and is infinite in range. Both positive...... the full quantum model of multiple scattering....
Knubovets, Tatyana; Shinar, Hadassah; Eliav, Uzi; Navon, Gil
1996-01-01
Recently, it has been shown that23Na double-quantum-filtered NMR spectroscopy can be used to detect anisotropic motion of bound sodium ions in biological systems. The technique is based on the formation of the second-rank tensor when the quadrupolar interaction is not averaged to zero. Using this method, anisotropic motion of bound sodium in human and dog red blood cells was detected, and the effect was shown to depend on the integrity of the membrane cytoskeleton. In the present study, multiple-quantum-filtered techniques were applied in combination with a quadrupolar echo to measure the transverse-relaxation times,T2fandT2s. Line fitting was performed to obtain the values of the residual quadrupolar interaction, which was measured for sodium in a variety of mammalian erythrocytes of different size, shape, rheological properties, and sodium concentrations. Human unsealed white ghosts were used to study sodium bound at the anisotropic sites on the inner side of the RBC membrane. Modulations of the conformation of the cytoskeleton by the variation of either the ionic strength or pH of the suspending medium caused drastic changes in both the residual quadrupolar interaction andT2fdue to changes in the fraction of bound sodium ions as well as changes in the structure of the binding sites. By combining the two spectroscopic parameters, structural change can be followed. The changes in the structure of the sodium anisotropic binding sites deduced by this method were found to correlate with known conformational changes of the membrane cytoskeleton. Variations of the medium pH affected both the fraction of bound sodium ions and the structure of the anisotropic binding sites. Sodium and potassium were shown to bind to the anisotropic binding sites with the same affinity.
Predicting Fuel Ignition Quality Using 1H NMR Spectroscopy and Multiple Linear Regression
Abdul Jameel, Abdul Gani; Naser, Nimal; Emwas, Abdul-Hamid M.; Dooley, Stephen; Sarathy, Mani
2016-01-01
An improved model for the prediction of ignition quality of hydrocarbon fuels has been developed using 1H nuclear magnetic resonance (NMR) spectroscopy and multiple linear regression (MLR) modeling. Cetane number (CN) and derived cetane number (DCN
Performance analysis of quantum access network using code division multiple access model
International Nuclear Information System (INIS)
Hu Linxi; Yang Can; He Guangqiang
2017-01-01
A quantum access network has been implemented by frequency division multiple access and time division multiple access, while code division multiple access is limited for its difficulty to realize the orthogonality of the code. Recently, the chaotic phase shifters were proposed to guarantee the orthogonality by different chaotic signals and spread the spectral content of the quantum states. In this letter, we propose to implement the code division multiple access quantum network by using chaotic phase shifters and synchronization. Due to the orthogonality of the different chaotic phase shifter, every pair of users can faithfully transmit quantum information through a common channel and have little crosstalk between different users. Meanwhile, the broadband spectra of chaotic signals efficiently help the quantum states to defend against channel loss and noise. (paper)
Quantum critical matter. Quantum phase transitions with multiple dynamics and Weyl superconductors
International Nuclear Information System (INIS)
Meng, Tobias
2012-01-01
In this PhD thesis, the physics of quantum critical matter and exotic quantum state close to quantum phase transitions is investigated. We will focus on three different examples that highlight some of the interesting phenomena related to quantum phase transitions. Firstly, we discuss the physics of quantum phase transitions in quantum wires as a function of an external gate voltage when new subbands are activated. We find that at these transitions, strong correlations lead to the formation of an impenetrable gas of polarons, and identify criteria for possible instabilities in the spin- and charge sectors of the model. Our analysis is based on the combination of exact resummations, renormalization group techniques and Luttinger liquid approaches. Secondly, we turn to the physics of multiple divergent time scales close to a quantum critical point. Using an appropriately generalized renormalization group approach, we identify that the presence of multiple dynamics at a quantum phase transition can lead to the emergence of new critical scaling exponents and thus to the breakdown of the usual scaling schemes. We calculate the critical behavior of various thermodynamic properties and detail how unusual physics can arise. It is hoped that these results might be helpful for the interpretation of experimental scaling puzzles close to quantum critical points. Thirdly, we turn to the physics of topological transitions, and more precisely the physics of Weyl superconductors. The latter are the superconducting variant of the topologically non-trivial Weyl semimetals, and emerge at the quantum phase transition between a topological superconductor and a normal insulator upon perturbing the transition with a time reversal symmetry breaking perturbation, such as magnetism. We characterize the topological properties of Weyl superconductors and establish a topological phase diagram for a particular realization in heterostructures. We discuss the physics of vortices in Weyl
International Nuclear Information System (INIS)
Driscoll, P.C.; Clore, G.M.; Marion, D.; Gronenborn, A.M.; Wingfield, P.T.
1990-01-01
The complete sequence-specific assignment of the 15 N and 1 H backbone resonances of the NMR spectrum of recombinant human interleukin 1β has been obtained by using primarily 15 N- 1 H heteronuclear three-dimensional (3D) NMR techniques in combination with 15 N- 1 H heteronuclear and 1 H homonuclear two-dimensional NMR. The fingerprint region of the spectrum was analyzed by using a combination of 3D heteronuclear 1 H Hartmann-Hahn 15 N- 1 H multiple quantum coherence (3D HOHAHA-HMQC) and 3D heteronuclear 1 H nuclear Overhauser 15 N- 1 H multiple quantum coherence (3D NOESY-HMQC) spectroscopies. The authors show that the problems of amide NH and C α H chemical shift degeneracy that are prevalent for proteins of the size are readily overcome by using the 3D heteronuclear NMR technique. A doubling of some peaks in the spectrum was found to be due to N-terminal heterogeneity of the 15 N-labeled protein, corresponding to a mixture of wild-type and des-Ala-1-interleukin 1β. The complete list of 15 N and 1 H assignments is given for all the amide NH and C α H resonances of all non-proline residues, as well as the 1 H assignments for some of the amino acid side chains. This first example of the sequence-specific assignment of a protein using heteronuclear 3D NMR provides a basis for further conformational and dynamic studies of interleukin 1β
Yamasaki, Tomoaki; Ueda, Miki; Maegawa, Satoru
2003-05-01
A molecular nanomagnet Fe8 with a total spin S=10 in the ground state attracts much attention as a substance which exhibits the quantum tunneling of magnetization below 300 mK. We performed 1H NMR measurements for a single crystal of Fe8 in temperature range between 20 and 800 mK. The spectra below 300 mK strongly depend on the sequence of the applied field and those in the positive and negative fields are not symmetric about zero field, while they are symmetric above 300 mK. We discuss the origin of this hysteresis phenomenon, relating to the initial spin state of molecules, the resonant quantum tunneling and the nuclear spin relaxation process.
International Nuclear Information System (INIS)
Yamasaki, Tomoaki; Ueda, Miki; Maegawa, Satoru
2003-01-01
A molecular nanomagnet Fe8 with a total spin S=10 in the ground state attracts much attention as a substance which exhibits the quantum tunneling of magnetization below 300 mK. We performed 1 H NMR measurements for a single crystal of Fe8 in temperature range between 20 and 800 mK. The spectra below 300 mK strongly depend on the sequence of the applied field and those in the positive and negative fields are not symmetric about zero field, while they are symmetric above 300 mK. We discuss the origin of this hysteresis phenomenon, relating to the initial spin state of molecules, the resonant quantum tunneling and the nuclear spin relaxation process
Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana
2018-03-22
Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.
International Nuclear Information System (INIS)
Vosegaard, T.; Malmendal, A.; Nielsen, N.C.
2002-01-01
Addressing the need for numerical simulations in the design and interpretation of advanced solid- and liquid-state NMR experiments, we present a number of novel features for numerical simulations based on the SIMPSON and SIMMOL open source software packages. Major attention is devoted to the flexibility of these Tcl-interfaced programs for numerical simulation of NMR experiments being complicated by demands for efficient powder averaging, large spin systems, and multiple-pulse rf irradiation. These features are exemplified by fast simulation of second-order quadrupolar powder patterns using crystallite interpolation, analysis of rotary resonance triple-quantum excitation for quadrupolar nuclei, iterative fitting of MQ-MAS spectra by combination of SIMIPSON and MINUIT, simulation of multiple-dimensional PISEMA-type correlation experiments for macroscopically oriented membrane proteins, simulation of Hartman-Hahn polarization transfers in liquid-state NMR, and visualization of the spin evolution under complex composite broad-band excitation pulses. (author)
Multiple-state quantum Otto engine, 1D box system
Energy Technology Data Exchange (ETDEWEB)
Latifah, E., E-mail: enylatifah@um.ac.id [Laboratory of Theoretical Physics and Natural Philosophy, Physics Department, Institut Teknologi Sepuluh Nopember, ITS, Surabaya, Indonesia and Physics Department, Malang State University (Indonesia); Purwanto, A. [Laboratory of Theoretical Physics and Natural Philosophy, Physics Department, Institut Teknologi Sepuluh Nopember, ITS, Surabaya (Indonesia)
2014-03-24
Quantum heat engines produce work using quantum matter as their working substance. We studied adiabatic and isochoric processes and defined the general force according to quantum system. The processes and general force are used to evaluate a quantum Otto engine based on multiple-state of one dimensional box system and calculate the efficiency. As a result, the efficiency depends on the ratio of initial and final width of system under adiabatic processes.
Energy Technology Data Exchange (ETDEWEB)
Iakovleva, Margarita [IFW Dresden, Dresden (Germany); TU Dresden, Dresden (Germany); Zavoisky Physical Technical Institute, Kazan (Russian Federation); Grafe, Hans-Joachim; Kataev, Vladislav; Alfonsov, Alexey; Sturza, Mihai I.; Wurmehl, Sabine [IFW Dresden, Dresden (Germany); Vavilova, Evgeniia [Zavoisky Physical Technical Institute, Kazan (Russian Federation); Nojiri, Hiroyuki [Institute of Materials Research, Sendai (Japan); Buechner, Bernd [IFW Dresden, Dresden (Germany); TU Dresden, Dresden (Germany)
2016-07-01
We will present our recent results of high-field NMR and sub-THz ESR studies of the quantum magnet LiCuSbO{sub 4} (LCSO) that presents an excellent model system of a one-dimensional spin-1/2 quantum magnet with frustrated exchange interactions. Such networks are predicted to exhibit a plethora of novel ground states beyond classical ferro- or antiferromagnetic phases. In LCSO the absence of a long-range magnetic order down to sub-Kelvin temperatures is suggestive of the realization of a quantum spin liquid state. Our NMR and ESR measurements in strong magnetic fields up to 16 Tesla reveal clear indications for the occurrence of an exotic field-induced hidden phase which we will discuss in terms of multipolar physics.
Structural Biology: Practical NMR Applications
Teng, Quincy
2005-01-01
This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.
Superposing pure quantum states with partial prior information
Dogra, Shruti; Thomas, George; Ghosh, Sibasish; Suter, Dieter
2018-05-01
The principle of superposition is an intriguing feature of quantum mechanics, which is regularly exploited in many different circumstances. A recent work [M. Oszmaniec et al., Phys. Rev. Lett. 116, 110403 (2016), 10.1103/PhysRevLett.116.110403] shows that the fundamentals of quantum mechanics restrict the process of superimposing two unknown pure states, even though it is possible to superimpose two quantum states with partial prior knowledge. The prior knowledge imposes geometrical constraints on the choice of input states. We discuss an experimentally feasible protocol to superimpose multiple pure states of a d -dimensional quantum system and carry out an explicit experimental realization for two single-qubit pure states with partial prior information on a two-qubit NMR quantum information processor.
El Eter, Mohamad; Hamzaoui, Bilel; Abou-Hamad, Edy; Pelletier, Jeremie; Basset, Jean-Marie
2013-01-01
Grafting of Zr(NMe2)4 on mesoporous silica SBA-15 afforded selectively well-defined surface species SiOZr(NMe2) (η2NMeCH2). 2D solid-state NMR (1H- 13C HETCOR, Multiple Quantum) experiments have shown a unique structural rearrangement occurring on the immobilised zirconium bis methylamido ligand. © The Royal Society of Chemistry 2013.
Abraham, A.; Prins, R.; Bokhoven, J.A. van; Eck, E.R.H. van; Kentgens, A.P.M.
2006-01-01
A combination of Al-27 magic-angle spinning (MAS)/multiple quantum (MQ)-MAS, C-13-H-1 CPMAS, and C-13-{Al-27} transfer of population in double-resonance (TRAPDOR) nuclear magnetic resonance (NMR) were used for the structural elucidation of the aluminum alkoxides aluminum ethoxide, aluminum
High resolution NMR theory and chemical applications
Becker, Edwin D
2012-01-01
High Resolution NMR: Theory and Chemical Applications discusses the principles and theory of nuclear magnetic resonance and how this concept is used in the chemical sciences. This book is written at an intermediate level, with mathematics used to augment verbal descriptions of the phenomena. This text pays attention to developing and interrelating four approaches - the steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The style of this book is based on the assumption that the reader has an acquaintance with the general principles of quantum mechanics, but no extensive background in quantum theory or proficiency in mathematics is required. This book begins with a description of the basic physics, together with a brief account of the historical development of the field. It looks at the study of NMR in liquids, including high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. This book is intended to assis...
Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy
International Nuclear Information System (INIS)
Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy
2015-01-01
Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), 1 H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1 H– 1 H homonuclear dipolar couplings and narrow 1 H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1 H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1 H– 1 H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical
Quantum key distribution network for multiple applications
Tajima, A.; Kondoh, T.; Ochi, T.; Fujiwara, M.; Yoshino, K.; Iizuka, H.; Sakamoto, T.; Tomita, A.; Shimamura, E.; Asami, S.; Sasaki, M.
2017-09-01
The fundamental architecture and functions of secure key management in a quantum key distribution (QKD) network with enhanced universal interfaces for smooth key sharing between arbitrary two nodes and enabling multiple secure communication applications are proposed. The proposed architecture consists of three layers: a quantum layer, key management layer and key supply layer. We explain the functions of each layer, the key formats in each layer and the key lifecycle for enabling a practical QKD network. A quantum key distribution-advanced encryption standard (QKD-AES) hybrid system and an encrypted smartphone system were developed as secure communication applications on our QKD network. The validity and usefulness of these systems were demonstrated on the Tokyo QKD Network testbed.
Quantum control with NMR methods: Application to quantum simulations
International Nuclear Information System (INIS)
Negrevergne, Camille
2002-01-01
Manipulating information according to quantum laws allows improvements in the efficiency of the way we treat certain problems. Liquid state Nuclear Magnetic Resonance methods allow us to initialize, manipulate and read the quantum state of a system of coupled spins. These methods have been used to realize an experimental small Quantum Information Processor (QIP) able to process information through around hundred elementary operations. One of the main themes of this work was to design, optimize and validate reliable RF-pulse sequences used to 'program' the QIP. Such techniques have been used to run a quantum simulation algorithm for anionic systems. Some experimental results have been obtained on the determination of Eigen energies and correlation function for a toy problem consisting of fermions on a lattice, showing an experimental proof of principle for such quantum simulations. (author) [fr
Storage of multiple single-photon pulses emitted from a quantum dot in a solid-state quantum memory
Tang, Jian-Shun; Zhou, Zong-Quan; Wang, Yi-Tao; Li, Yu-Long; Liu, Xiao; Hua, Yi-Lin; Zou, Yang; Wang, Shuang; He, De-Yong; Chen, Geng; Sun, Yong-Nan; Yu, Ying; Li, Mi-Feng; Zha, Guo-Wei; Ni, Hai-Qiao; Niu, Zhi-Chuan; Li, Chuan-Feng; Guo, Guang-Can
2015-01-01
Quantum repeaters are critical components for distributing entanglement over long distances in presence of unavoidable optical losses during transmission. Stimulated by the Duan–Lukin–Cirac–Zoller protocol, many improved quantum repeater protocols based on quantum memories have been proposed, which commonly focus on the entanglement-distribution rate. Among these protocols, the elimination of multiple photons (or multiple photon-pairs) and the use of multimode quantum memory are demonstrated to have the ability to greatly improve the entanglement-distribution rate. Here, we demonstrate the storage of deterministic single photons emitted from a quantum dot in a polarization-maintaining solid-state quantum memory; in addition, multi-temporal-mode memory with 1, 20 and 100 narrow single-photon pulses is also demonstrated. Multi-photons are eliminated, and only one photon at most is contained in each pulse. Moreover, the solid-state properties of both sub-systems make this configuration more stable and easier to be scalable. Our work will be helpful in the construction of efficient quantum repeaters based on all-solid-state devices. PMID:26468996
Decoherence in large NMR quantum registers
International Nuclear Information System (INIS)
Krojanski, Hans Georg; Suter, Dieter
2006-01-01
Decoherence causes the decay of the quantum information that is stored in highly correlated states during quantum computation. It is thus a limiting factor for all implementations of a quantum computer. Because a scalable quantum computer with hundreds or thousands of qubits is not available yet, experimental data about decoherence rates was restricted to small quantum registers. With solid state nuclear magnetic resonance we create highly correlated multiqubit states that serve as a model quantum register and measure their decay. By measuring the decay as a function of the system size, we determined the scaling of the decoherence rate with the number of qubits. Using the same system, we also used decoupling techniques to reduce the coupling between system and environment and thereby the decoherence rate by more than an order of magnitude, independent of the system size. For the free decay as well as for the decoupled case, we found a relatively weak scaling with system size, which could be fitted to a power law ∝K p with an exponent p≅1/2. This raises the prospect for large-scale quantum computation
Exact non-Markovian master equations for multiple qubit systems: Quantum-trajectory approach
Chen, Yusui; You, J. Q.; Yu, Ting
2014-11-01
A wide class of exact master equations for a multiple qubit system can be explicitly constructed by using the corresponding exact non-Markovian quantum-state diffusion equations. These exact master equations arise naturally from the quantum decoherence dynamics of qubit system as a quantum memory coupled to a collective colored noisy source. The exact master equations are also important in optimal quantum control, quantum dissipation, and quantum thermodynamics. In this paper, we show that the exact non-Markovian master equation for a dissipative N -qubit system can be derived explicitly from the statistical average of the corresponding non-Markovian quantum trajectories. We illustrated our general formulation by an explicit construction of a three-qubit system coupled to a non-Markovian bosonic environment. This multiple qubit master equation offers an accurate time evolution of quantum systems in various domains, and paves the way to investigate the memory effect of an open system in a non-Markovian regime without any approximation.
Determining the parity of a permutation using an experimental NMR qutrit
International Nuclear Information System (INIS)
Dogra, Shruti; Arvind,; Dorai, Kavita
2014-01-01
We present the NMR implementation of a recently proposed quantum algorithm to find the parity of a permutation. In the usual qubit model of quantum computation, it is widely believed that computational speedup requires the presence of entanglement and thus cannot be achieved by a single qubit. On the other hand, a qutrit is qualitatively more quantum than a qubit because of the existence of quantum contextuality and a single qutrit can be used for computing. We use the deuterium nucleus oriented in a liquid crystal as the experimental qutrit. This is the first experimental exploitation of a single qutrit to carry out a computational task. - Highlights: • NMR implementation of a quantum algorithm to determine the parity of a permutation. • Algorithm implemented on a single qutrit. • Computational speedup achieved without quantum entanglement. • Single qutrit shows quantum contextuality
Experimental quantum multimeter and one-qubit fingerprinting
International Nuclear Information System (INIS)
Du Jiangfeng; Zou Ping; Peng Xinhua; Oi, Daniel K. L.; Ekert, Artur; Kwek, L. C.; Oh, C. H.
2006-01-01
There has been much recent effort to realize quantum devices in many different physical systems. Among them, nuclear magnetic resonance (NMR) has been the first to demonstrate nontrivial quantum algorithms with small numbers of qubits and hence is a prototype for the key ingredients needed to build quantum computers. An important building block in many quantum applications is the scattering circuit, which can be used as a quantum multimeter to perform various quantum information processing tasks directly without recourse to quantum tomography. We implement in NMR a three-qubit version of the multimeter and also demonstrate a single-qubit fingerprinting
Quantum Interference and Entanglement Induced by Multiple Scattering of Light
DEFF Research Database (Denmark)
Ott, Johan Raunkjær; Mortensen, Asger; Lodahl, Peter
2010-01-01
We report on the effects of quantum interference induced by the transmission of an arbitrary number of optical quantum states through a multiple-scattering medium. We identify the role of quantum interference on the photon correlations and the degree of continuous variable entanglement between two...... output modes. It is shown that quantum interference survives averaging over all ensembles of disorder and manifests itself as increased photon correlations due to photon antibunching. Furthermore, the existence of continuous variable entanglement correlations in a volume speckle pattern is predicted. Our...
Skyrmion burst and multiple quantum walk in thin ferromagnetic films
International Nuclear Information System (INIS)
Ezawa, Motohiko
2011-01-01
We propose a new type of quantum walk in thin ferromagnetic films. A giant Skyrmion collapses to a singular point in a thin ferromagnetic film, emitting spin waves, when external magnetic field is increased beyond the critical one. After the collapse the remnant is a quantum walker carrying spin S. We determine its time evolution and show the diffusion process is a continuous-time quantum walk. We also analyze an interference of two quantum walkers after two Skyrmion bursts. The system presents a new type of quantum walk for S>1/2, where a quantum walker breaks into 2S quantum walkers. -- Highlights: → A giant Skyrmion collapses to a singular point by applying strong magnetic field. → Quantum walk is realized in thin ferromagnetic films by Skyrmion collapsing. → Quantum walks for S=1/2 and 1 are exact solvable, where S represents the spin. → Quantum walks for >1/2 presents a new type of quantum walks, i.e., 'multiple quantum walks'. → Skyrmion bursts which occur simultaneously exhibit an interference as a manifestation of quantum walk.
Assessing Heterogeneity of Osteolytic Lesions in Multiple Myeloma by 1H HR-MAS NMR Metabolomics
Directory of Open Access Journals (Sweden)
Laurette Tavel
2016-10-01
Full Text Available Multiple myeloma (MM is a malignancy of plasma cells characterized by multifocal osteolytic bone lesions. Macroscopic and genetic heterogeneity has been documented within MM lesions. Understanding the bases of such heterogeneity may unveil relevant features of MM pathobiology. To this aim, we deployed unbiased 1H high-resolution magic-angle spinning (HR-MAS nuclear magnetic resonance (NMR metabolomics to analyze multiple biopsy specimens of osteolytic lesions from one case of pathological fracture caused by MM. Multivariate analyses on normalized metabolite peak integrals allowed clusterization of samples in accordance with a posteriori histological findings. We investigated the relationship between morphological and NMR features by merging morphological data and metabolite profiling into a single correlation matrix. Data-merging addressed tissue heterogeneity, and greatly facilitated the mapping of lesions and nearby healthy tissues. Our proof-of-principle study reveals integrated metabolomics and histomorphology as a promising approach for the targeted study of osteolytic lesions.
Fundamentals of Protein NMR Spectroscopy
Rule, Gordon S
2006-01-01
NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...
Achieving High Accuracy in Calculations of NMR Parameters
DEFF Research Database (Denmark)
Faber, Rasmus
quantum chemical methods have been developed, the calculation of NMR parameters with quantitative accuracy is far from trivial. In this thesis I address some of the issues that makes accurate calculation of NMR parameters so challenging, with the main focus on SSCCs. High accuracy quantum chemical......, but no programs were available to perform such calculations. As part of this thesis the CFOUR program has therefore been extended to allow the calculation of SSCCs using the CC3 method. CC3 calculations of SSCCs have then been performed for several molecules, including some difficult cases. These results show...... vibrations must be included. The calculation of vibrational corrections to NMR parameters has been reviewed as part of this thesis. A study of the basis set convergence of vibrational corrections to nuclear shielding constants has also been performed. The basis set error in vibrational correction...
Gopinath, T.; Veglia, Gianluigi
2015-04-01
Solid-state NMR spectroscopy of proteins is a notoriously low-throughput technique. Relatively low-sensitivity and poor resolution of protein samples require long acquisition times for multidimensional NMR experiments. To speed up data acquisition, we developed a family of experiments called Polarization Optimized Experiments (POE), in which we utilized the orphan spin operators that are discarded in classical multidimensional NMR experiments, recovering them to allow simultaneous acquisition of multiple 2D and 3D experiments, all while using conventional probes with spectrometers equipped with one receiver. POE allow the concatenation of multiple 2D or 3D pulse sequences into a single experiment, thus potentially combining all of the aforementioned advances, boosting the capability of ssNMR spectrometers at least two-fold without the addition of any hardware. In this perspective, we describe the first generation of POE, such as dual acquisition MAS (or DUMAS) methods, and then illustrate the evolution of these experiments into MEIOSIS, a method that enables the simultaneous acquisition of multiple 2D and 3D spectra. Using these new pulse schemes for the solid-state NMR investigation of biopolymers makes it possible to obtain sequential resonance assignments, as well as distance restraints, in about half the experimental time. While designed for acquisition of heteronuclei, these new experiments can be easily implemented for proton detection and coupled with other recent advancements, such as dynamic nuclear polarization (DNP), to improve signal to noise. Finally, we illustrate the application of these methods to microcrystalline protein preparations as well as single and multi-span membrane proteins reconstituted in lipid membranes.
Czech Academy of Sciences Publication Activity Database
Sychrovský, Vladimír; Vacek, Jaroslav; Hobza, Pavel; Žídek, L.; Sklenář, V.; Cremer, D.
2002-01-01
Roč. 106, - (2002), s. 10242-10250 ISSN 1089-5639 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : DNA * help of NMR spin-spin coupling constants * quantum chemical investigation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.765, year: 2002
Physics of quantum computation
International Nuclear Information System (INIS)
Belokurov, V.V.; Khrustalev, O.A.; Sadovnichij, V.A.; Timofeevskaya, O.D.
2003-01-01
In the paper, the modern status of the theory of quantum computation is considered. The fundamental principles of quantum computers and their basic notions such as quantum processors and computational basis states of the quantum Turing machine as well as the quantum Fourier transform are discussed. Some possible experimental realizations on the basis of NMR methods are given
About many-quantum transitions in nuclear magnetic resonance
International Nuclear Information System (INIS)
Saganowski, S.
1982-01-01
A new method of NMR, in which the many-quantum transitions are observed is described. In the method some theoretical aspects of impulsed methods and two-dimensional NMR spectroscopy are taken into account what allows to observe indirectly many-quantum effects. (L.I.)
Solid-state NMR basic principles and practice
Apperley, David C; Hodgkinson, Paul
2014-01-01
Nuclear Magnetic Resonance (NMR) has proved to be a uniquely powerful and versatile tool for analyzing and characterizing chemicals and materials of all kinds. This book focuses on the latest developments and applications for "solid-state" NMR, which has found new uses from archaeology to crystallography to biomaterials and pharmaceutical science research. The book will provide materials engineers, analytical chemists, and physicists, in and out of lab, a survey of the techniques and the essential tools of solid-state NMR, together with a practical guide on applications. In this concise introduction to the growing field of solid-state nuclear magnetic resonance spectroscopy The reader will find: * Basic NMR concepts for solids, including guidance on the spin-1/2 nuclei concept * Coverage of the quantum mechanics aspects of solid state NMR and an introduction to the concept of quadrupolar nuclei * An understanding relaxation, exchange and quantitation in NMR * An analysis and interpretation of NMR data, with e...
Energy Technology Data Exchange (ETDEWEB)
Wang, Liancheng, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Engineering Product Development Pillar (EPD), Singapore University of Technology & Design (SUTD), 8 Somapah Road, Singapore 487372 (Singapore); Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Mind Star (Beijing) Technology Co., Ltd., Zhongguancun South Street, Haidian District, No. 45 Hing Fat Building 1001, Beijing 100872 (China); Liu, Zhiqiang, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn; Tian, Ying Dong; Yi, Xiaoyan; Wang, Junxi; Li, Jinmin; Wang, Guohong [Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Zhang, Zi-Hui, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Key Laboratory of Electronic Materials and Devices of Tianjin, School of Electronics and Information Engineering, Hebei University of Technology, Tianjin 300401 (China)
2016-04-14
The effects of graphene on the optical properties of active system, e.g., the InGaN/GaN multiple quantum wells, are thoroughly investigated and clarified. Here, we have investigated the mechanisms accounting for the photoluminescence reduction for the graphene covered GaN/InGaN multiple quantum wells hybrid structure. Compared to the bare multiple quantum wells, the photoluminescence intensity of graphene covered multiple quantum wells showed a 39% decrease after excluding the graphene absorption losses. The responsible mechanisms have been identified with the following factors: (1) the graphene two dimensional hole gas intensifies the polarization field in multiple quantum wells, thus steepening the quantum well band profile and causing hole-electron pairs to further separate; (2) a lower affinity of graphene compared to air leading to a weaker capability to confine the excited hot electrons in multiple quantum wells; and (3) exciton transfer through non-radiative energy transfer process. These factors are theoretically analysed based on advanced physical models of semiconductor devices calculations and experimentally verified by varying structural parameters, such as the indium fraction in multiple quantum wells and the thickness of the last GaN quantum barrier spacer layer.
FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin
Arjunan, V.; Sakiladevi, S.; Marchewka, M. K.; Mohan, S.
2013-05-01
3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm-1, respectively. 1H and 13C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G**, high level 6-311++G** and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.
Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy
International Nuclear Information System (INIS)
Hanrahan, Michael P.; Fought, Ellie L.; Windus, Theresa L.; Wheeler, Lance M.; Anderson, Nicholas C.
2017-01-01
The chemical and photophysical properties of silicon nanocrystals (Si NCs) are strongly dependent on the chemical composition and structure of their surfaces. Here we use fast magic angle spinning (MAS) and proton detection to enable the rapid acquisition of dipolar and scalar 2D 1 H– 29 Si heteronuclear correlation (HETCOR) solid-state NMR spectra and reveal a molecular picture of hydride-terminated and alkyl-functionalized surfaces of Si NCs produced in a nonthermal plasma. 2D 1 H– 29 Si HETCOR and dipolar 2D 1 H– 1 H multiple-quantum correlation spectra illustrate that resonances from surface mono-, di-, and trihydride groups cannot be resolved, contrary to previous literature assignments. Instead the 2D NMR spectra illustrate that there is large distribution of 1 H and 29 Si chemical shifts for the surface hydride species in both the as-synthesized and functionalized Si NCs. However, proton-detected 1 H– 29 Si refocused INEPT experiments can be used to unambiguously differentiate NMR signals from the different surface hydrides. Varying the 29 Si evolution time in refocused INEPT experiments and fitting the oscillation of the NMR signals allows for the relative populations of the different surface hydrides to be estimated. This analysis confirms that monohydride species are the predominant surface species on the as-synthesized Si NCs. A reduction in the populations of the di- and trihydrides is observed upon functionalization with alkyl groups, consistent with our previous hypothesis that the trihydride, or silyl (*SiH 3 ), group is primarily responsible for initiating surface functionalization reactions. Density functional theory (DFT) calculations were used to obtain quantum chemical structural models of the Si NC surface and reproduce the observed 1 H and 29 Si chemical shifts. Furthermore, the approaches outlined here will be useful to obtain a more detailed picture of surface structures for Si NCs and other hydride-passivated nanomaterials.
International Nuclear Information System (INIS)
Solaimani, M.; Morteza, Izadifard; Arabshahi, H.; Reza, Sarkardehi Mohammad
2013-01-01
In this work, we have studied the effect of the number of the wells, in a multiple quantum wells structure with constant total effective length, on the optical properties of multiple quantum wells like the absorption coefficient and the refractive index by means of compact density matrix approach. GaAs/Al x Ga (1−x) As multiple quantum wells systems was selected as an example. Besides, the effect of varying number of wells on the subband energies, wave functions, number of bound states, and the Fermi energy have been also investigated. Our calculation revealed that the number of wells in a multiple quantum well is a criterion with which we can control the amount of nonlinearity. This study showed that for the third order refractive index change there is two regimes of variations and the critical well number was six. In our calculations, we have used the same wells and barrier thicknesses to construct the multiple quantum wells system. - Highlights: ► OptiOptical Non-Linear. ► Total Effective Length. ► Multiple Quantum Wells System - genetic algorithm ► Schrödinger equation solution. ► Nanostructure.
Energy Technology Data Exchange (ETDEWEB)
Sala, Davide; Giachetti, Andrea; Luchinat, Claudio, E-mail: luchinat@cerm.unifi.it; Rosato, Antonio, E-mail: rosato@cerm.unifi.it [University of Florence, Magnetic Resonance Center (CERM) (Italy)
2016-11-15
The binding of paramagnetic metal ions to proteins produces a number of different effects on the NMR spectra of the system. In particular, when the magnetic susceptibility of the metal ion is anisotropic, pseudocontact shifts (PCSs) arise and can be easily measured. They constitute very useful restraints for the solution structure determination of metal-binding proteins. In this context, there has been great interest in the use of lanthanide(III) ions to induce PCSs in diamagnetic proteins, e.g. through the replacement native calcium(II) ions. By preparing multiple samples in each of which a different ion of the lanthanide series is introduced, it is possible to obtain multiple independent PCS datasets that can be used synergistically to generate protein structure ensembles (typically called bundles). For typical NMR-based determination of protein structure, it is necessary to perform an energetic refinement of such initial bundles to obtain final structures whose geometric quality is suitable for deposition in the PDB. This can be conveniently done by using restrained molecular dynamics simulations (rMD) in explicit solvent. However, there are no available protocols for rMD using multiple PCS datasets as part of the restraints. In this work, we extended the PCS module of the AMBER MD package to handle multiple datasets and tuned a previously developed protocol for NMR structure refinement to achieve consistent convergence with PCS restraints. Test calculations with real experimental data show that this new implementation delivers the expected improvement of protein geometry, resulting in final structures that are of suitable quality for deposition. Furthermore, we observe that also initial structures generated only with traditional restraints can be successfully refined using traditional and PCS restraints simultaneously.
Frequency doubling of an InGaAs multiple quantum wells semiconductor disk laser
Lidan, Jiang; Renjiang, Zhu; Maohua, Jiang; Dingke, Zhang; Yuting, Cui; Peng, Zhang; Yanrong, Song
2018-01-01
We demonstrate a good beam quality 483 nm blue coherent radiation from a frequency doubled InGaAs multiple quantum wells semiconductor disk laser. The gain chip is consisted of 6 repeats of strain uncompensated InGaAs/GaAs quantum wells and 25 pairs of GaAs/AlAs distributed Bragg reflector. A 4 × 4 × 7 mm3 type I phase-matched BBO nonlinear crystal is used in a V-shaped laser cavity for the second harmonic generation, and 210 mW blue output power is obtained when the absorbed pump power is 3.5 W. The M2 factors of the laser beam in x and y directions are about 1.04 and 1.01, respectively. The output power of the blue laser is limited by the relatively small number of the multiple quantum wells, and higher power can be expected by increasing the number of the multiple quantum wells and improving the heat management of the laser.
FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin.
Arjunan, V; Sakiladevi, S; Marchewka, M K; Mohan, S
2013-05-15
3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method. Copyright © 2013 Elsevier B.V. All rights reserved.
NMR data-driven structure determination using NMR-I-TASSER in the CASD-NMR experiment
Energy Technology Data Exchange (ETDEWEB)
Jang, Richard [Huazhong University of Science and Technology, School of Software Engineering (China); Wang, Yan [Huazhong University of Science and Technology, School of Life Science and Technology (China); Xue, Zhidong, E-mail: zdxue@hust.edu.cn [Huazhong University of Science and Technology, School of Software Engineering (China); Zhang, Yang, E-mail: zhng@umich.edu [University of Michigan, Department of Computational Medicine and Bioinformatics (United States)
2015-08-15
NMR-I-TASSER, an adaption of the I-TASSER algorithm combining NMR data for protein structure determination, recently joined the second round of the CASD-NMR experiment. Unlike many molecular dynamics-based methods, NMR-I-TASSER takes a molecular replacement-like approach to the problem by first threading the target through the PDB to identify structural templates which are then used for iterative NOE assignments and fragment structure assembly refinements. The employment of multiple templates allows NMR-I-TASSER to sample different topologies while convergence to a single structure is not required. Retroactive and blind tests of the CASD-NMR targets from Rounds 1 and 2 demonstrate that even without using NOE peak lists I-TASSER can generate correct structure topology with 15 of 20 targets having a TM-score above 0.5. With the addition of NOE-based distance restraints, NMR-I-TASSER significantly improved the I-TASSER models with all models having the TM-score above 0.5. The average RMSD was reduced from 5.29 to 2.14 Å in Round 1 and 3.18 to 1.71 Å in Round 2. There is no obvious difference in the modeling results with using raw and refined peak lists, indicating robustness of the pipeline to the NOE assignment errors. Overall, despite the low-resolution modeling the current NMR-I-TASSER pipeline provides a coarse-grained structure folding approach complementary to traditional molecular dynamics simulations, which can produce fast near-native frameworks for atomic-level structural refinement.
DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients.
Zhao, Li; Pinon, Arthur C; Emsley, Lyndon; Rossini, Aaron J
2017-11-28
Solid-state NMR spectroscopy has become a valuable tool for the characterization of both pure and formulated active pharmaceutical ingredients (APIs). However, NMR generally suffers from poor sensitivity that often restricts NMR experiments to nuclei with favorable properties, concentrated samples, and acquisition of one-dimensional (1D) NMR spectra. Here, we review how dynamic nuclear polarization (DNP) can be applied to routinely enhance the sensitivity of solid-state NMR experiments by one to two orders of magnitude for both pure and formulated APIs. Sample preparation protocols for relayed DNP experiments and experiments on directly doped APIs are detailed. Numerical spin diffusion models illustrate the dependence of relayed DNP enhancements on the relaxation properties and particle size of the solids and can be used for particle size determination when the other factors are known. We then describe the advanced solid-state NMR experiments that have been enabled by DNP and how they provide unique insight into the molecular and macroscopic structure of APIs. For example, with large sensitivity gains provided by DNP, natural isotopic abundance, 13 C- 13 C double-quantum single-quantum homonuclear correlation NMR spectra of pure APIs can be routinely acquired. DNP also enables solid-state NMR experiments with unreceptive quadrupolar nuclei such as 2 H, 14 N, and 35 Cl that are commonly found in APIs. Applications of DNP-enhanced solid-state NMR spectroscopy for the molecular level characterization of low API load formulations such as commercial tablets and amorphous solid dispersions are described. Future perspectives for DNP-enhanced solid-state NMR experiments on APIs are briefly discussed. Copyright © 2017 John Wiley & Sons, Ltd.
Parallel magnetotransport in multiple quantum well structures
International Nuclear Information System (INIS)
Sheregii, E.M.; Ploch, D.; Marchewka, M.; Tomaka, G.; Kolek, A.; Stadler, A.; Mleczko, K.; Strupinski, W.; Jasik, A.; Jakiela, R.
2004-01-01
The results of investigations of parallel magnetotransport in AlGaAs/GaAs and InGaAs/InAlAs/InP multiple quantum wells structures (MQW's) are presented in this paper. The MQW's were obtained by metalorganic vapour phase epitaxy with different shapes of QW, numbers of QW and levels of doping. The magnetotransport measurements were performed in wide region of temperatures (0.5-300 K) and at high magnetic fields up to 30 T (B is perpendicular and current is parallel to the plane of the QW). Three types of observed effects are analyzed: quantum Hall effect and Shubnikov-de Haas oscillations at low temperatures (0.5-6 K) as well as magnetophonon resonance at higher temperatures (77-300 K)
Quantum correlation approach to criticality in the XX spin chain with multiple interaction
Energy Technology Data Exchange (ETDEWEB)
Cheng, W.W., E-mail: weien.cheng@gmail.com [Institute of Signal Processing and Transmission, Nanjing University of Posts and Telecommunication, Nanjing 210003 (China); Department of Physics, Hubei Normal University, Huangshi 435002 (China); Key Lab of Broadband Wireless Communication and Sensor Network Technology, Ministry of Education (China); Shan, C.J. [Department of Physics, Hubei Normal University, Huangshi 435002 (China); Sheng, Y.B.; Gong, L.Y.; Zhao, S.M. [Institute of Signal Processing and Transmission, Nanjing University of Posts and Telecommunication, Nanjing 210003 (China); Key Lab of Broadband Wireless Communication and Sensor Network Technology, Ministry of Education (China)
2012-09-01
We investigate the quantum critical behavior in the XX spin chain with a XZY-YZX type multiple interaction by means of quantum correlation (Concurrence C, quantum discord D{sub Q} and geometric discord D{sub G}). Around the critical point, the values of these quantum correlations and corresponding derivatives are investigated numerically and analytically. The results show that the non-analyticity property of the concurrence cannot signal well the quantum phase transition, but both the quantum discord and geometric discord can characterize the critical behavior in such model exactly.
Kohl, M.; Heitmann, D.; Grambow, P.; Ploog, K.
1988-06-01
Periodic multiple-quantum-well wires have been prepared by etching five-layer quantum-well structures through a holographically prepared mask. The periodicity was 380 nm, the lateral confinement 180 nm, and the quantum-well width 13, nm. The luminescence from these microstructured systems in the frequency regime of the one-electron-one-heavy-hole transition was strongly polarized with the electric field perpendicular to the periodic structure. This effect was caused by the resonantly enhanced emission of quantum-well-exciton (QWE) polaritons. Excitation of QWE polaritons was also observed in reflection measurements on the microstructured samples.
Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance.
Jiang, Min; Wu, Teng; Blanchard, John W; Feng, Guanru; Peng, Xinhua; Budker, Dmitry
2018-06-01
Demonstration of coherent control and characterization of the control fidelity is important for the development of quantum architectures such as nuclear magnetic resonance (NMR). We introduce an experimental approach to realize universal quantum control, and benchmarking thereof, in zero-field NMR, an analog of conventional high-field NMR that features less-constrained spin dynamics. We design a composite pulse technique for both arbitrary one-spin rotations and a two-spin controlled-not (CNOT) gate in a heteronuclear two-spin system at zero field, which experimentally demonstrates universal quantum control in such a system. Moreover, using quantum information-inspired randomized benchmarking and partial quantum process tomography, we evaluate the quality of the control, achieving single-spin control for 13 C with an average fidelity of 0.9960(2) and two-spin control via a CNOT gate with a fidelity of 0.9877(2). Our method can also be extended to more general multispin heteronuclear systems at zero field. The realization of universal quantum control in zero-field NMR is important for quantum state/coherence preparation, pulse sequence design, and is an essential step toward applications to materials science, chemical analysis, and fundamental physics.
FT-IR, NMR SPECTROSCOPIC and QUANTUM MECHANICAL ...
African Journals Online (AJOL)
frequencies, potential energy distribution (PED) data, 1H and 13C NMR chemical shifts of Fc- .... Due to electronegative oxygen atom, C11 appears at the highest frequency field region. The most intense singlet appearing at 69.73 ppm arises.
Quantum correlations induced by multiple scattering of quadrature squeezed light
DEFF Research Database (Denmark)
Lodahl, Peter
2006-01-01
Propagating quadrature squeezed light through a multiple scattering random medium is found to induce pronounced spatial quantum correlations that have no classical analogue. The correlations are revealed in the number of photons transported through the sample that can be measured from the intensity...... fluctuations of the total transmission or reflection. In contrast, no pronounced spatial quantum correlations appear in the quadrature amplitudes where excess noise above the shot noise level is found....
Pecher, Oliver; Mausolf, Bernhard; Lamberts, Kevin; Oligschläger, Dirk; Niewieszol, Carina; Englert, Ulli; Haarmann, Frank
2015-09-28
Complete miscibility of the intermetallic phases (IPs) SrGa2 and BaGa2 forming the solid solution Sr(1-x)Ba(x)Ga2 is shown by means of X-ray diffraction, thermoanalytical and metallographic studies. Regarding the distances of Sr/Ba sites versus substitution degree, a model of isolated substitution centres (ISC) for up to 10% cation substitution is explored to study the influence on the Ga bonding situation. A combined application of NMR spectroscopy and quantum mechanical (QM) calculations proves the electric field gradient (EFG) to be a sensitive measure of different bonding situations. The experimental resolution is boosted by orientation-dependent NMR on magnetically aligned powder samples, revealing in first approximation two different Ga species in the ISC regimes. EFG calculations using superlattice structures within periodic boundary conditions are in fair agreement with the NMR spectroscopy data and are discussed in detail regarding their application on disordered IPs. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Directory of Open Access Journals (Sweden)
P. Chen
2017-03-01
Full Text Available The hole distribution and electroluminescence property improvement by adjusting the relative position between quantum wells and p-doped region in InGaN/GaN multiple-quantum-well structures are experimentally and theoretically investigated. Five designed samples with different barrier layer parameters of multiple-quantum-well structure are grown by MOCVD and then fabricated into devices. The electroluminescence properties of these samples are measured and compared. It is found that the output electroluminescence intensity of samples is enhanced if the position of quantum wells shifts towards p-side, while the output power is reduced if their position is shifted towards the n-side. The theoretical calculation of characteristics of these devices using the simulation program APSYS agrees well with the experimental data, illustrating that the effect of relative position between p-doped region and quantum wells on the improvement of hole distribution and electroluminescence performance is significant, especially for InGaN/GaN multiple-quantum-well devices operated under high injection condition.
Multiple network alignment on quantum computers
Daskin, Anmer; Grama, Ananth; Kais, Sabre
2014-12-01
Comparative analyses of graph-structured datasets underly diverse problems. Examples of these problems include identification of conserved functional components (biochemical interactions) across species, structural similarity of large biomolecules, and recurring patterns of interactions in social networks. A large class of such analyses methods quantify the topological similarity of nodes across networks. The resulting correspondence of nodes across networks, also called node alignment, can be used to identify invariant subgraphs across the input graphs. Given graphs as input, alignment algorithms use topological information to assign a similarity score to each -tuple of nodes, with elements (nodes) drawn from each of the input graphs. Nodes are considered similar if their neighbors are also similar. An alternate, equivalent view of these network alignment algorithms is to consider the Kronecker product of the input graphs and to identify high-ranked nodes in the Kronecker product graph. Conventional methods such as PageRank and HITS (Hypertext-Induced Topic Selection) can be used for this purpose. These methods typically require computation of the principal eigenvector of a suitably modified Kronecker product matrix of the input graphs. We adopt this alternate view of the problem to address the problem of multiple network alignment. Using the phase estimation algorithm, we show that the multiple network alignment problem can be efficiently solved on quantum computers. We characterize the accuracy and performance of our method and show that it can deliver exponential speedups over conventional (non-quantum) methods.
Ganapathy, Vinay; Ramachandran, Ramesh
2017-10-01
The response of a quadrupolar nucleus (nuclear spin with I > 1/2) to an oscillating radio-frequency pulse/field is delicately dependent on the ratio of the quadrupolar coupling constant to the amplitude of the pulse in addition to its duration and oscillating frequency. Consequently, analytic description of the excitation process in the density operator formalism has remained less transparent within existing theoretical frameworks. As an alternative, the utility of the "concept of effective Floquet Hamiltonians" is explored in the present study to explicate the nuances of the excitation process in multilevel systems. Employing spin I = 3/2 as a case study, a unified theoretical framework for describing the excitation of multiple-quantum transitions in static isotropic and anisotropic solids is proposed within the framework of perturbation theory. The challenges resulting from the anisotropic nature of the quadrupolar interactions are addressed within the effective Hamiltonian framework. The possible role of the various interaction frames on the convergence of the perturbation corrections is discussed along with a proposal for a "hybrid method" for describing the excitation process in anisotropic solids. Employing suitable model systems, the validity of the proposed hybrid method is substantiated through a rigorous comparison between simulations emerging from exact numerical and analytic methods.
Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.
Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang
2014-06-01
We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).
Fabrication of InN/InGaN multiple quantum well structures by RF-MBE
Energy Technology Data Exchange (ETDEWEB)
Kurouchi, M.; Muto, D.; Takado, S.; Araki, T.; Nanishi, Y. [Department of Photonics, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Na, H.; Naoi, H. [Center for Promotion of The 21st Century COE Program, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Miyajima, T. [Optoelectronics Laboratory, Materials Laboratories, Sony Corporation, 4-14-1 Asahi, Atsugi, Kanagawa 243-0014 (Japan)
2006-06-15
InN/InGaN multiple quantum well structures have been fabricated on InN templates grown on (0 0 0 1) sapphire substrates by radio-frequency plasma-assisted molecular beam epitaxy. The structures were confirmed by X-ray diffraction, and satellite peaks up to the 3rd order were observed. From InN/InGaN multiple quantum well structures with different well widths, photoluminescence (PL) emission from the well layers was observed at 77 K, and the PL peak energy slightly blueshifted with decreasing the well width. This dependence can be explained by combined effects of quantum size effect, quantum confined Stark effect, and band filling effect. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Quantum theory of dynamic multiple light scattering in fluctuating disordered media
International Nuclear Information System (INIS)
Skipetrov, S. E.
2007-01-01
We formulate a quantum theory of dynamic multiple light scattering in fluctuating disordered media and calculate the fluctuation and the autocorrelation function of the photon number operator for light transmitted through a disordered slab. The effect of disorder on the information capacity of a quantum communication channel operating in a disordered environment is estimated, and the use of squeezed light in diffusing-wave spectroscopy is discussed
Enhancement of optical Kerr effect in quantum-cascade lasers with multiple resonance levels.
Bai, Jing; Citrin, D S
2008-08-18
In this paper, we investigated the optical Kerr lensing effect in quantum-cascade lasers with multiple resonance levels. The Kerr refractive index n2 is obtained through the third-order susceptibility at the fundamental frequency chi(3)( omega; omega, omega,-omega). Resonant two-photon processes are found to have almost equal contributions to chi(3)( omega; omega, omega,-omega) as the single-photon processes, which result in the predicted enhancement of the positive nonlinear (Kerr) refractive index, and thus may enhance mode-locking of quantum-cascade lasers. Moreover, we also demonstrate an isospectral optimization strategy for further improving n2 through the band-structure design, in order to boost the multimode performance of quantum-cascade lasers. Simulation results show that the optimized stepwise multiple-quantum-well structure has n2 approximately 10-8 cm2/W, a twofold enhancement over the original flat quantum-well structure. This leads to a refractive-index change (delta)n of about 0.01, which is at the upper bound of those reported for typical Kerr medium. This stronger Kerr refractive index may be important for quantum-cascade lasers ultimately to demonstrate self-mode-locking.
Electron-electron interaction in Multiple Quantum Wells
Zybert, M.; Marchewka, M.; Tomaka, G.; Sheregii, E. M.
2012-07-01
The complex investigation of the magneto-transport effects in structures containing multiple quantum well (MQWs) based on the GaAs/AlGaAs-heterostructures has been performed. The MQWs investigated have different electron densities in QWs. The parameters of 2DEG in MQWs were determined from the data of the Integer Quantum Hall Effect (IQHE) and Shubnikov-de Haas oscillations (SdH) observed at low temperatures (0.6-4.2 K). The method of calculation of the electron states energies in MQWs has been developed which is based on the splitting of these states due to the exchange interaction (SAS-splitting, see D. Płoch et al., Phys. Rev. B 79 (2009) 195434) including the screening of this interaction. The IQHE and SdH observed in these multilayer structures with the third degree of freedom for electrons are interpreted from this.
An extrapolation scheme for solid-state NMR chemical shift calculations
Nakajima, Takahito
2017-06-01
Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.
Predicting Fuel Ignition Quality Using 1H NMR Spectroscopy and Multiple Linear Regression
Abdul Jameel, Abdul Gani
2016-09-14
An improved model for the prediction of ignition quality of hydrocarbon fuels has been developed using 1H nuclear magnetic resonance (NMR) spectroscopy and multiple linear regression (MLR) modeling. Cetane number (CN) and derived cetane number (DCN) of 71 pure hydrocarbons and 54 hydrocarbon blends were utilized as a data set to study the relationship between ignition quality and molecular structure. CN and DCN are functional equivalents and collectively referred to as D/CN, herein. The effect of molecular weight and weight percent of structural parameters such as paraffinic CH3 groups, paraffinic CH2 groups, paraffinic CH groups, olefinic CH–CH2 groups, naphthenic CH–CH2 groups, and aromatic C–CH groups on D/CN was studied. A particular emphasis on the effect of branching (i.e., methyl substitution) on the D/CN was studied, and a new parameter denoted as the branching index (BI) was introduced to quantify this effect. A new formula was developed to calculate the BI of hydrocarbon fuels using 1H NMR spectroscopy. Multiple linear regression (MLR) modeling was used to develop an empirical relationship between D/CN and the eight structural parameters. This was then used to predict the DCN of many hydrocarbon fuels. The developed model has a high correlation coefficient (R2 = 0.97) and was validated with experimentally measured DCN of twenty-two real fuel mixtures (e.g., gasolines and diesels) and fifty-nine blends of known composition, and the predicted values matched well with the experimental data.
Detection of electromagnetic radiation using micromechanical multiple quantum wells structures
Datskos, Panagiotis G [Knoxville, TN; Rajic, Slobodan [Knoxville, TN; Datskou, Irene [Knoxville, TN
2007-07-17
An apparatus and method for detecting electromagnetic radiation employs a deflectable micromechanical apparatus incorporating multiple quantum wells structures. When photons strike the quantum-well structure, physical stresses are created within the sensor, similar to a "bimetallic effect." The stresses cause the sensor to bend. The extent of deflection of the sensor can be measured through any of a variety of conventional means to provide a measurement of the photons striking the sensor. A large number of such sensors can be arranged in a two-dimensional array to provide imaging capability.
Studies of metal-biomolecule systems in liquids with beta-detected NMR
Walczak, Michal
2017-01-01
My internship took place within a small research team funded via the European Research Council (ERC Starting Grant: Beta-Drop NMR) at ISOLDE. It was devoted to laser spin-polarization and beta-detected NMR techniques and their future applications in chemistry and biology. I was involved in the design and tests of the beta-NMR spectrometer which will be used in the upcoming experiments. In this way I have been exposed to many topics in physics (atomic and nuclear physics), experimental techniques (vacuum technology, lasers, beta detectors, electronics, DAQ software), as well as chemistry and biology (NMR on metal ions, metal ion binding to biomolecules, quantum chemistry calculations).
Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods
Energy Technology Data Exchange (ETDEWEB)
Bingol, Kerem
2018-04-18
Metabolomics has made significant progress in multiple fronts in the last 18 months. This minireview aimed to give an overview of these advancements in the light of their contribution to targeted and untargeted metabolomics. New computational approaches have emerged to overcome manual absolute quantitation step of metabolites in 1D 1H NMR spectra. This provides more consistency between inter-laboratory comparisons. Integration of 2D NMR metabolomics databases under a unified web server allowed very accurate identification of the metabolites that have been catalogued in these databases. For the remaining uncatalogued and unknown metabolites, new cheminformatics approaches have been developed by combining NMR and mass spectrometry. These hybrid NMR/MS approaches accelerated the identification of unknowns in untargeted studies, and now they are allowing to profile ever larger number of metabolites in application studies.
Classical Logic and Quantum Logic with Multiple and Common Lattice Models
Directory of Open Access Journals (Sweden)
Mladen Pavičić
2016-01-01
Full Text Available We consider a proper propositional quantum logic and show that it has multiple disjoint lattice models, only one of which is an orthomodular lattice (algebra underlying Hilbert (quantum space. We give an equivalent proof for the classical logic which turns out to have disjoint distributive and nondistributive ortholattices. In particular, we prove that both classical logic and quantum logic are sound and complete with respect to each of these lattices. We also show that there is one common nonorthomodular lattice that is a model of both quantum and classical logic. In technical terms, that enables us to run the same classical logic on both a digital (standard, two-subset, 0-1-bit computer and a nondigital (say, a six-subset computer (with appropriate chips and circuits. With quantum logic, the same six-element common lattice can serve us as a benchmark for an efficient evaluation of equations of bigger lattice models or theorems of the logic.
Segnorile, H H; Zamar, R C
2013-10-21
An experimental study of NMR spin decoherence in nematic liquid crystals is presented. Decoherence dynamics can be put in evidence by means of refocusing experiments of the dipolar interactions. The experimental technique used in this work is based on the MREV8 pulse sequence. The aim of the work is to detect the main features of the irreversible quantum decoherence in liquid crystals, on the basis of the theory presented by the authors recently. The focus is laid on experimentally probing the eigen-selection process in the intermediate time scale, between quantum interference of a closed system and thermalization, as a signature of the quantum spin decoherence of the open quantum system, as well as on quantifying the effects of non-idealities as possible sources of signal decays which could mask the intrinsic decoherence. In order to contrast experiment and theory, the theory was adapted to obtain the decoherence function corresponding to the MREV8 reversion experiments. Non-idealities of the experimental setting, like external field inhomogeneity, pulse misadjustments, and the presence of non-reverted spin interaction terms are analysed in detail within this framework, and their effects on the observed signal decay are numerically estimated. It is found that though all these non-idealities could in principle affect the evolution of the spin dynamics, their influence can be mitigated and they do not present the characteristic behaviour of the irreversible spin decoherence. As unique characteristic of decoherence, the experimental results clearly show the occurrence of eigen-selectivity in the intermediate timescale, in complete agreement with the theoretical predictions. We conclude that the eigen-selection effect is the fingerprint of decoherence associated with a quantum open spin system in liquid crystals. Besides, these features of the results account for the quasi-equilibrium states of the spin system, which were observed previously in these mesophases, and
The structure of poly(carbonsuboxide) on the atomic scale: a solid-state NMR study.
Schmedt auf der Günne, Jörn; Beck, Johannes; Hoffbauer, Wilfried; Krieger-Beck, Petra
2005-07-18
In this contribution we present a study of the structure of amorphous poly(carbonsuboxide) (C3O2)x by 13C solid-state NMR spectroscopy supported by infrared spectroscopy and chemical analysis. Poly(carbonsuboxide) was obtained by polymerization of carbonsuboxide C3O2, which in turn was synthesized from malonic acid bis(trimethylsilylester). Two different 13C labeling schemes were applied to probe inter- and intramonomeric bonds in the polymer by dipolar solid-state NMR methods and also to allow quantitative 13C MAS NMR spectra. Four types of carbon environments can be distinguished in the NMR spectra. Double-quantum and triple-quantum 2D correlation experiments were used to assign the observed peaks using the through-space and through-bond dipolar coupling. In order to obtain distance constraints for the intermonomeric bonds, double-quantum constant-time experiments were performed. In these experiments an additional filter step was applied to suppress contributions from not directly bonded 13C,13C spin pairs. The 13C NMR intensities, chemical shifts, connectivities and distances gave constraints for both the polymerization mechanism and the short-range order of the polymer. The experimental results were complemented by bond lengths predicted by density functional theory methods for several previously suggested models. Based on the presented evidence we can unambiguously exclude models based on gamma-pyronic units and support models based on alpha-pyronic units. The possibility of planar ladder- and bracelet-like alpha-pyronic structures is discussed.
Classical and quantum molecular dynamics in NMR spectra
Szymański, Sławomir
2018-01-01
The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...
International Nuclear Information System (INIS)
Piantavini, Mário S.; Gonçalves, Alan G.; Trindade, Ângela C.L.B.; Noseda, Miguel D.; Mercê, Ana L.R.; Pontarolo, Roberto; Machado, Antonio E.H.
2017-01-01
Kojic acid (KA) is an organic acid widely used in pharmaceutical industry, mainly as a skin lightening agent. Based on the ability of KA to form complexes with ions, we found the most possible kind of complex formed with cation aluminum. KA-Al 3+ complex structures were studied using potentiometric and spectrophotometric (UV) titrations, FTIR and 13 C NMR. The electronic spectroscopy showed that the KA-Al 3+ complexes absorb at higher wavelengths (λ max = 305 nm) than do the non-complexed KA (λ max = 269 nm), confirming complexation. The IR spectra of KA complexed and not complexed allowed to correlate the changes in the absorption of enol and carbonyl groups in absence and presence of Al 3+ in aqueous solutions. The complexation suggested by the potentiometric titration and FTIR spectroscopy are in accordance with the data obtained from NMR results. Calculations based on quantum mechanics were utilized to understand the differences found in the non complexed and complexed KAH electronic spectra. (author)
Estimating the time evolution of NMR systems via a quantum-speed-limit-like expression
Villamizar, D. V.; Duzzioni, E. I.; Leal, A. C. S.; Auccaise, R.
2018-05-01
Finding the solutions of the equations that describe the dynamics of a given physical system is crucial in order to obtain important information about its evolution. However, by using estimation theory, it is possible to obtain, under certain limitations, some information on its dynamics. The quantum-speed-limit (QSL) theory was originally used to estimate the shortest time in which a Hamiltonian drives an initial state to a final one for a given fidelity. Using the QSL theory in a slightly different way, we are able to estimate the running time of a given quantum process. For that purpose, we impose the saturation of the Anandan-Aharonov bound in a rotating frame of reference where the state of the system travels slower than in the original frame (laboratory frame). Through this procedure it is possible to estimate the actual evolution time in the laboratory frame of reference with good accuracy when compared to previous methods. Our method is tested successfully to predict the time spent in the evolution of nuclear spins 1/2 and 3/2 in NMR systems. We find that the estimated time according to our method is better than previous approaches by up to four orders of magnitude. One disadvantage of our method is that we need to solve a number of transcendental equations, which increases with the system dimension and parameter discretization used to solve such equations numerically.
Efficiency dip observed with InGaN-based multiple quantum well solar cells
Lai, Kunyu; Lin, G. J.; Wu, Yuhrenn; Tsai, Menglun; He, Jr-Hau
2014-01-01
The dip of external quantum efficiency (EQE) is observed on In0.15Ga0.85N/GaN multiple quantum well (MQW) solar cells upon the increase of incident optical power density. With indium composition increased to 25%, the EQE dip becomes much less noticeable. The composition dependence of EQE dip is ascribed to the competition between radiative recombination and photocurrent generation in the active region, which are dictated by quantum-confined Stark effect (QCSE) and composition fluctuation in the MQWs.
Harmonic Quantum Coherence of Multiple Excitons in PbS/CdS Core-Shell Nanocrystals
Tahara, Hirokazu; Sakamoto, Masanori; Teranishi, Toshiharu; Kanemitsu, Yoshihiko
2017-12-01
The generation and recombination dynamics of multiple excitons in nanocrystals (NCs) have attracted much attention from the viewpoints of fundamental physics and device applications. However, the quantum coherence of multiple exciton states in NCs still remains unclear due to a lack of experimental support. Here, we report the first observation of harmonic dipole oscillations in PbS/CdS core-shell NCs using a phase-locked interference detection method for transient absorption. From the ultrafast coherent dynamics and excitation-photon-fluence dependence of the oscillations, we found that multiple excitons cause the harmonic dipole oscillations with ω , 2 ω , and 3 ω oscillations, even though the excitation pulse energy is set to the exciton resonance frequency, ω . This observation is closely related to the quantum coherence of multiple exciton states in NCs, providing important insights into multiple exciton generation mechanisms.
Differential multiple quantum relaxation caused by chemical exchange outside the fast exchange limit
International Nuclear Information System (INIS)
Wang Chunyu; Palmer, Arthur G.
2002-01-01
Differential relaxation of multiple quantum coherences is a signature for chemical exchange processes in proteins. Previous analyses of experimental data have used theoretical descriptions applicable only in the limit of fast exchange. Theoretical expressions for differential relaxation rate constants that are accurate outside fast exchange are presented for two-spin-system subject to two-site chemical exchange. The theoretical expressions are validated using experimental results for 15 N- 1 H relaxation in basic pancreatic trypsin inhibitor. The new theoretical expression is valuable for identification and characterization of exchange processes in proteins using differential relaxation of multiple quantum coherences
Multiple-event probability in general-relativistic quantum mechanics. II. A discrete model
International Nuclear Information System (INIS)
Mondragon, Mauricio; Perez, Alejandro; Rovelli, Carlo
2007-01-01
We introduce a simple quantum mechanical model in which time and space are discrete and periodic. These features avoid the complications related to continuous-spectrum operators and infinite-norm states. The model provides a tool for discussing the probabilistic interpretation of generally covariant quantum systems, without the confusion generated by spurious infinities. We use the model to illustrate the formalism of general-relativistic quantum mechanics, and to test the definition of multiple-event probability introduced in a companion paper [Phys. Rev. D 75, 084033 (2007)]. We consider a version of the model with unitary time evolution and a version without unitary time evolution
Memory-assisted quantum key distribution resilient against multiple-excitation effects
Lo Piparo, Nicolò; Sinclair, Neil; Razavi, Mohsen
2018-01-01
Memory-assisted measurement-device-independent quantum key distribution (MA-MDI-QKD) has recently been proposed as a technique to improve the rate-versus-distance behavior of QKD systems by using existing, or nearly-achievable, quantum technologies. The promise is that MA-MDI-QKD would require less demanding quantum memories than the ones needed for probabilistic quantum repeaters. Nevertheless, early investigations suggest that, in order to beat the conventional memory-less QKD schemes, the quantum memories used in the MA-MDI-QKD protocols must have high bandwidth-storage products and short interaction times. Among different types of quantum memories, ensemble-based memories offer some of the required specifications, but they typically suffer from multiple excitation effects. To avoid the latter issue, in this paper, we propose two new variants of MA-MDI-QKD both relying on single-photon sources for entangling purposes. One is based on known techniques for entanglement distribution in quantum repeaters. This scheme turns out to offer no advantage even if one uses ideal single-photon sources. By finding the root cause of the problem, we then propose another setup, which can outperform single memory-less setups even if we allow for some imperfections in our single-photon sources. For such a scheme, we compare the key rate for different types of ensemble-based memories and show that certain classes of atomic ensembles can improve the rate-versus-distance behavior.
The Over-Barrier Resonant States and Multi-Channel Scattering in Multiple Quantum Wells
Directory of Open Access Journals (Sweden)
A Polupanov
2016-09-01
Full Text Available We demonstrate an explicit numerical method for accurate calculation of the scattering matrix and its poles, and apply this method to describe the multi-channel scattering in the multiple quantum-wells structures. The S-matrix is continued analytically to the unphysical region of complex energy values. Results of calculations show that there exist one or more S-matrix poles, corresponding to the over-barrier resonant states critical for the effect of the absolute reflection of holes in the energy range where only the heavy ones may propagate over barriers in a structure. Light- and heavy-hole states are described by the Luttinger Hamiltonian matrix. In contrast to the single quantum-well case, at some parameters of a multiple quantum-wells structure the number of S-matrix poles may exceed that of the absolute reflection peaks, and at different values of parameters the absolute reflection peak corresponds to different resonant states. The imaginary parts of the S-matrix poles and hence the lifetimes of resonant states as well as the widths of resonant peaks of absolute reflection depend drastically on the quantum-well potential depth. In the case of shallow quantum wells there is in fact a long-living over-barrier resonant hole state.
Nuclear magnetic resonance (NMR) tomography
International Nuclear Information System (INIS)
Skalpe, I.O.
1984-01-01
A brief survey of the working principle of the NMR technique in diagnostical medicine is given. Its clinical usefulness for locating tumors, diagnosing various other diseases, such as some mental illnesses and multiple sclerosis, and its possibilities for studying biochemical processes in vivo are mentioned. The price of NMR image scanners and the problems of the strong magnetic field around the machines are mentioned
Quantum optics in multiple scattering random media
DEFF Research Database (Denmark)
Lodahl, Peter; Lagendijk, Ad
2005-01-01
Quantum Optics in Multiple Scattering Random Media Peter Lodahl Research Center COM, Technical University of Denmark, Dk-2800 Lyngby, Denmark. Coherent transport of light in a disordered random medium has attracted enormous attention both from a fundamental and application point of view. Coherent......-tions that should be readily attainable experimentally is devised. Figure 1. Inverse total transmission of shot noise (left) and technical noise (right) as a function of the thickness of the ran-dom medium. The experimental data are well explained by theory (curves). [1] J. Tworzydlo and C.W.J. Beenakker, Phys. Rev...
International Nuclear Information System (INIS)
Grudka, Andrzej; Horodecki, Pawel
2010-01-01
We analyze quantum network primitives which are entanglement breaking. We show superadditivity of quantum and classical capacity regions for quantum multiple-access channels and the quantum butterfly network. Since the effects are especially visible at high noise they suggest that quantum information effects may be particularly helpful in the case of the networks with occasional high noise rates. The present effects provide a qualitative borderline between superadditivities of bipartite and multipartite systems.
International Nuclear Information System (INIS)
Kim, Je Won; Lee, Kyu Han; Hong, Sangsu
2007-01-01
The structural and electrical properties of InN/GaN multiple quantum wells, which were grown by metalorganic chemical vapor deposition, were characterized by transmission electron microscopy (TEM) and electroluminescence measurements. From the TEM micrographs, it was shown that the well layer was grown like a quantum dot. The well layer is expected to be the nano-size structures in the InN multiple quantum well layers. The multi-photon confocal laser scanning microscopy was used to investigate the optical properties of the light emitting diode (LED) structures with InN active layers. It was found that the two-photon excitation was possible in InN system. The pit density was measured by using the far-field optical technique. In the varied current conditions, the blue LED with the InN multiple quantum well structures did not have the wavelength shift. With this result, we can expect that the white LEDs with the InN multiple quantum well structures do not show the color temperature changes with the variations of applied currents
NMR-Assisted Structure Elucidation of an Anticancer Steroid-β-Enaminone Derivative
Directory of Open Access Journals (Sweden)
Donald Poirier
2017-11-01
Full Text Available The fortuitous modification of a quinoline-proline-piperazine side chain linked to a steroid in the presence of lithium (trimethylsilyl acetylide has generated an unknown product that is more active than its precursor. After having characterized two β-enaminones (two-carbon homologation compounds that were generated from a simplified model side chain, we have identified the unknown product as being the β-enaminone steroid derivative 1. NMR analysis, especially two-dimensional (2D experiments (correlation spectroscopy (COSY, NOE spectroscopy (NOESY, heteronuclear single-quantum correlation (HSQC and heteronuclear multiple-bond correlation (HMBC provided crucial information that was found essential in the characterization of enaminone 1. We also proposed a mechanism to rationalize the formation of this biologically active compound.
Resonant Rayleigh scattering of exciton-polaritons in multiple quantum wells
DEFF Research Database (Denmark)
Malpuech, Guillaume; Kavokin, Alexey; Langbein, Wolfgang Werner
2000-01-01
A theoretical concept of resonant Rayleigh scattering (RRS) of exciton-polaritons in multiple quantum wells (QWs) is presented. The optical coupling between excitons in different QWs can strongly affect the RRS dynamics, giving rise to characteristic temporal oscillations on a picosecond scale....... Bragg and anti-Bragg arranged QW structures with the same excitonic parameters are predicted to have drastically different RRS spectra. Experimental data on the RRS from multiple QWs show the predicted strong temporal oscillations at small scattering angles, which are well explained by the presented...
Quantum partial search for uneven distribution of multiple target items
Zhang, Kun; Korepin, Vladimir
2018-06-01
Quantum partial search algorithm is an approximate search. It aims to find a target block (which has the target items). It runs a little faster than full Grover search. In this paper, we consider quantum partial search algorithm for multiple target items unevenly distributed in a database (target blocks have different number of target items). The algorithm we describe can locate one of the target blocks. Efficiency of the algorithm is measured by number of queries to the oracle. We optimize the algorithm in order to improve efficiency. By perturbation method, we find that the algorithm runs the fastest when target items are evenly distributed in database.
Quantum erasers and probing classifications of entanglement via nuclear magnetic resonance
International Nuclear Information System (INIS)
Teklemariam, G.; Fortunato, E.M.; Pravia, M.A.; Sharf, Y.; Havel, T.F.; Cory, D.G.; Bhattaharyya, A.; Hou, J.
2002-01-01
We report the implementation of two- and three-spin quantum erasers using nuclear magnetic resonance (NMR). Quantum erasers provide a means of manipulating quantum entanglement, an important resource for quantum information processing. Here, we first use a two-spin system to illustrate the essential features of quantum erasers. The extension to a three-spin 'disentanglement eraser' shows that entanglement in a subensemble can be recovered if a proper measurement of the ancillary system is carried out. Finally, we use the same pair of orthogonal decoherent operations used in quantum erasers to probe the two classes of entanglement in tripartite quantum systems: the Greenberger-Horne-Zeilinger state and the W state. A detailed presentation is given of the experimental decoherent control methods that emulate the loss of phase information in strong measurements, and the use of NMR decoupling techniques to implement partial trace operations
Variable-temperature NMR and conformational analysis of Oenothein B
International Nuclear Information System (INIS)
Santos, Suzana C.; Carvalho, Ariadne G.; Fortes, Gilmara A.C.; Ferri, Pedro H.; Oliveira, Anselmo E. de
2014-01-01
Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)
Variable-temperature NMR and conformational analysis of Oenothein B
Energy Technology Data Exchange (ETDEWEB)
Santos, Suzana C.; Carvalho, Ariadne G.; Fortes, Gilmara A.C.; Ferri, Pedro H.; Oliveira, Anselmo E. de, [Universidade Federal de Goias (UFGO), Goiania, GO (Brazil). Instituto de Quimica
2014-02-15
Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)
International Nuclear Information System (INIS)
Oksengendler, B. L.; Turaeva, N. N.; Uralov, I.; Marasulov, M. B.
2012-01-01
The effect of multiple exciton generation is analyzed based on statistical physics, quantum mechanics, and synergetics. Statistical problems of the effect of multiple exciton generation (MEG) are broadened and take into account not only exciton generation, but also background excitation. The study of the role of surface states of quantum dots is based on the synergy of self-catalyzed electronic reactions. An analysis of the MEG mechanism is based on the idea of electronic shaking using the sudden perturbation method in quantum mechanics. All of the above-mentioned results are applied to the problem of calculating the limiting efficiency to transform solar energy into electric energy. (authors)
A software framework for analysing solid-state MAS NMR data
International Nuclear Information System (INIS)
Stevens, Tim J.; Fogh, Rasmus H.; Boucher, Wayne; Higman, Victoria A.; Eisenmenger, Frank; Bardiaux, Benjamin; Rossum, Barth-Jan van; Oschkinat, Hartmut; Laue, Ernest D.
2011-01-01
Solid-state magic-angle-spinning (MAS) NMR of proteins has undergone many rapid methodological developments in recent years, enabling detailed studies of protein structure, function and dynamics. Software development, however, has not kept pace with these advances and data analysis is mostly performed using tools developed for solution NMR which do not directly address solid-state specific issues. Here we present additions to the CcpNmr Analysis software package which enable easier identification of spinning side bands, straightforward analysis of double quantum spectra, automatic consideration of non-uniform labelling schemes, as well as extension of other existing features to the needs of solid-state MAS data. To underpin this, we have updated and extended the CCPN data model and experiment descriptions to include transfer types and nomenclature appropriate for solid-state NMR experiments, as well as a set of experiment prototypes covering the experiments commonly employed by solid-sate MAS protein NMR spectroscopists. This work not only improves solid-state MAS NMR data analysis but provides a platform for anyone who uses the CCPN data model for programming, data transfer, or data archival involving solid-state MAS NMR data.
Relative Configuration of Natural Products Using NMR Chemical Shifts
By comparing calculated with experimental NMR chemical shifts, we were able to determine the relative configurations of three monoterpene diastereomers produced by the walkingstick Anisomorpha buprestoides. The combined RMSDs of both 1H and 13C quantum chemically calculated shifts were able to predi...
Faraday rotation in multiple quantum wells of GaAs/AlGaAs
International Nuclear Information System (INIS)
Dudziak, E.; Bozym, J.; Prochnik, D.; Wasilewski, Z.R.
1996-01-01
We report on the results of first measurements on the Faraday rotation of modulated n-doped multiple quantum wells of GaAs/Al x Ga 1-x As (x = 0.312). The measurements have been performed in the magnetic fields up to 13 T at the temperature of 2 K, in the spectral region of interband transitions. A rich structure of magneto-excitons has been found in the measured spectra. Faraday rotation (phase) measurements are proposed as an alternative method to the photoluminescence excitation for investigations of magneto-excitons in quantum wells. The dependence of measured Faraday rotation on magnetic field and hypothetical connections with quantum Hall effect are also discussed. (author)
International Nuclear Information System (INIS)
Martineau, C.; Fayon, F.; Suchomel, M.R.; Allix, M.; Massiot, D.; Taulelle, F.
2011-01-01
The room temperature structure of Ba 5 Al 3 F 19 has been solved using electron microscopy and synchrotron powder diffraction data. One-dimensional (1D) 27 Al and ultrafast magic-angle-spinning (MAS) 19 F NMR spectra have been recorded and are in agreement with the proposed structural model for Ba 5 Al 3 F 19 . The 19 F isotropic chemical shift and 27 Al quadrupolar parameters have been calculated using the CASTEP code from the experimental and density functional theory geometry-optimized structures. After optimization, the calculated NMR parameters of both the 19 F and 27 Al nuclei show improved consistency with the experimental values, demonstrating that the geometry optimization step is necessary to obtain more accurate and reliable structural data. This also enables a complete and unambiguous assignment of the 19 F MAS NMR spectrum of Ba 5 Al 3 F 19 . Variable-temperature 1D MAS 19 F NMR experiments have been carried out, showing the occurrence of fluorine ion mobility. Complementary insights were obtained from both two-dimensional (2D) exchange and 2D double-quantum dipolar recoupling NMR experiments, and a detailed analysis of the anionic motion in Ba 5 Al 3 F 19 is proposed, including the distinction between reorientational processes and chemical exchange involving bond breaking and re-formation.
NMR relaxation and phase transitions in solid methane and deuterated derivatives
International Nuclear Information System (INIS)
Putten, D. van der.
1984-01-01
This thesis describes an investigation of properties of solid methane at high pressure (till 10 kbar) with temperatures ranging from 2 until 100 K. The high inverse moment of inertia of the molecule combined with low ordering potentials gives rise to properties for which quantum effects play an important role: e.g. the transition temperature to a partially ordered phase shows an isotope effect of 35% when CH 4 protons are substituted by deuterons. Interpretation of NMR properties of solid methane also show quantum effects. First, a helium cryostat is developed and described and NMR results for CH 4 , CH 2 D 2 and CD 4 are given. The influence of discrete tunnel states on the spin-lattice relaxation is studied theoretically. Application of group theory has simplified the calculations considerably. (G.J.P.)
International Nuclear Information System (INIS)
Lu Dawei; Peng Xinhua; Du Jiangfeng; Zhu Jing; Zou Ping; Yu Yihua; Zhang Shanmin; Chen Qun
2010-01-01
An important quantum search algorithm based on the quantum random walk performs an oracle search on a database of N items with O(√(phN)) calls, yielding a speedup similar to the Grover quantum search algorithm. The algorithm was implemented on a quantum information processor of three-qubit liquid-crystal nuclear magnetic resonance (NMR) in the case of finding 1 out of 4, and the diagonal elements' tomography of all the final density matrices was completed with comprehensible one-dimensional NMR spectra. The experimental results agree well with the theoretical predictions.
Multiple quantum phase transitions and superconductivity in Ce-based heavy fermions.
Weng, Z F; Smidman, M; Jiao, L; Lu, Xin; Yuan, H Q
2016-09-01
Heavy fermions have served as prototype examples of strongly-correlated electron systems. The occurrence of unconventional superconductivity in close proximity to the electronic instabilities associated with various degrees of freedom points to an intricate relationship between superconductivity and other electronic states, which is unique but also shares some common features with high temperature superconductivity. The magnetic order in heavy fermion compounds can be continuously suppressed by tuning external parameters to a quantum critical point, and the role of quantum criticality in determining the properties of heavy fermion systems is an important unresolved issue. Here we review the recent progress of studies on Ce based heavy fermion superconductors, with an emphasis on the superconductivity emerging on the edge of magnetic and charge instabilities as well as the quantum phase transitions which occur by tuning different parameters, such as pressure, magnetic field and doping. We discuss systems where multiple quantum critical points occur and whether they can be classified in a unified manner, in particular in terms of the evolution of the Fermi surface topology.
Poptani, Harish; Bansal, Navin; Graham, Robert A; Mancuso, Anthony; Nelson, David S; Glickson, Jerry D
2003-04-01
The purpose of this study was to develop a reliable, noninvasive method for early detection of tumor response to therapy that would facilitate optimization of treatment regimens to the needs of the individual patient. In the present study, the effects of cyclophosphamide (Cp, a widely used alkylating agent) were monitored in a murine radiation induced fibrosarcoma (RIF-1) using in vivo (1)H NMR spectroscopy and imaging to evaluate the potential of these techniques towards early detection of treatment response. Steady-state lactate levels and Gd-DTPA uptake kinetics were measured using selective multiple quantum coherence (Sel-MQC) transfer spectroscopy and dynamic contrast enhanced imaging, respectively in RIF-1 tumors before, 24 and 72 h after 300 mg/kg of Cp administration. High-resolution (1)H NMR spectra of perchloric acid extracts of the tumor were correlated with lactate and glucose concentrations determined enzymatically. In vivo NMR experiments showed a decrease in steady-state lactate to water ratios (5.4 +/- 1.6 to 0.6 +/- 0.5, p < 0.05) and an increase in Gd-DTPA uptake kinetics following treatment response. The data indicate that decreases in lactate result from decreased glycolytic metabolism and an increase in tumor perfusion/permeability. Perchloric acid extracts confirmed the lower lactate levels seen in vivo in treated tumors and also indicated a higher glycerophosphocholine/phosphocholine (GPC/PC) integrated intensity ratio (1.39 +/- 0.09 vs 0.97 +/- 0.04, p < 0.01), indicative of increased membrane degradation following Cp treatment. Steady-state lactate levels provide metabolic information that correlates with changes in tumor physiology measured by Gd-DTPA uptake kinetics with high spatial and temporal resolution. Both of these parameters may be useful for monitoring early tumor response to therapy. Copyright 2003 John Wiley & Sons, Ltd.
Sumowski, Chris Vanessa; Hanni, Matti; Schweizer, Sabine; Ochsenfeld, Christian
2014-01-14
The structural sensitivity of NMR chemical shifts as computed by quantum chemical methods is compared to a variety of empirical approaches for the example of a prototypical peptide, the 38-residue kaliotoxin KTX comprising 573 atoms. Despite the simplicity of empirical chemical shift prediction programs, the agreement with experimental results is rather good, underlining their usefulness. However, we show in our present work that they are highly insensitive to structural changes, which renders their use for validating predicted structures questionable. In contrast, quantum chemical methods show the expected high sensitivity to structural and electronic changes. This appears to be independent of the quantum chemical approach or the inclusion of solvent effects. For the latter, explicit solvent simulations with increasing number of snapshots were performed for two conformers of an eight amino acid sequence. In conclusion, the empirical approaches neither provide the expected magnitude nor the patterns of NMR chemical shifts determined by the clearly more costly ab initio methods upon structural changes. This restricts the use of empirical prediction programs in studies where peptide and protein structures are utilized for the NMR chemical shift evaluation such as in NMR refinement processes, structural model verifications, or calculations of NMR nuclear spin relaxation rates.
Investigation of zeolites by solid state quadrapole NMR
International Nuclear Information System (INIS)
Janssen, R.
1990-01-01
The subject of this thesis is the NMR investigation of zeolites. The nature and properties of zeolites are discussed. Some of the basic priniples of NMR techniques on quadrupole nuclei are presented. A special technique, namely a two-dimensional nutation experiment is discussed in detail. The theory of the nutation experiment for quadrupole spin species with spin quantum number 3/2 as well as 5/2 is presented. For both spin spcies the theoretical spectra are compared with experimental results. It is also shown that the nutation expeirment can be performed with several pulse schemes. It is shown how phase-sensitive pure-absorption nutation spectra can be obtained and an NMR-probe is presented that is capable of performing NMR experiments at high (up to 500 degree C) temperatures. The two-dimensional nutation NMR technique has been applied to sodium cations in zeolite NaA. For this purpose a numbre of zeolite samples were prepared that contained different amounts of water. With the aid of nutation NMR the hydration of the zeolite can be studied and conclusions can be drawn about the symmetry of the surrounding of the sodium cations. With the aid of an extension of the nutation NMR experiment: Rotary Echo Nutation NMR, it is shown that in zeolite NaA, in various stages of hydration, the sodium cations or water molecules are mobile. Proof is given by means of high-temperature 23 Na-NMR that dehydrates zeolite NaA undergoes a phase transition at ca. 120 degree C. In a high-temperature NMR investigation of zeolite ZSM-5 it is shown that the sodium ions start to execute motions when the temperature is increased. (author). 198 refs.; 72 figs.; 6 tabs
New Approaches to Quantum Computing using Nuclear Magnetic Resonance Spectroscopy
International Nuclear Information System (INIS)
Colvin, M; Krishnan, V V
2003-01-01
The power of a quantum computer (QC) relies on the fundamental concept of the superposition in quantum mechanics and thus allowing an inherent large-scale parallelization of computation. In a QC, binary information embodied in a quantum system, such as spin degrees of freedom of a spin-1/2 particle forms the qubits (quantum mechanical bits), over which appropriate logical gates perform the computation. In classical computers, the basic unit of information is the bit, which can take a value of either 0 or 1. Bits are connected together by logic gates to form logic circuits to implement complex logical operations. The expansion of modern computers has been driven by the developments of faster, smaller and cheaper logic gates. As the size of the logic gates become smaller toward the level of atomic dimensions, the performance of such a system is no longer considered classical but is rather governed by quantum mechanics. Quantum computers offer the potentially superior prospect of solving computational problems that are intractable to classical computers such as efficient database searches and cryptography. A variety of algorithms have been developed recently, most notably Shor's algorithm for factorizing long numbers into prime factors in polynomial time and Grover's quantum search algorithm. The algorithms that were of only theoretical interest as recently, until several methods were proposed to build an experimental QC. These methods include, trapped ions, cavity-QED, coupled quantum dots, Josephson junctions, spin resonance transistors, linear optics and nuclear magnetic resonance. Nuclear magnetic resonance (NMR) is uniquely capable of constructing small QCs and several algorithms have been implemented successfully. NMR-QC differs from other implementations in one important way that it is not a single QC, but a statistical ensemble of them. Thus, quantum computing based on NMR is considered as ensemble quantum computing. In NMR quantum computing, the spins with
Directory of Open Access Journals (Sweden)
Periasamy N
2009-11-01
Full Text Available Abstract Background Organic light emitting devices (OLED are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato-aluminium(III, known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR is a useful tool for this which can also complement the information obtained with X-ray diffraction studies. Results We report here 27Al one-dimensional (1D and two-dimensional (2D multiple-quantum magic-angle spinning (MQMAS NMR studies of the meridional (α-phase and the facial (δ-phase isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the α-phase and the δ-phase, although the fluorescence emission shows no substantial difference between the α-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the α-phase. Conclusion The 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the α-phase of Alq3 (containing meridional isomer from the solid-state NMR studies
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard
2015-04-01
In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).
Energy Technology Data Exchange (ETDEWEB)
Hammersley, S.; Dawson, P. [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Kappers, M. J.; Massabuau, F. C.-P.; Sahonta, S.-L.; Oliver, R. A.; Humphreys, C. J. [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom)
2015-09-28
InGaN-based light emitting diodes and multiple quantum wells designed to emit in the green spectral region exhibit, in general, lower internal quantum efficiencies than their blue-emitting counter parts, a phenomenon referred to as the “green gap.” One of the main differences between green-emitting and blue-emitting samples is that the quantum well growth temperature is lower for structures designed to emit at longer wavelengths, in order to reduce the effects of In desorption. In this paper, we report on the impact of the quantum well growth temperature on the optical properties of InGaN/GaN multiple quantum wells designed to emit at 460 nm and 530 nm. It was found that for both sets of samples increasing the temperature at which the InGaN quantum well was grown, while maintaining the same indium composition, led to an increase in the internal quantum efficiency measured at 300 K. These increases in internal quantum efficiency are shown to be due reductions in the non-radiative recombination rate which we attribute to reductions in point defect incorporation.
International Nuclear Information System (INIS)
Hammersley, S.; Dawson, P.; Kappers, M. J.; Massabuau, F. C.-P.; Sahonta, S.-L.; Oliver, R. A.; Humphreys, C. J.
2015-01-01
InGaN-based light emitting diodes and multiple quantum wells designed to emit in the green spectral region exhibit, in general, lower internal quantum efficiencies than their blue-emitting counter parts, a phenomenon referred to as the “green gap.” One of the main differences between green-emitting and blue-emitting samples is that the quantum well growth temperature is lower for structures designed to emit at longer wavelengths, in order to reduce the effects of In desorption. In this paper, we report on the impact of the quantum well growth temperature on the optical properties of InGaN/GaN multiple quantum wells designed to emit at 460 nm and 530 nm. It was found that for both sets of samples increasing the temperature at which the InGaN quantum well was grown, while maintaining the same indium composition, led to an increase in the internal quantum efficiency measured at 300 K. These increases in internal quantum efficiency are shown to be due reductions in the non-radiative recombination rate which we attribute to reductions in point defect incorporation
Coexistence of different vacua in the effective quantum field theory and multiple point principle
International Nuclear Information System (INIS)
Volovik, G.E.
2004-01-01
According to the multiple point principle our Universe in on the coexistence curve of two or more phases of the quantum vacuum. The coexistence of different quantum vacua can be regulated by the exchange of the global fermionic charges between the vacua. If the coexistence is regulated by the baryonic charge, all the coexisting vacua exhibit the baryonic asymmetry. Due to the exchange of the baryonic charge between the vacuum and matter which occurs above the electroweak transition, the baryonic asymmetry of the vacuum induces the baryonic asymmetry of matter in our Standard-Model phase of the quantum vacuum [ru
Applications of high resolution NMR to geochemistry: crystalline, glass, and molten silicates
International Nuclear Information System (INIS)
Schneider, E.
1985-11-01
The nuclear spin interactions and the associated quantum mechanical dynamics which are present in solid state NMR are introduced. A brief overview of aluminosilicate structure is presented and crystalline structure is then reviewed, with emphasis on the contributions made by 29 Si NMR spectroscopy. The local structure of glass aluminosilicates as observed by NMR, is presented with analysis of the information content of 29 Si spectra. A high-temperature (to 1300 0 C) NMR spectroscopic investigation of the local environment and dynamics of molecular motion in molten aluminosilicates is described. A comparison is made of silicate liquid, glass, and crystalline local structure. The atomic and molecular motions present in a melt are investigated through relaxation time (T 1 and T 2 ) measurements as a function of composition and temperature for 23 Na and 29 Si
Solution NMR Spectroscopy in Target-Based Drug Discovery.
Li, Yan; Kang, Congbao
2017-08-23
Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important roles in multiple steps of the drug discovery process. In a fragment-based drug discovery process, ligand-observed and protein-observed NMR spectroscopy can be applied to screen fragments with low binding affinities. The screened fragments can be further optimized into drug-like molecules. In combination with other biophysical techniques, NMR will guide structure-based drug discovery. In this review, we describe the possible roles of NMR spectroscopy in drug discovery. We also illustrate the challenges encountered in the drug discovery process. We include several examples demonstrating the roles of NMR in target-based drug discoveries such as hit identification, ranking ligand binding affinities, and mapping the ligand binding site. We also speculate the possible roles of NMR in target engagement based on recent processes in in-cell NMR spectroscopy.
Sun, Jingya; Yu, Weili; Usman, Anwar; Isimjan, Tayirjan T.; Del Gobbo, Silvano; Alarousu, Erkki; Takanabe, Kazuhiro; Mohammed, Omar F.
2014-01-01
We explored biexciton generation via carrier multiplication (or multiple-exciton generation) by high-energy photons and by multiple-photon absorption in Ag2S quantum dots (QDs) using femtosecond broad-band transient absorption spectroscopy. Irrespective of the size of the QDs and how the multiple excitons are generated in the Ag2S QDs, two distinct characteristic time constants of 9.6-10.2 and 135-175 ps are obtained for the nonradiative Auger recombination of the multiple excitons, indicating the existence of two binding excitons, namely, tightly bound and weakly bound excitons. More importantly, the lifetimes of multiple excitons in Ag 2S QDs were about 1 and 2 orders of magnitude longer than those of comparable size PbS QDs and single-walled carbon nanotubes, respectively. This result is significant because it suggests that by utilizing an appropriate electron acceptor, there is a higher possibility to extract multiple electron-hole pairs in Ag2S QDs, which should improve the performance of QD-based solar cell devices. © 2014 American Chemical Society.
Sun, Jingya
2014-02-20
We explored biexciton generation via carrier multiplication (or multiple-exciton generation) by high-energy photons and by multiple-photon absorption in Ag2S quantum dots (QDs) using femtosecond broad-band transient absorption spectroscopy. Irrespective of the size of the QDs and how the multiple excitons are generated in the Ag2S QDs, two distinct characteristic time constants of 9.6-10.2 and 135-175 ps are obtained for the nonradiative Auger recombination of the multiple excitons, indicating the existence of two binding excitons, namely, tightly bound and weakly bound excitons. More importantly, the lifetimes of multiple excitons in Ag 2S QDs were about 1 and 2 orders of magnitude longer than those of comparable size PbS QDs and single-walled carbon nanotubes, respectively. This result is significant because it suggests that by utilizing an appropriate electron acceptor, there is a higher possibility to extract multiple electron-hole pairs in Ag2S QDs, which should improve the performance of QD-based solar cell devices. © 2014 American Chemical Society.
Ultrafast carrier dynamics in InGaN/GaN multiple quantum wells
DEFF Research Database (Denmark)
Porte, Henrik; Turchinovich, Dmitry; Cooke, David
We studied the THz conductivity of InGaN/GaN multiple quantum wells (MQWs)by time-resolved terahertz spectroscopy. A nonexponential carrier density decay is observed due to the restoration of a built-in piezoelectric field. Terahertz conductivity spectra show a nonmetallic behavior of the carriers....
Quantum information processing and nuclear magnetic resonance
International Nuclear Information System (INIS)
Cummins, H.K.
2001-01-01
Quantum computers are information processing devices which operate by and exploit the laws of quantum mechanics, potentially allowing them to solve problems which are intractable using classical computers. This dissertation considers the practical issues involved in one of the more successful implementations to date, nuclear magnetic resonance (NMR). Techniques for dealing with systematic errors are presented, and a quantum protocol is implemented. Chapter 1 is a brief introduction to quantum computation. The physical basis of its efficiency and issues involved in its implementation are discussed. NMR quantum information processing is reviewed in more detail in Chapter 2. Chapter 3 considers some of the errors that may be introduced in the process of implementing an algorithm, and high-level ways of reducing the impact of these errors by using composite rotations. Novel general expressions for stabilising composite rotations are presented in Chapter 4 and a new class of composite rotations, tailored composite rotations, presented in Chapter 5. Chapter 6 describes some of the advantages and pitfalls of combining composite rotations. Experimental evaluations of the composite rotations are given in each case. An actual implementation of a quantum information protocol, approximate quantum cloning, is presented in Chapter 7. The dissertation ends with appendices which contain expansions of some equations and detailed calculations of certain composite rotation results, as well as spectrometer pulse sequence programs. (author)
Chashmniam, Saeed; Tafazzoli, Mohsen
2017-11-01
Structure and conformational properties of valsartan were studied by advanced NMR techniques and quantum calculation methods. Potential energy scanning using B3LYP/6-311++g** and B3LYP-D3/6-311++g** methods were performed and four conformers (V1-V4) at minimum points of PES diagram were observed. According to the NMR spectra in acetone-d6, there are two conformers (M and m) with m/M = 0.52 ratio simultaneously and energy barriers of the two conformers were predicted from chemical shifts and multiplicities. While, intramolecular hydrogen bond at tetrazole ring and carboxylic groups prevent the free rotation on N6sbnd C11 bond in M-conformer, this bond rotates freely in m-conformer. On the other hand, intramolecular hydrogen bond at carbonyl and carboxylic acid can be observed at m-conformer. So, different intramolecular hydrogen bond is the reason for the stability of both M and m structures. Quite interestingly, 1H NMR spectra in CDCl3 show two distinct conformers (N and n) with unequal ratio which are differ from M-m conformers. Also, intramolecular hydrogen bond seven-member ring involving five-membered tetrazole ring and carboxylic acid group observed in both N and n-conformers Solvent effect, by using a set of polar and non-polar solvents including DMSO-d6, methanol-d4, benzene-d6, THF-d8, nitromethane-d3, methylene chloride-d2 and acetonitrile-d3 were investigated. NMR parameters include chemical shifts and spin-spin coupling constants were obtained from a set of 2D NMR spectra (H-H COSY, HMQC and HMBC). For this purpose, several DFT functionals from LDA, GGA and hybrid categories were used which the hybrid method showed better agreement with experiment values.
Fourier transform zero field NMR and NQR
International Nuclear Information System (INIS)
Zax, D.B.
1985-01-01
In many systems the chemical shifts measured by traditional high resolution solid state NMR methods are insufficiently sensitive, or the information contained in the dipole-dipole couplings is more important. In these cases, Fourier transform zero field magnetic resonance may make an important contribution. Zero field NMR and NQR is the subject of this thesis. Chapter I presents the quantum mechanical background and notational formalism for what follows. Chapter II gives a brief review of high resolution magnetic resonance methods, with particular emphasis on techniques applicable to dipole-dipole and quadrupolar couplings. Level crossings between spin-1/2 and quadrupolar spins during demagnetization transfer polarization from high to low λ nuclei. This is the basis of very high sensitivity zero field NQR measurements by field cycling. Chapter III provides a formal presentation of the high resolution Fourier transform zero field NMR method. Theoretical signal functions are calculated for common spin systems, and examples of typical spectra are presented. Chapters IV and V review the experimental progress in zero field NMR of dipole-dipole coupled spin-1/2 nuclei and for quadrupolar spin systems. Variations of the simple experiment describe in earlier chapters that use pulsed dc fields are presented in Chapter VI
Goswami, Mithun; Nayak, Pabitra K; Periasamy, N; Madhu, P K
2009-11-09
Organic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies. We report here 27Al one-dimensional (1D) and two-dimensional (2D) multiple-quantum magic-angle spinning (MQMAS) NMR studies of the meridional (alpha-phase) and the facial (delta-phase) isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory) quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the alpha-phase and the delta-phase, although the fluorescence emission shows no substantial difference between the alpha-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the alpha-phase. The 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the alpha-phase of Alq3 (containing meridional isomer) from the solid-state NMR studies. Solid-state NMR can hence be
Quantum dots as mineral- and matrix-specific strain gages for bone biomechanical studies
Zhu, Peizhi; Xu, Jiadi; Morris, Michael; Ramamoorthy, Ayyalusamy; Sahar, Nadder; Kohn, David
2009-02-01
We report the use of quantum dots (Qdots) as strain gages in the study of bone biomechanics using solid state nuclear magnetic resonance (NMR) spectroscopy. We have developed solid state NMR sample cells for investigation of deformations of bone tissue components at loads up to several Mega Pascal. The size constraints of the NMR instrumentation limit the bone specimen diameter and length to be no greater than 2-3 mm and 30 mm respectively. Further, magic angle spinning (MAS) solid state NMR experiments require the use of non-metallic apparatus that can be rotated at kilohertz rates. These experimental constraints preclude the use of standard biomechanical measurement systems. In this paper we explore the use of quantum dot center of gravity measurement as a strain gage technology consistent with the constraints of solid state NMR. We use Qdots that bind calcium (625 nm emission) and collagen (705 nm emission) for measurement of strain in these components. Compressive loads are applied to a specimen in a cell through a fine pitch screw turned with a mini-torque wrench. Displacement is measured as changes in the positions of arrays of quantum dots on the surface of a specimen. Arrays are created by spotting the specimen with dilute suspensions of Qdots. Mineral labeling is achieved with 705 nm carboxylated dots and matrix labeling with 565 nm quantum dots conjugated to collagen I antibodies. After each load increment the new positions of the quantum dots are measured by fluorescence microscopy. Changes in Qdot center of gravity as a function of applied load can be measured with submicron accuracy.
Multiple-valued logic-protected coding for an optical non-quantum communication line
Antipov, A. L.; Bykovsky, A. Yu.; Vasiliev, N. A.; Egorov, A. A.
2006-01-01
A simple and cheap method of secret coding in an optical line is proposed based on multiple-valued logic. This method is shown to have very high cryptography resources and is designated for bidirectional information exchange in a team of mobile robots, where quantum teleportation coding cannot yet
Energy Technology Data Exchange (ETDEWEB)
Piantavini, Mário S.; Gonçalves, Alan G.; Trindade, Ângela C.L.B.; Noseda, Miguel D.; Mercê, Ana L.R.; Pontarolo, Roberto, E-mail: pontarolo@ufpr.br [Universidade Federal do Paraná (UFPR), Curitiba (Brazil); Machado, Antonio E.H. [Universidade Federal de Uberlândia (UFU), MG (Brazil)
2017-08-15
Kojic acid (KA) is an organic acid widely used in pharmaceutical industry, mainly as a skin lightening agent. Based on the ability of KA to form complexes with ions, we found the most possible kind of complex formed with cation aluminum. KA-Al{sup 3+} complex structures were studied using potentiometric and spectrophotometric (UV) titrations, FTIR and {sup 13}C NMR. The electronic spectroscopy showed that the KA-Al{sup 3+} complexes absorb at higher wavelengths (λ{sub max}= 305 nm) than do the non-complexed KA (λ{sub max}= 269 nm), confirming complexation. The IR spectra of KA complexed and not complexed allowed to correlate the changes in the absorption of enol and carbonyl groups in absence and presence of Al{sup 3+} in aqueous solutions. The complexation suggested by the potentiometric titration and FTIR spectroscopy are in accordance with the data obtained from NMR results. Calculations based on quantum mechanics were utilized to understand the differences found in the non complexed and complexed KAH electronic spectra. (author)
Applications of high resolution NMR to geochemistry: crystalline, glass, and molten silicates
Energy Technology Data Exchange (ETDEWEB)
Schneider, E.
1985-11-01
The nuclear spin interactions and the associated quantum mechanical dynamics which are present in solid state NMR are introduced. A brief overview of aluminosilicate structure is presented and crystalline structure is then reviewed, with emphasis on the contributions made by /sup 29/Si NMR spectroscopy. The local structure of glass aluminosilicates as observed by NMR, is presented with analysis of the information content of /sup 29/Si spectra. A high-temperature (to 1300/sup 0/C) NMR spectroscopic investigation of the local environment and dynamics of molecular motion in molten aluminosilicates is described. A comparison is made of silicate liquid, glass, and crystalline local structure. The atomic and molecular motions present in a melt are investigated through relaxation time (T/sub 1/ and T/sub 2/) measurements as a function of composition and temperature for /sup 23/Na and /sup 29/Si.
Quantum computing with defects in diamond
International Nuclear Information System (INIS)
Jelezko, F.; Gaebel, T.; Popa, I.; Domhan, M.; Wittmann, C.; Wrachtrup, J.
2005-01-01
Full text: Single spins in semiconductors, in particular associated with defect centers, are promising candidates for practical and scalable implementation of quantum computing even at room temperature. Such an implementation may also use the reliable and well known gate constructions from bulk nuclear magnetic resonance (NMR) quantum computing. Progress in development of quantum processor based on defects in diamond will be discussed. By combining optical microscopy, and magnetic resonance techniques, the first quantum logical operations on single spins in a solid are now demonstrated. The system is perspective for room temperature operation because of a weak dependence of decoherence on temperature (author)
Detection of quantum critical points by a probe qubit.
Zhang, Jingfu; Peng, Xinhua; Rajendran, Nageswaran; Suter, Dieter
2008-03-14
Quantum phase transitions occur when the ground state of a quantum system undergoes a qualitative change when an external control parameter reaches a critical value. Here, we demonstrate a technique for studying quantum systems undergoing a phase transition by coupling the system to a probe qubit. It uses directly the increased sensibility of the quantum system to perturbations when it is close to a critical point. Using an NMR quantum simulator, we demonstrate this measurement technique for two different types of quantum phase transitions in an Ising spin chain.
Quantum simulation with natural decoherence
International Nuclear Information System (INIS)
Tseng, C. H.; Somaroo, S.; Sharf, Y.; Knill, E.; Laflamme, R.; Havel, T. F.; Cory, D. G.
2000-01-01
A quantum system may be efficiently simulated by a quantum information processor as suggested by Feynman and developed by Lloyd, Wiesner, and Zalka. Within the limits of the experimental implementation, simulation permits the design and control of the kinematic and dynamic parameters of a quantum system. Extension to the inclusion of the effects of decoherence, if approached from a full quantum-mechanical treatment of the system and the environment, or from a semiclassical fluctuating field treatment (Langevin), requires the difficult access to dynamics on the time scale of the environment correlation time. Alternatively, a quantum-statistical approach may be taken which exploits the natural decoherence of the experimental system, and requires a more modest control of the dynamics. This is illustrated for quantum simulations of a four-level quantum system by a two-spin NMR ensemble quantum information processor. (c) 2000 The American Physical Society
Simultaneous nano-tracking of multiple motor proteins via spectral discrimination of quantum dots.
Kakizuka, Taishi; Ikezaki, Keigo; Kaneshiro, Junichi; Fujita, Hideaki; Watanabe, Tomonobu M; Ichimura, Taro
2016-07-01
Simultaneous nanometric tracking of multiple motor proteins was achieved by combining multicolor fluorescent labeling of target proteins and imaging spectroscopy, revealing dynamic behaviors of multiple motor proteins at the sub-diffraction-limit scale. Using quantum dot probes of distinct colors, we experimentally verified the localization precision to be a few nanometers at temporal resolution of 30 ms or faster. One-dimensional processive movement of two heads of a single myosin molecule and multiple myosin molecules was successfully traced. Furthermore, the system was modified for two-dimensional measurement and applied to tracking of multiple myosin molecules. Our approach is useful for investigating cooperative movement of proteins in supramolecular nanomachinery.
The NMR probe of high-Tc materials and correlated electron systems
Walstedt, Russell E
2018-01-01
This new edition updates readers in three areas of NMR studies, namely, recent developments in high-Tc materials, heavy fermion systems and actinide oxides are presented. The NMR probe has yielded a vast array of data for solid state materials, corresponding to different compounds, ionic sites, and nuclear species, as well as to a wide variety of experimental conditions. The last two parts of the book are completely new in this edition, while the first part has seen major updates. This edition features the latest developments for high-Tc materials, especially the advances in the area of pseudogap studies are reviewed. An in depth overview of heavy fermion systems is presented in the second part, notably Kondo lattices, quantum critical points and unconventional superconductivity are areas of intense research recently and are covered extensively. Finally, valuable information from NMR studies with actinide oxides will be provided. Ongoing analysis and discussion of NMR data have resulted in a wealth o...
I. Advances in NMR Signal Processing. II. Spin Dynamics in Quantum Dissipative Systems
Energy Technology Data Exchange (ETDEWEB)
Lin, Yung-Ya [Univ. of California, Berkeley, CA (United States)
1998-11-01
Part I. Advances in IVMR Signal Processing. Improvements of sensitivity and resolution are two major objects in the development of NMR/MRI. A signal enhancement method is first presented which recovers signal from noise by a judicious combination of a priordmowledge to define the desired feasible solutions and a set theoretic estimation for restoring signal properties that have been lost due to noise contamination. The effect of noise can be significantly mitigated through the process of iteratively modifying the noisy data set to the smallest degree necessary so that it possesses a collection of prescribed properties and also lies closest to the original data set. A novel detection-estimation scheme is then introduced to analyze noisy and/or strongly damped or truncated FIDs. Based on exponential modeling, the number of signals is detected based on information estimated using the matrix pencil method. theory and the spectral parameters are Part II. Spin Dynamics in body dipole-coupled systems Quantum Dissipative Systems. Spin dynamics in manyconstitutes one of the most fundamental problems in magnetic resonance and condensed-matter physics. Its many-spin nature precludes any rigorous treatment. ‘Therefore, the spin-boson model is adopted to describe in the rotating frame the influence of the dipolar local fields on a tagged spin. Based on the polaronic transform and a perturbation treatment, an analytical solution is derived, suggesting the existence of self-trapped states in the. strong coupling limit, i.e., when transverse local field >> longitudinal local field. Such nonlinear phenomena originate from the joint action of the lattice fluctuations and the reaction field. Under semiclassical approximation, it is found that the main effect of the reaction field is the renormalization of the Hamiltonian of interest. Its direct consequence is the two-step relaxation process: the spin is initially localized in a quasiequilibrium state, which is later detrapped by
Solid state NMR, basic theory and recent progress for quadrupole nuclei with half-integer spin
International Nuclear Information System (INIS)
Dieter, F.
1998-01-01
This review describes the basic theory and some recently developed techniques for the study of quadrupole nuclei with half integer spins in powder materials. The latter is connected to the introduction of the double rotation (DOR) by A. Samoson et al. (1) and to the introduction of the multiple quantum magic-angle spinning (MQ MAS) technique by L. Frydman et. al. (2). For integer spins, especially the solid-state deuterium magnetic resonance, we refer to the review of G.L. Hoatson and R.L. Vold: '' 2 H-NMR Spectroscopy of Solids and Liquid Crystals'' (3). For single crystals we refer to O. Kanert and M. Mehring: ''Static quadrupole effects in disordered cubic solids''(4) and we would like also to mention the ''classic'' review of M.H. Cohen and F. Reif: ''Quadrupole effects in NMR studies of solids'' (5). Some more recent reviews in the field under study are D. Freude and J. Haase ''Quadrupole effects in solid-state NMR'' (6). Ch. Jager: ''Satellite Transition Spectroscopy of Quadrupolar Nuclei'' (7) and B.F. Chmelka and J.W. Zwanziger: ''Solid State NMR Line Narrowing Methods for Quadrupolar Nuclei - Double Rotation and Dynamic-Angle Spinning'' (8). A survey of nuclear quadrupole frequency data published before the end of 1982 is given by H. Chihara and N. Nakamura in Landolt-Bornstein, Vol. 20 (9). Values of the chemical shift of quadrupole nuclei in solids can be found in books such as ''Multinuclear NMR'' edited by J. Mason (10). In section 9 of ref (6) some electric field gradient and chemical shift data published from 1983 to 1992 for the most studied quadrupole nuclei sup 27 Al, sup 23 Na, and sup 17 O are given
Carrier multiplication and its reduction by photodoping in colloidal InAs quantum dots
Pijpers, J. J. H.; Hendry, E.; Milder, M.T.W.; Fanciulli, R.; Savolainen, J.; Herek, J.L.; Vanmaekelbergh, D.A.M.|info:eu-repo/dai/nl/304829137; Ruhman, S.; Mocatta, D.; Oron, D.; Aharoni, A.; Banin, U.; Bonn, M.
2007-01-01
Carrier (exciton) multiplication in colloidal InAs/CdSe/ZnSe core-shell quantum dots (QDs) is investigated using terahertz time-domain spectroscopy, time-resolved transient absorption, and quasi-continuous wave excitation spectroscopy. For excitation by high-energy photons (~2.7 times the band gap
Surface characterization of hydrophobic core-shell QDs using NMR techniques
Zhang, Chengqi; Zeng, Birong; Palui, Goutam; Mattoussi, Hedi
2018-02-01
Using a few solution phase NMR spectroscopy techniques, including 1H NMR and 31P NMR, we have characterized the organic shell on CdSe-ZnS core-shell quantum dots and tracked changes in its composition when the QD dispersions are subjected to varying degrees of purification. Combining solution phase NMR with diffusion ordered spectroscopy (DOSY), we were able to distinguish between freely diffusing ligands in the sample from those bound on the surfaces. Additionally, matrix assisted laser desorption ionization (MALDI) and FTIR measurements were used to provide complementary and supporting information on the organic ligand coating for these nanocrystals. We found that the organic shell is dominated by monomeric or oligomeric n-hexylphosphonic acid (HPA), along with small portion of 1-hexadecyl amine (HDA). The presence of TOP/TOPO (tri-n-octylphosphine / tri-noctylphosphine oxide) molecules is much smaller, even though large excess of TOP/TOPO were used during the QD growth. These results indicate that HPA (alkyl phosphonate) exhibits the strongest coordination affinity to ZnS-rich QD surfaces grown using the high temperature injection route.
Neuroimaging (NMR) in the assessment of multiple sclerosis (MS)
International Nuclear Information System (INIS)
Gambi, D.; Uncini, A.
1990-01-01
Clinical well defined patients with MS have been submitted to series of controls of NMR investigations after an attack of the disease and during 12 months in order to organize a methodology useful to analyze patients in different periods or stages of the disease, when new lesions can develop. (author). 11 refs.; 2 figs.; 5 tabs
Speeding up transmissions of unknown quantum information along Ising-type quantum channels
International Nuclear Information System (INIS)
Guo W J; Wei L F
2017-01-01
Quantum teleportation with entanglement channels and a series of two-qubit SWAP gates between the nearest-neighbor qubits are usually utilized to achieve the transfers of unknown quantum state from the sender to the distant receiver. In this paper, by simplifying the usual SWAP gates we propose an approach to speed up the transmissions of unknown quantum information, specifically including the single-qubit unknown state and two-qubit unknown entangled ones, by a series of entangling and disentangling operations between the remote qubits with distant interactions. The generic proposal is demonstrated specifically with experimentally-existing Ising-type quantum channels without transverse interaction; liquid NMR-molecules driven by global radio frequency electromagnetic pulses and capacitively-coupled Josephson circuits driven by local microwave pulses. The proposal should be particularly useful to set up the connections between the distant qubits in a chip of quantum computing. (paper)
Hydrogen and deuterium NMR of solids by magic-angle spinning
International Nuclear Information System (INIS)
Eckman, R.R.
1982-10-01
The nuclear magnetic resonance of solids has long been characterized by very large specral broadening which arises from internuclear dipole-dipole coupling or the nuclear electric quadrupole interaction. These couplings can obscure the smaller chemical shift interaction and make that information unavailable. Two important and difficult cases are that of hydrogen and deuterium. The development of cross polarization, heteronuclear radiofrequency decoupling, and coherent averaging of nuclear spin interactions has provided measurement of chemical shift tensors in solids. Recently, double quantum NMR and double quantum decoupling have led to measurement of deuterium and proton chemical shift tensors, respectively. A general problem of these experiments is the overlapping of the tensor powder pattern spectra of magnetically distinct sites which cannot be resolved. In this work, high resolution NMR of hydrogen and deuterium in solids is demonstrated. For both nuclei, the resonances are narrowed to obtain liquid-like isotropic spectra by high frequency rotation of the sample about an axis inclined at the magic angle, β/sub m/ = Arccos (3/sup -1/2/), with respect to the direction of the external magnetic field. For deuterium, the powder spectra were narrowed by over three orders of magnitude by magic angle rotation with precise control of β. A second approach was the observation of deuterium double quantum transitions under magic angle rotation. For hydrogen, magic angle rotation alone could be applied to obtain the isotropic spectrum when H/sub D/ was small. This often occurs naturally when the nuclei are semi-dilute or involved in internal motion. In the general case of large H/sub D/, isotropic spectra were obtained by dilution of 1 H with 2 H combined with magic angle rotation. The resolution obtained represents the practical limit for proton NMR of solids
Energy Technology Data Exchange (ETDEWEB)
Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)
2014-11-14
Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.
Quantum and classical parallelism in parity algorithms for ensemble quantum computers
International Nuclear Information System (INIS)
Stadelhofer, Ralf; Suter, Dieter; Banzhaf, Wolfgang
2005-01-01
The determination of the parity of a string of N binary digits is a well-known problem in classical as well as quantum information processing, which can be formulated as an oracle problem. It has been established that quantum algorithms require at least N/2 oracle calls. We present an algorithm that reaches this lower bound and is also optimal in terms of additional gate operations required. We discuss its application to pure and mixed states. Since it can be applied directly to thermal states, it does not suffer from signal loss associated with pseudo-pure-state preparation. For ensemble quantum computers, the number of oracle calls can be further reduced by a factor 2 k , with k is a member of {{1,2,...,log 2 (N/2}}, provided the signal-to-noise ratio is sufficiently high. This additional speed-up is linked to (classical) parallelism of the ensemble quantum computer. Experimental realizations are demonstrated on a liquid-state NMR quantum computer
Osior, Agnieszka
2017-03-14
According to the damped quantum rotation (DQR) theory, hindered rotation of methyl groups, evidenced in nuclear magnetic resonance (NMR) line shapes, is a nonclassical process. It comprises a number of quantum-rate processes measured by two different quantum-rate constants. The classical jump model employing only one rate constant is reproduced if these quantum constants happen to be equal. The values of their ratio, or the nonclassicallity coefficient, determined hitherto from NMR spectra of single crystals and solutions range from about 1.20 to 1.30 in the latter case to above 5.0 in the former, with the value of 1 corresponding to the jump model. Presently, first systematic investigations of the DQR effects in wide-line NMR spectra of a powder sample are reported. For 1,1,1-triphenylethane deuterated in the aromatic positions, the relevant line-shape effects were monitored in the range 99–121 K. The values of the nonclassicality coefficient dropping from 2.7 to 1.7 were evaluated in line shape fits to the experimental powder spectra from the range 99–108 K. At these temperatures, the fits with the conventional line-shape model are visibly inferior to the DQR fits. Using a theoretical model reported earlier, a semiquantitative interpretation of the DQR parameters evaluated from the spectra is given. It is shown that the DQR effects as such can be detected in wide-line NMR spectra of powdered samples, which are relatively facile to measure. However, a fully quantitative picture of these effects can only be obtained from the much more demanding experiments on single crystals.
Multiple defects in GaInN multiple quantum wells grown on ELO GaN layers and on GaN substrates
International Nuclear Information System (INIS)
Tomiya, S.; Goto, O.; Hoshina, Y.; Tanaka, T.; Ikeda, M.
2006-01-01
A new type of structural defects was observed in GaInN multiple quantum well structures with higher In concentrations that were grown on low-threading-dislocation-density templates. The defects were investigated by using various kinds of transmission electron microscopy techniques, and were found to consist of planar defects and associated dislocations. The planar defects nucleate at the interfaces between the quantum well layers and barrier layers. The dislocations are created at the edge boundary of the planar defects and run almost along the c-axis towards the epi-surface. The planar defects are revealed to be inversion domains which are thought to be caused by the segregation of excess In-In bonds at the interface between the quantum well layer and the barrier layer. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Multiple defects in GaInN multiple quantum wells grown on ELO GaN layers and on GaN substrates
Energy Technology Data Exchange (ETDEWEB)
Tomiya, S. [Materials Analysis Laboratory, Sony Corporation, Kanagawa (Japan); Goto, O.; Hoshina, Y.; Tanaka, T.; Ikeda, M. [Shiroishi Laser Center, Semiconductor Laser Division, MSNC, Sony Corporation, Miyagi (Japan)
2006-06-15
A new type of structural defects was observed in GaInN multiple quantum well structures with higher In concentrations that were grown on low-threading-dislocation-density templates. The defects were investigated by using various kinds of transmission electron microscopy techniques, and were found to consist of planar defects and associated dislocations. The planar defects nucleate at the interfaces between the quantum well layers and barrier layers. The dislocations are created at the edge boundary of the planar defects and run almost along the c-axis towards the epi-surface. The planar defects are revealed to be inversion domains which are thought to be caused by the segregation of excess In-In bonds at the interface between the quantum well layer and the barrier layer. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Optical transitions in Ge/SiGe multiple quantum wells with Ge-rich barriers
Bonfanti, M.; Grilli, E.; Guzzi, M.; Virgilio, M.; Grosso, G.; Chrastina, D.; Isella, G.; von Känel, H.; Neels, A.
2008-07-01
Direct-gap and indirect-gap transitions in strain-compensated Ge/SiGe multiple quantum wells with Ge-rich SiGe barriers have been studied by optical transmission spectroscopy and photoluminescence experiments. An sp3d5s∗ tight-binding model has been adopted to interpret the experimental results. Photoluminescence spectra and their comparison with theoretical calculations prove the existence of type-I band alignment in compressively strained Ge quantum wells grown on relaxed Ge-rich SiGe buffers. The high quality of the transmission spectra opens up other perspectives for application of these structures in near-infrared optical modulators.
Luminescence of highly excited nonpolar a-plane GaN and AlGaN/GaN multiple quantum wells
International Nuclear Information System (INIS)
Jursenas, S.; Kuokstis, E.; Miasojedovas, S.; Kurilcik, G.; Zukauskas, A.; Chen, C.Q.; Yang, J.W.; Adivarahan, V.; Asif Khan, M.
2004-01-01
Carrier recombination dynamics in polar and nonpolar GaN epilayers and GaN/AlGaN multiple quantum wells grown over sapphire substrates with a various crystallographic orientation were studied under high photoexcitation by 20 ps laser pulses. The transient luminescence featured a significant enhancement on nonradiative recombination of free carriers for nonpolar a-plane GaN epilayers compared to conventional c-plane samples. The epitaxial layer overgrowth technique was demonstrated to significantly improve the quality of nonpolar a-plane films. This was proved by more than 40-fold increase in luminescence decay time (430 ps compared to ≤ 10 ps in the ordinary a-plane epilayer). Under high-excitation regime, a complete screening of built-in electric field by free carriers in multiple quantum wells grown on c-plane and r-plane sapphire substrates was achieved. Under such high excitation, luminescence efficiency and carrier lifetime of multiple quantum wells were shown to be determined by the substrate quality. (author)
Nuclear magnetic resonance studies of quadrupolar nuclei and dipolar field effects
Energy Technology Data Exchange (ETDEWEB)
Urban, Jeffry Todd [Univ. of California, Berkeley, CA (United States)
2004-01-01
Experimental and theoretical research conducted in two areas in the field of nuclear magnetic resonance (NMR) spectroscopy is presented: (1) studies of the coherent quantum-mechanical control of the angular momentum dynamics of quadrupolar (spin I > 1/2) nuclei and its application to the determination of molecular structure; and (2) applications of the long-range nuclear dipolar field to novel NMR detection methodologies.The dissertation is organized into six chapters. The first two chapters and associated appendices are intended to be pedagogical and include an introduction to the quantum mechanical theory of pulsed NMR spectroscopy and the time dependent theory of quantum mechanics. The third chapter describes investigations of the solid-state multiple-quantum magic angle spinning (MQMAS) NMR experiment applied to I = 5/2 quadrupolar nuclei. This work reports the use of rotary resonance-matched radiofrequency irradiation for sensitivity enhancement of the I = 5/2 MQMAS experiment. These experiments exhibited certain selective line narrowing effects which were investigated theoretically.The fourth chapter extends the discussion of multiple quantum spectroscopy of quadrupolar nuclei to a mostly theoretical study of the feasibility of enhancing the resolution of nitrogen-14 NMR of large biomolecules in solution via double-quantum spectroscopy. The fifth chapter continues to extend the principles of multiple quantum NMR spectroscopy of quadrupolar nuclei to make analogies between experiments in NMR/nuclear quadrupolar resonance (NQR) and experiments in atomic/molecular optics (AMO). These analogies are made through the Hamiltonian and density operator formalism of angular momentum dynamics in the presence of electric and magnetic fields.The sixth chapter investigates the use of the macroscopic nuclear dipolar field to encode the NMR spectrum of an analyte nucleus indirectly in the magnetization of a sensor nucleus. This technique could potentially serve as an
Nuclear magnetic resonance studies of quadrupolar nuclei and dipolar field effects
International Nuclear Information System (INIS)
Urban, Jeffry Todd
2004-01-01
Experimental and theoretical research conducted in two areas in the field of nuclear magnetic resonance (NMR) spectroscopy is presented: (1) studies of the coherent quantum-mechanical control of the angular momentum dynamics of quadrupolar (spin I > 1/2) nuclei and its application to the determination of molecular structure; and (2) applications of the long-range nuclear dipolar field to novel NMR detection methodologies.The dissertation is organized into six chapters. The first two chapters and associated appendices are intended to be pedagogical and include an introduction to the quantum mechanical theory of pulsed NMR spectroscopy and the time dependent theory of quantum mechanics. The third chapter describes investigations of the solid-state multiple-quantum magic angle spinning (MQMAS) NMR experiment applied to I 5/2 quadrupolar nuclei. This work reports the use of rotary resonance-matched radiofrequency irradiation for sensitivity enhancement of the I = 5/2 MQMAS experiment. These experiments exhibited certain selective line narrowing effects which were investigated theoretically.The fourth chapter extends the discussion of multiple quantum spectroscopy of quadrupolar nuclei to a mostly theoretical study of the feasibility of enhancing the resolution of nitrogen-14 NMR of large biomolecules in solution via double-quantum spectroscopy. The fifth chapter continues to extend the principles of multiple quantum NMR spectroscopy of quadrupolar nuclei to make analogies between experiments in NMR/nuclear quadrupolar resonance (NQR) and experiments in atomic/molecular optics (AMO). These analogies are made through the Hamiltonian and density operator formalism of angular momentum dynamics in the presence of electric and magnetic fields.The sixth chapter investigates the use of the macroscopic nuclear dipolar field to encode the NMR spectrum of an analyte nucleus indirectly in the magnetization of a sensor nucleus. This technique could potentially serve as an encoding
Wu, Feng; Sun, Haiding; Ajia, Idris A.; Roqan, Iman S.; Zhang, Daliang; Dai, Jiangnan; Chen, Changqing; Feng, Zhe Chuan; Li, Xiaohang
2017-01-01
Significant internal quantum efficiency (IQE) enhancement of GaN/AlGaN multiple quantum wells (MQWs) emitting at similar to 350 nm was achieved via a step quantum well (QW) structure design. The MQW structures were grown on AlGaN/AlN/sapphire templates by metal-organic chemical vapor deposition (MOCVD). High resolution x-ray diffraction (HR-XRD) and scanning transmission electron microscopy (STEM) were performed, showing sharp interface of the MQWs. Weak beam dark field imaging was conducted, indicating a similar dislocation density of the investigated MQWs samples. The IQE of GaN/AlGaN MQWs was estimated by temperature dependent photoluminescence (TDPL). An IQE enhancement of about two times was observed for the GaN/AlGaN step QW structure, compared with conventional QW structure. Based on the theoretical calculation, this IQE enhancement was attributed to the suppressed polarization-induced field, and thus the improved electron-hole wave-function overlap in the step QW.
Wu, Feng
2017-05-03
Significant internal quantum efficiency (IQE) enhancement of GaN/AlGaN multiple quantum wells (MQWs) emitting at similar to 350 nm was achieved via a step quantum well (QW) structure design. The MQW structures were grown on AlGaN/AlN/sapphire templates by metal-organic chemical vapor deposition (MOCVD). High resolution x-ray diffraction (HR-XRD) and scanning transmission electron microscopy (STEM) were performed, showing sharp interface of the MQWs. Weak beam dark field imaging was conducted, indicating a similar dislocation density of the investigated MQWs samples. The IQE of GaN/AlGaN MQWs was estimated by temperature dependent photoluminescence (TDPL). An IQE enhancement of about two times was observed for the GaN/AlGaN step QW structure, compared with conventional QW structure. Based on the theoretical calculation, this IQE enhancement was attributed to the suppressed polarization-induced field, and thus the improved electron-hole wave-function overlap in the step QW.
DEFF Research Database (Denmark)
Jensen, Nicholai Daugaard; Bjerring, Morten; Nielsen, Ulla Gro
2016-01-01
Para-amino salicylate (PAS), a tubercolosis drug, was intercalated in three different layered double hydroxides (MgAl, ZnAl, and CaAl-LDH) and the samples were studied by multi-nuclear (1H, 13C, and 27Al) solid state NMR (SSNMR) spectroscopy in combination with powder X-ray diffraction (PXRD....... Moreover, 13C MAS NMR and infra-red spectroscopy show that PAS did not decompose during synthesis. Large amounts (20-41%) of amorphous aluminum impurities were detected in the structure using 27Al single pulse and 3QMAS NMR spectra, which in combination with 1H single and double quantum experiments also...... showed that the M(II):Al ratio was higher than predicted from the bulk metal composition of MgAl-PAS and ZnAl-PAS. Moreover, the first high-resolution 1H SSNMR spectra of a CaAl LDH is reported and assigned using 1H single and double quantum experiments in combination with 27Al{1H} HETCOR....
Tailoring the spin polarization in Ge/SiGe multiple quantum wells
International Nuclear Information System (INIS)
Giorgioni, Anna; Pezzoli, Fabio; Gatti, Eleonora; Grilli, Emanuele; Guzzi, Mario; Bottegoni, Federico; Cecchi, Stefano; Ciccacci, Franco; Isella, Giovanni; Trivedi, Dhara; Song, Yang; Li, Pengki; Dery, Hanan
2013-01-01
We performed spin-resolved photoluminescence measurements on Ge/SiGe multiple quantum wells with different well thickness and using different exciting power densities. The polarization of the direct emission strongly depends on the relative weight of electrons photoexcited from the light and the heavy hole subbands. The study of the polarization as a function of the exciting power highlights the role of the carrier-carrier interactions in determining spin depolarization
Satoru, MAEGAWA; Kenji, YOSHIOKA; Shinichi, KAWAHARA; Akira, OYAMADA; Kenichi, FUJITA; Ryohei, YAMAGUCHI; Graduate School of Human and Environmental Studies, Kyoto University; Graduate School of Human and Environmental Studies, Kyoto University; Graduate School of Human and Environmental Studies, Kyoto University; Graduate School of Human and Environmental Studies, Kyoto University; Graduate School of Human and Environmental Studies, Kyoto University; Graduate School of Human and Environmental Studies, Kyoto University
2005-01-01
A quantum kagome lattice magnet, [Cu_3(titmb)_2(CH_3CO_2)_6]・H_2O with s=1/2 has been studied by magnetization and NMR experiments. No magnetic phase transition was observed down to 180mK. The spin-lattice relaxation rate T^_1 above 20K is almost temperature independent, while below 10K the rates decrease sharply as the temperature is decreased, and can be described as T^_1=B exp(-△/κ_BT). The field dependence on the energy gap △ has been obtained and is found to show plateaus between 3.2 and...
Elements of quantum information
International Nuclear Information System (INIS)
Schleich, W.P.
2007-01-01
Elements of Quantum Information introduces the reader to the fascinating field of quantum information processing, which lives on the interface between computer science, physics, mathematics, and engineering. This interdisciplinary branch of science thrives on the use of quantum mechanics as a resource for high potential modern applications. With its wide coverage of experiments, applications, and specialized topics - all written by renowned experts - Elements of Quantum Information provides and indispensable, up-to-date account of the state of the art of this rapidly advancing field and takes the reader straight up to the frontiers of current research. The articles have first appeared as a special issue of the journal 'Fortschritte der Physik / Progress of Physics'. Since then, they have been carefully updated. The book will be an inspiring source of information and insight for anyone researching and specializing in experiments and theory of quantum information. Topics addressed in Elements of Quantum Information include - Cavity Quantum Electrodynamics - Segmented Paul Traps - Cold Atoms and Bose-Einstein Condensates in Microtraps, Optical Lattices, and on Atom Chips - Rydberg Gases - Factorization of Numbers with Physical Systems - Entanglement of Continuous Variables - NMR and Solid State Quantum Computation - Quantum Algorithms and Quantum Machines - Complexity Theory - Quantum Crytography. (orig.)
Multiple-scale approach for the expansion scaling of superfluid quantum gases
International Nuclear Information System (INIS)
Egusquiza, I. L.; Valle Basagoiti, M. A.; Modugno, M.
2011-01-01
We present a general method, based on a multiple-scale approach, for deriving the perturbative solutions of the scaling equations governing the expansion of superfluid ultracold quantum gases released from elongated harmonic traps. We discuss how to treat the secular terms appearing in the usual naive expansion in the trap asymmetry parameter ε and calculate the next-to-leading correction for the asymptotic aspect ratio, with significant improvement over the previous proposals.
International Nuclear Information System (INIS)
Kuznetsova, E. I.; Fel'dman, E. B.
2006-01-01
A method for exactly diagonalizing the XY Hamiltonian of an alternating open chain of spins s = 1/2 has been proposed on the basis of the Jordan-Wigner transformation and analysis of the dynamics of spinless fermions. The multiple-quantum spin dynamics of alternating open chains at high temperatures has been analyzed and the intensities of multiple-quantum coherences have been calculated. The problem of the transfer of a quantum state from one end of the alternating chain to the other is studied. It has been shown that the ideal transfer of qubits is possible in alternating chains with a larger number of spins than that in homogeneous chains
Directory of Open Access Journals (Sweden)
Simone Di Micco
2013-12-01
Full Text Available In this paper the stereostructural investigation of two new oxygenated polyketides, plakilactones G and H, isolated from the marine sponge Plakinastrella mamillaris collected at Fiji Islands, is reported. The stereostructural studies began on plakilactone H by applying an integrated approach of the NOE-based protocol and quantum mechanical calculations of 13C chemical shifts. In particular, plakilactone H was used as a template to extend the application of NMR-derived interproton distances to a highly flexible molecular system with simultaneous assignment of four non-contiguous stereocenters. Chemical derivatization and quantum mechanical calculations of 13C on plakilactone G along with a plausible biogenetic interconversion between plakilactone G and plakilactone H allowed us to determine the absolute configuration in this two new oxygenated polyketides.
Luminescence and ultrafast phenomena in InGaN multiple quantum wells
International Nuclear Information System (INIS)
Viswanath, Annamraju Kasi; Lee, J.I.; Kim, S.T.; Yang, G.M.; Lee, H.J.; Kim, Dongho
2007-01-01
High quality In 0.13 Ga 0.87 N/GaN multiple quantum wells (MQWs) on (0001) sapphire substrate were fabricated by MOCVD method. The quantum well thickness is as thin as 10 A, and the barrier thickness is 50 A. We have investigated these ultrathin MQWs by continuous wave (cw) and time-resolved spectroscopy in the picosecond time scales in a wide temperature range from 10 to 290 K. In the luminescence spectrum at 10 K, we observed a broad peak at 3.134 eV which was attributed to the quantum wells emission of InGaN. The full width at half maximum of this peak was 129 meV at 10 K and the broadening at low temperatures which was mostly inhomogeneous was thought to be due to compositional fluctuations and interfacial disorder in the alloy. We also observed an intense and narrow peak at 3.471 eV due to the GaN barrier. The temperature dependence of the luminescence was studied and the peak positions and the intensities of the different peaks were obtained. The activation energy of the InGaN quantum well emission peak was estimated as 69 meV. From the measurements of luminescence intensities and lifetimes at various temperatures, radiative and non-radiative recombination lifetimes were deduced. The results were explained by considering only the localization of the excitons due to potential fluctuations
Schemes of detecting nuclear spin correlations by dynamical decoupling based quantum sensing
Ma, Wen-Long Ma; Liu, Ren-Bao
Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical decoupling (DD) enhanced diamond quantum sensing has enabled NMR of single nuclear spins and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the frequency fingerprints of target nuclear spins. Such schemes, however, cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear spin clusters. Here we show that the first limitation can be overcome by using wavefunction fingerprints of target nuclear spins, which is much more sensitive than the ''frequency fingerprints'' to weak hyperfine interaction between the targets and a sensor, while the second one can be overcome by a new design of two-dimensional DD sequences composed of two sets of periodic DD sequences with different periods, which can be independently set to match two different transition frequencies. Our schemes not only offer an approach to breaking the resolution limit set by ''frequency gradients'' in conventional MRI, but also provide a standard approach to correlation spectroscopy for single-molecule NMR.
Advances in studying order and dynamics in condensed matter by NMR
International Nuclear Information System (INIS)
Voda, M.A.
2006-01-01
In this thesis, molecular transport in liquid samples is studied in terms of susceptibility induced magnetic field inhomogeneities and spectral distortions for interdiffusion in binary mixtures. Molecular order and dynamics are topics for two different soft solids, natural rubber and polyurethane. The influence of the mixture heterogeneity on the magnetic field homogeneity was investigated in terms of a spatial and time-dependent magnetic susceptibility. The effect of the heterogeneous distribution of magnetic susceptibility in liquid mixtures on the static and rf field homogeneity was simulated together with the corresponding spectral distortions. The problem of low magnetic field homogeneity provided by the Halbach type of magnets is discussed. The design of modified Halbach magnets is studied in order to increase the field homogeneity. The work was focused on two types of Halbach magnets, consisting of 16 and 24 magnet blocks, respectively. Different modifications were applied to these magnet designs, and the field homogeneity was significantly improved. The changes induced in molecular dynamics and order in stretched elastomers was investigated using multispin moments edited by multiple-quantum NMR. The main purpose of this part is to investigate the changes in proton residual dipolar coupling and the sensitivity of multiple quantum coherences of higher order for cross-linked natural rubber under uniaxial deformation. The effect of uniaxial deformation of a natural rubber band was investigated by measurements of second van Vleck moments and fourth moments edited by double-quantum and triple-quantum coherences, respectively. A spin diffusion experiment was employed for the elucidation of the morphology and domain sizes of a series of polyurethane samples. A proton DQ dipolar filer was used to select the magnetization of the rigid phase. The most probable morphology is three-dimensional for the TPU samples with a high content in HS as was established by a
Advances in studying order and dynamics in condensed matter by NMR
Energy Technology Data Exchange (ETDEWEB)
Voda, M.A.
2006-07-13
In this thesis, molecular transport in liquid samples is studied in terms of susceptibility induced magnetic field inhomogeneities and spectral distortions for interdiffusion in binary mixtures. Molecular order and dynamics are topics for two different soft solids, natural rubber and polyurethane. The influence of the mixture heterogeneity on the magnetic field homogeneity was investigated in terms of a spatial and time-dependent magnetic susceptibility. The effect of the heterogeneous distribution of magnetic susceptibility in liquid mixtures on the static and rf field homogeneity was simulated together with the corresponding spectral distortions. The problem of low magnetic field homogeneity provided by the Halbach type of magnets is discussed. The design of modified Halbach magnets is studied in order to increase the field homogeneity. The work was focused on two types of Halbach magnets, consisting of 16 and 24 magnet blocks, respectively. Different modifications were applied to these magnet designs, and the field homogeneity was significantly improved. The changes induced in molecular dynamics and order in stretched elastomers was investigated using multispin moments edited by multiple-quantum NMR. The main purpose of this part is to investigate the changes in proton residual dipolar coupling and the sensitivity of multiple quantum coherences of higher order for cross-linked natural rubber under uniaxial deformation. The effect of uniaxial deformation of a natural rubber band was investigated by measurements of second van Vleck moments and fourth moments edited by double-quantum and triple-quantum coherences, respectively. A spin diffusion experiment was employed for the elucidation of the morphology and domain sizes of a series of polyurethane samples. A proton DQ dipolar filer was used to select the magnetization of the rigid phase. The most probable morphology is three-dimensional for the TPU samples with a high content in HS as was established by a
Ruiz, Elia; Ferro, Victor R; Palomar, Jose; Ortega, Juan; Rodriguez, Juan Jose
2013-06-20
The interactions between ionic liquids (ILs) and acetone have been studied to obtain a further understanding of the behavior of their mixtures, which generally give place to an exothermic process, mutual miscibility, and negative deviation of Raoult's law. COSMO-RS was used as a suitable computational method to systematically analyze the excess enthalpy of IL-acetone systems (>300), in terms of the intermolecular interactions contributing to the mixture behavior. Spectroscopic and COSMO-RS results indicated that acetone, as a polar compound with strong hydrogen bond acceptor character, in most cases, establishes favorable hydrogen bonding with ILs. This interaction is strengthened by the presence of an acidic cation and an anion with dispersed charge and non-HB acceptor character in the IL. COSMO-RS predictions indicated that gas-liquid and vapor-liquid equilibrium data for IL-acetone systems can be finely tuned by the IL selection, that is, acting on the intermolecular interactions between the molecular and ionic species in the liquid phase. NMR measurements for IL-acetone mixtures at different concentrations were also carried out. Quantum-chemical calculations by using molecular clusters of acetone and IL species were finally performed. These results provided additional evidence of the main role played by hydrogen bonding in the behavior of systems containing ILs and HB acceptor compounds, such as acetone.
International Nuclear Information System (INIS)
Chen, Xin
2014-01-01
Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems
DEFF Research Database (Denmark)
Steffensen, O. M.; Birkedal, Dan; Hanberg, J.
1995-01-01
The effects of CH4/H2 reactive ion etching (RIE) on the optical properties of an InP/InGaAs multiple-quantum-well structure have been investigated by low-temperature photoluminescence (PL). The structure consisted of eight InGaAs quantum wells, lattice matched to InP, with nominal thicknesses of 0...
Krasnoshchekov, Sergey V; Stepanov, Nikolay F
2013-11-14
In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys. 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.
Tiainen, Mika; Soininen, Pasi; Laatikainen, Reino
2014-05-01
The quantitative interpretation of (1)H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing, protein interactions, relaxation differences of the species, experimental artifacts and, furthermore, the spectra may contain unknown components and macromolecular background which cannot be easily separated from baseline. In this work, tools and strategies for quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra from complex mixtures were developed and systematically assessed. In the present approach, the signals of well-defined, stoichiometric components are described by a QM model, while the background is described by a multiterm baseline function and the unknown signals using optimizable and adjustable lines, regular multiplets or any spectral structures which can be composed from spectral lines. Any prior knowledge available from the spectrum can also be added to the model. Fitting strategies for weak and strongly overlapping spectral systems were developed and assessed using two basic model systems, the metabolite mixtures without and with macromolecular (serum) background. The analyses show that if the spectra are measured in high-throughput manner, the consistent absolute quantification demands some calibration to compensate the different response factors of the protons and compounds. On the other hand, the results show that also the T2-edited spectra can be measured so that they obey well the QM rules. In general, qQMSA exploits and interprets the spectral information in maximal way taking full advantage from the QM properties of the spectra and, at the same time, offers chemical confidence which means that individual components can be identified with high confidence on the basis of their accurate spectral parameters. Copyright © 2014 Elsevier Inc. All rights reserved.
International Nuclear Information System (INIS)
Garon, Ariane
2014-01-01
Since the foundations of quantum physics have been laid, our knowledge of it never ceased to grow and this field of science naturally split into diverse specialized branches. The first part of this thesis focuses on a problem which concerns all branches of quantum physics, which is the visualization of quantum systems. The non-intuitive aspect of quantum physics justifies a shared desire to visualize quantum systems. In the present work, we develop a method to visualize any operators in these systems, including in particular state operators (density matrices), Hamiltonians and propagators. The method, referred to as DROPS (Discrete Representation of spin OPeratorS), is based on a generalization of Wigner representations, presented in this document. The resulting visualization of an operator A is called its DROPS representation or visualization. We demonstrate its intuitive character by illustrating a series of concepts in nuclear magnetic resonance (NMR) spectroscopy for systems consisting of two spin-1/2 particles. The second part of this thesis is concerned with a problem of optimal control which finds applications in the fields of NMR spectroscopy, medical imagery and quantum computing, to cite a few. The problem of creating a propagator in the shortest amount of time is considered, and the results are extended to solve the closely related problem of creating rotations in the smallest amount of time. The approach used here differs from the previous results on the subject by solving the problem using the Pontryagin's maximum principle and by its detailed consideration of singular controls and trajectories.
NMR investigations of molecular dynamics
Palmer, Arthur
2011-03-01
NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.
International Nuclear Information System (INIS)
Dziekański, Paweł; Grudziąż, Katarzyna; Jarvoll, Patrik; Koźmiński, Wiktor; Zawadzka-Kazimierczuk, Anna
2015-01-01
Intrinsically disordered proteins (IDPs) have recently attracted much interest, due to their role in many biological processes, including signaling and regulation mechanisms. High-dimensional 13 C direct-detected NMR experiments have proven exceptionally useful in case of IDPs, providing spectra with superior peak dispersion. Here, two such novel experiments recorded with non-uniform sampling are introduced, these are 5D HabCabCO(CA)NCO and 5D HNCO(CA)NCO. Together with the 4D (HACA)CON(CA)NCO, an extension of the previously published 3D experiments (Pantoja-Uceda and Santoro in J Biomol NMR 59:43–50, 2014. doi: 10.1007/s10858-014-9827-1 10.1007/s10858-014-9827-1 ), they form a set allowing for complete and reliable resonance assignment of difficult IDPs. The processing is performed with sparse multidimensional Fourier transform based on the concept of restricting (fixing) some of spectral dimensions to a priori known resonance frequencies. In our study, a multiple-fixing method was developed, that allows easy access to spectral data. The experiments were tested on a resolution-demanding alpha-synuclein sample. Due to superior peak dispersion in high-dimensional spectrum and availability of the sequential connectivities between four consecutive residues, the overwhelming majority of resonances could be assigned automatically using the TSAR program
Spin Choreography: Basic Steps in High Resolution NMR (by Ray Freeman)
Minch, Michael J.
1998-02-01
There are three orientations that NMR courses may take. The traditional molecular structure course focuses on the interpretation of spectra and the use of chemical shifts, coupling constants, and nuclear Overhauser effects (NOE) to sort out subtle details of structure and stereochemistry. Courses can also focus on the fundamental quantum mechanics of observable NMR parameters and processes such a spin-spin splitting and relaxation. More recently there are courses devoted to the manipulation of nuclear spins and the basic steps of one- and two-dimensional NMR experiments. Freeman's book is directed towards the latter audience. Modern NMR methods offer a myriad ways to extract information about molecular structure and motion by observing the behavior of nuclear spins under a variety of conditions. In Freeman's words: "We can lead the spins through an intricate dance, carefully programmed in advance, to enhance, simplify, correlate, decouple, edit or assign NMR spectra." This is a carefully written, well-illustrated account of how this dance is choreographed by pulse programming, double resonance, and gradient effects. Although well written, this book is not an easy read; every word counts. It is recommended for graduate courses that emphasize the fundamentals of magnetic resonance. It is not a text on interpretation of spectra.
Efficiency enhancement of InGaN/GaN multiple quantum wells with graphene layer
International Nuclear Information System (INIS)
Deng, Zhen; Li, Zishen; Jiang, Yang; Ma, Ziguang; Fang, Yutao; Li, Yangfeng; Wang, Wenxin; Jia, Haiqiang; Chen, Hong
2015-01-01
In this work, a novel hybrid graphene/InGaN-based multiple quantum wells (MQWs) structure has been fabricated. Compared to the sample conventional structure (CS), the utilization of graphene transferred on top GaN layer significantly enhances the internal quantum efficiency and relatively photoluminescence intensity. Furthermore, the excitons in the MQWs of sample hybrid structure (HS) have a shorter decay lifetime of 3.4 ns than that of 6.7 ns for sample CS. These results are probably attributed to the free carriers in the graphene layer, which can screen the piezoelectric field in the active region and thus present a free quantum-confined Stark effect-like behavior. Our work demonstrates that the graphene on the top GaN layer can effectively increase the recombination rate in sample HS, which may further improve LEDs' performance. (orig.)
Tan, Mingqian; Lin, Zhuyi; Zu, Yinxue; Zhu, Beiwei; Cheng, Shasha
2018-07-01
Instant sea cucumber has become one popular product due to its convenience to eat, favourable taste and minimal loss of nutrients and bioactive components. However, there was rare information about the water dynamic of instant sea cucumber subjected to multiple freeze-thaw cycles. In this study, low-field nuclear magnetic resonance (LF-NMR) and magnetic resonance image (MRI) were employed to investigate the effect of freeze-thaw cycles on water status of instant sea cucumber. Four water populations corresponding to strongly bound water, weakly bound water, immobile water and free water were observed in instant sea cucumber. With the increase of freeze-thaw cycles, the transverse relaxation time of immobile and free water increased, while the peak area of free water decreased significantly. MRI enabled the visualization of water migration of instant sea cucumber during multiple freeze-thaw cycles. Multiple freeze-thaw cycles also led to significant changes of other quality properties including thawing loss, WHC, color parameters, texture and protein content, and enlarge the interspace between fiber network in microstructure. Good correlations between T 22 , A 22 , A 23 and thaw loss, WHC, L*, hardness and collagen content (0.873 ≤ r ≤ 0.958) revealed LF-NMR may be an effective real-time monitoring method of these physicochemical parameters as a non-destructive technique. Copyright © 2018 Elsevier Ltd. All rights reserved.
Multiple-event probability in general-relativistic quantum mechanics
International Nuclear Information System (INIS)
Hellmann, Frank; Mondragon, Mauricio; Perez, Alejandro; Rovelli, Carlo
2007-01-01
We discuss the definition of quantum probability in the context of 'timeless' general-relativistic quantum mechanics. In particular, we study the probability of sequences of events, or multievent probability. In conventional quantum mechanics this can be obtained by means of the 'wave function collapse' algorithm. We first point out certain difficulties of some natural definitions of multievent probability, including the conditional probability widely considered in the literature. We then observe that multievent probability can be reduced to single-event probability, by taking into account the quantum nature of the measuring apparatus. In fact, by exploiting the von-Neumann freedom of moving the quantum/classical boundary, one can always trade a sequence of noncommuting quantum measurements at different times, with an ensemble of simultaneous commuting measurements on the joint system+apparatus system. This observation permits a formulation of quantum theory based only on single-event probability, where the results of the wave function collapse algorithm can nevertheless be recovered. The discussion also bears on the nature of the quantum collapse
International Nuclear Information System (INIS)
Kneeland, J.B.; Lee, B.C.P.; Whalen, J.P.; Knowles, R.J.R.; Cahill, P.T.
1984-01-01
Although still quite new, NMR imaging has already emerged as a safe, noninvasive, painless, and effective diagnostic modality requiring no ionizing radiation. Also, NMR appears already to have established itself as the method of choice for the examination of the brain spinal cord (excluding herniated disks). Another area in which NMR excels is in the examination of the pelvis. The use of surface coils offers the promise of visualizing structures with resolution unobtainable by any other means. In addition, NMR, with its superb visualization of vascular structures and potential ability to measure flow, may soon revolutionize the diagnosis of cardiovascular disease. Finally, NMR, through biochemically and physiologically based T/sub 1/ and T/sub 2/ indices or through spectroscopy, may provide a means of monitoring therapeutic response so as to permit tailoring of treatment to the individual patient. In short, NMR is today probably at the same stage as the x-ray was in Roentgen's day
Biological activities of a new compound isolated from the aerial parts ...
African Journals Online (AJOL)
A new compound trivially named vitexcarpan was isolated from the ethyl acetate fraction of Vitex agnus castus. The structure of compound was elucidated with the help of spectroscopic techniques: 13C NMR, 1H NMR, heteronuclear multiple bond correlation (HMBC), heteronuclear multiple quantum coherence (HMQC), ...
TG/DTG, FT-ICR Mass Spectrometry, and NMR Spectroscopy Study of Heavy Fuel Oil
Elbaz, Ayman M.; Abdul Jameel, Abdul Gani; Hourani, Nadim; Emwas, Abdul-Hamid M.; Sarathy, Mani; Roberts, William L.
2015-01-01
infusion atmospheric pressure chemical ionization Fourier transform ion cyclotron resonance mass spectrometry (APCI-FTICR MS), high resolution 1H nuclear magnetic resonance (NMR), 13C NMR, and two-dimensional heteronuclear multiple bond correlation (HMBC
Quantum criticality in electron-doped BaFe2-xNixAs2.
Zhou, R; Li, Z; Yang, J; Sun, D L; Lin, C T; Zheng, Guo-qing
2013-01-01
A quantum critical point is a point in a system's phase diagram at which an order is completely suppressed at absolute zero temperature (T). The presence of a quantum critical point manifests itself in the finite-T physical properties, and often gives rise to new states of matter. Superconductivity in the cuprates and in heavy fermion materials is believed by many to be mediated by fluctuations associated with a quantum critical point. In the recently discovered iron-pnictide superconductors, we report transport and NMR measurements on BaFe(2-x)Ni(x)As₂ (0≤x≤0.17). We find two critical points at x(c1)=0.10 and x(c2)=0.14. The electrical resistivity follows ρ=ρ₀+AT(n), with n=1 around x(c1) and another minimal n=1.1 at x(c2). By NMR measurements, we identity x(c1) to be a magnetic quantum critical point and suggest that x(c2) is a new type of quantum critical point associated with a nematic structural phase transition. Our results suggest that the superconductivity in carrier-doped pnictides is closely linked to the quantum criticality.
Multiple particle production processes in the ''light'' of quantum optics
International Nuclear Information System (INIS)
Friedlander, E.M.
1990-09-01
Ever since the observation that high-energy ''nuclear active'' cosmic-ray particles create bunches of penetrating particles upon hitting targets, a controversy has raged about whether these secondaries are created in a ''single act'' or whether many hadrons are just the result of an intra-nuclear cascade, yielding one meson in every step. I cannot escape the impression that: the latter kind of model appeals naturally as a consequence of an innate bio-morphism in our way of thinking and that in one guise or another it has tenaciously survived to this day, also for hadron-hadron collisions, via multi-peripheral models to the modern parton shower approach. Indeed, from the very beginning of theoretical consideration of multiparticle production, the possibility of many particles arising from a single ''hot'' system has been explored, with many fruitful results, not the least of which are the s 1/4 dependence of the mean produced particle multiplicity and the ''thermal'' shape of the P T spectra. An important consequence of the thermodynamical-hydrodynamical models is that particle emission is treated in analogy to black-body radiation, implying for the secondaries a set of specific Quantum-Statistical properties, very similar to those observed in quantum optics. From here on I shall try to review a number of implications and applications of this QS analogy in the study of multiplicity distributions of the produced secondaries. I will touch only in passing another very important topic of this class, the Bose-Einstein two-particle correlations
The quantum double in integrable quantum field theory
International Nuclear Information System (INIS)
Bernard, D.; LeClair, A.
1993-01-01
Various aspects of recent works on affine quantum group symmetry of integrable 2D quantum field theory are reviewed and further clarified. A geometrical meaning is given to the quantum double, and other properties of quantum groups. The S-matrix is identified with the universal R-matrix. Multiplicative presentations of the yangian double are analyzed. (orig.)
PDBStat: a universal restraint converter and restraint analysis software package for protein NMR
International Nuclear Information System (INIS)
Tejero, Roberto; Snyder, David; Mao, Binchen; Aramini, James M.; Montelione, Gaetano T.
2013-01-01
The heterogeneous array of software tools used in the process of protein NMR structure determination presents organizational challenges in the structure determination and validation processes, and creates a learning curve that limits the broader use of protein NMR in biology. These challenges, including accurate use of data in different data formats required by software carrying out similar tasks, continue to confound the efforts of novices and experts alike. These important issues need to be addressed robustly in order to standardize protein NMR structure determination and validation. PDBStat is a C/C++ computer program originally developed as a universal coordinate and protein NMR restraint converter. Its primary function is to provide a user-friendly tool for interconverting between protein coordinate and protein NMR restraint data formats. It also provides an integrated set of computational methods for protein NMR restraint analysis and structure quality assessment, relabeling of prochiral atoms with correct IUPAC names, as well as multiple methods for analysis of the consistency of atomic positions indicated by their convergence across a protein NMR ensemble. In this paper we provide a detailed description of the PDBStat software, and highlight some of its valuable computational capabilities. As an example, we demonstrate the use of the PDBStat restraint converter for restrained CS-Rosetta structure generation calculations, and compare the resulting protein NMR structure models with those generated from the same NMR restraint data using more traditional structure determination methods. These results demonstrate the value of a universal restraint converter in allowing the use of multiple structure generation methods with the same restraint data for consensus analysis of protein NMR structures and the underlying restraint data
PDBStat: a universal restraint converter and restraint analysis software package for protein NMR
Energy Technology Data Exchange (ETDEWEB)
Tejero, Roberto [Rutgers, The State University of New Jersey, Center for Advanced Biotechnology and Medicine (United States); Snyder, David [William Paterson University, Department of Chemistry (United States); Mao, Binchen; Aramini, James M.; Montelione, Gaetano T., E-mail: guy@cabm.rutgers.edu [Rutgers, The State University of New Jersey, Center for Advanced Biotechnology and Medicine (United States)
2013-08-15
The heterogeneous array of software tools used in the process of protein NMR structure determination presents organizational challenges in the structure determination and validation processes, and creates a learning curve that limits the broader use of protein NMR in biology. These challenges, including accurate use of data in different data formats required by software carrying out similar tasks, continue to confound the efforts of novices and experts alike. These important issues need to be addressed robustly in order to standardize protein NMR structure determination and validation. PDBStat is a C/C++ computer program originally developed as a universal coordinate and protein NMR restraint converter. Its primary function is to provide a user-friendly tool for interconverting between protein coordinate and protein NMR restraint data formats. It also provides an integrated set of computational methods for protein NMR restraint analysis and structure quality assessment, relabeling of prochiral atoms with correct IUPAC names, as well as multiple methods for analysis of the consistency of atomic positions indicated by their convergence across a protein NMR ensemble. In this paper we provide a detailed description of the PDBStat software, and highlight some of its valuable computational capabilities. As an example, we demonstrate the use of the PDBStat restraint converter for restrained CS-Rosetta structure generation calculations, and compare the resulting protein NMR structure models with those generated from the same NMR restraint data using more traditional structure determination methods. These results demonstrate the value of a universal restraint converter in allowing the use of multiple structure generation methods with the same restraint data for consensus analysis of protein NMR structures and the underlying restraint data.
Energy Technology Data Exchange (ETDEWEB)
Prudaev, I. A., E-mail: funcelab@gmail.com; Kopyev, V. V.; Romanov, I. S.; Oleynik, V. L. [National Research Tomsk State University (Russian Federation)
2017-02-15
The dependences of the quantum efficiency of InGaN/GaN multiple quantum well light-emitting diodes on the temperature and excitation level are studied. The experiment is performed for two luminescence excitation modes. A comparison of the results obtained during photo- and electroluminescence shows an additional (to the loss associated with Auger recombination) low-temperature loss in the high-density current region. This causes inversion of the temperature dependence of the quantum efficiency at temperatures lower than 220–300 K. Analysis shows that the loss is associated with electron leakage from the light-emitting-diode active region. The experimental data are explained using the ballistic-overflow model. The simulation results are in qualitative agreement with the experimental dependences of the quantum efficiency on temperature and current density.
Dicke states in multiple quantum dots
Sitek, Anna; Manolescu, Andrei
2013-10-01
We present a theoretical study of the collective optical effects which can occur in groups of three and four quantum dots. We define conditions for stable subradiant (dark) states, rapidly decaying super-radiant states, and spontaneous trapping of excitation. Each quantum dot is treated like a two-level system. The quantum dots are, however, realistic, meaning that they may have different transition energies and dipole moments. The dots interact via a short-range coupling which allows excitation transfer across the dots, but conserves the total population of the system. We calculate the time evolution of single-exciton and biexciton states using the Lindblad equation. In the steady state the individual populations of each dot may have permanent oscillations with frequencies given by the energy separation between the subradiant eigenstates.
Tricot, Grégory; Mentré, Olivier; Cristol, Sylvain; Delevoye, Laurent
2012-12-17
We report here a complete structural characterization of a new lead Pb(4)(VO(2))(PO(4))(3) vanadophosphate compound by single crystal X-ray diffraction and (51)V and (31)P solid-state NMR spectroscopy. Although structural data are commonly used for the estimation of bond lengths and further delimitation of the true coordination number (e.g., octahedral: 6 versus 5 + 1 versus 4 + 2), we show here for the first time by solid-state NMR a more accurate appreciation of the V-O bonding scheme in this complex oxide which appears well adapted to the full series of vanado-phosphate materials. The direct characterization of V-O-P bridges through the J-mediated correlation (51)V{(31)P} heteronuclear multiple quantum coherence (J-HMQC) technique allows a contrasted hierarchy of the V-O electronic delocalization and indirectly supports the presence or not of the V-O bond. In the reported lead vanado-phosphate structure, the two vanadium polyhedra that have been assigned to octahedra from a bond length point of view have been finally reclassified as tetra- and penta-coordinated units on the basis of the solid-state NMR results. More generally, we believe that the improved characterization of interatomic bonds in various vanado-phosphate structures by solid-state NMR will contribute to a better understanding of the structure/property relationships in this important class of materials.
Some analogies between quantum cloning and quantum deleting
International Nuclear Information System (INIS)
Qiu Daowen
2002-01-01
We further verify the impossibility of deleting an arbitrary unknown quantum state, and also show it is impossible to delete two nonorthogonal quantum states as a consequence of unitarity of quantum mechanics. A quantum approximate (deterministic) deleting machine and a probabilistic (exact) deleting machine are constructed. The estimation for the global fidelity characterizing the efficiency of the quantum approximate deleting is given. We then demonstrate that unknown nonorthogonal states chosen from a set with their multiple copies can evolve into a linear superposition of multiple deletions and failure branches by a unitary process if and only if the states are linearly independent. It is notable that the proof for necessity is somewhat different from Pati's [Phys. Rev. Lett. 83, 2849 (1999)]. Another deleting machine for the input states that are unnecessarily linearly independent is also presented. The bounds on the success probabilities of these deleting machines are derived. So we expound some preliminary analogies between quantum cloning and deleting
Experimental magic state distillation for fault-tolerant quantum computing.
Souza, Alexandre M; Zhang, Jingfu; Ryan, Colm A; Laflamme, Raymond
2011-01-25
Any physical quantum device for quantum information processing (QIP) is subject to errors in implementation. In order to be reliable and efficient, quantum computers will need error-correcting or error-avoiding methods. Fault-tolerance achieved through quantum error correction will be an integral part of quantum computers. Of the many methods that have been discovered to implement it, a highly successful approach has been to use transversal gates and specific initial states. A critical element for its implementation is the availability of high-fidelity initial states, such as |0〉 and the 'magic state'. Here, we report an experiment, performed in a nuclear magnetic resonance (NMR) quantum processor, showing sufficient quantum control to improve the fidelity of imperfect initial magic states by distilling five of them into one with higher fidelity.
Role of hydration in the phase transition of polypeptides investigated by NMR and Raman spectroscopy
Czech Academy of Sciences Publication Activity Database
Dybal, Jiří; Schmidt, Pavel; Kříž, Jaroslav; Kurková, Dana; Rodriguez-Cabello, J. C.; Alonso, M.
2004-01-01
Roč. 205, - (2004), s. 143-150 ISSN 1022-1360 R&D Projects: GA AV ČR IAA4050208 Institutional research plan: CEZ:AV0Z4050913 Keywords : NMR * quantum chemistry * Raman spectroscopy Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.691, year: 2004
International Nuclear Information System (INIS)
Helgesen, P.
1992-04-01
In this work the author investigate the subband nature of multiple quantum well structures by photoconductance spectroscopy, optical absorption measurements and tunneling experiments. Both interband and intraband transitions have been studied. The work is aimed at making an infrared detector using wide band gap semiconductors. 14 refs
Adiabatic quantum computing with spin qubits hosted by molecules.
Yamamoto, Satoru; Nakazawa, Shigeaki; Sugisaki, Kenji; Sato, Kazunobu; Toyota, Kazuo; Shiomi, Daisuke; Takui, Takeji
2015-01-28
A molecular spin quantum computer (MSQC) requires electron spin qubits, which pulse-based electron spin/magnetic resonance (ESR/MR) techniques can afford to manipulate for implementing quantum gate operations in open shell molecular entities. Importantly, nuclear spins, which are topologically connected, particularly in organic molecular spin systems, are client qubits, while electron spins play a role of bus qubits. Here, we introduce the implementation for an adiabatic quantum algorithm, suggesting the possible utilization of molecular spins with optimized spin structures for MSQCs. We exemplify the utilization of an adiabatic factorization problem of 21, compared with the corresponding nuclear magnetic resonance (NMR) case. Two molecular spins are selected: one is a molecular spin composed of three exchange-coupled electrons as electron-only qubits and the other an electron-bus qubit with two client nuclear spin qubits. Their electronic spin structures are well characterized in terms of the quantum mechanical behaviour in the spin Hamiltonian. The implementation of adiabatic quantum computing/computation (AQC) has, for the first time, been achieved by establishing ESR/MR pulse sequences for effective spin Hamiltonians in a fully controlled manner of spin manipulation. The conquered pulse sequences have been compared with the NMR experiments and shown much faster CPU times corresponding to the interaction strength between the spins. Significant differences are shown in rotational operations and pulse intervals for ESR/MR operations. As a result, we suggest the advantages and possible utilization of the time-evolution based AQC approach for molecular spin quantum computers and molecular spin quantum simulators underlain by sophisticated ESR/MR pulsed spin technology.
Fragment based drug discovery: practical implementation based on ¹⁹F NMR spectroscopy.
Jordan, John B; Poppe, Leszek; Xia, Xiaoyang; Cheng, Alan C; Sun, Yax; Michelsen, Klaus; Eastwood, Heather; Schnier, Paul D; Nixey, Thomas; Zhong, Wenge
2012-01-26
Fragment based drug discovery (FBDD) is a widely used tool for discovering novel therapeutics. NMR is a powerful means for implementing FBDD, and several approaches have been proposed utilizing (1)H-(15)N heteronuclear single quantum coherence (HSQC) as well as one-dimensional (1)H and (19)F NMR to screen compound mixtures against a target of interest. While proton-based NMR methods of fragment screening (FBS) have been well documented and are widely used, the use of (19)F detection in FBS has been only recently introduced (Vulpetti et al. J. Am. Chem. Soc.2009, 131 (36), 12949-12959) with the aim of targeting "fluorophilic" sites in proteins. Here, we demonstrate a more general use of (19)F NMR-based fragment screening in several areas: as a key tool for rapid and sensitive detection of fragment hits, as a method for the rapid development of structure-activity relationship (SAR) on the hit-to-lead path using in-house libraries and/or commercially available compounds, and as a quick and efficient means of assessing target druggability.
The NMR probe of high-Tc materials and correlated electron systems. 2. ed.
International Nuclear Information System (INIS)
Walstedt, Russell E.
2018-01-01
This new edition updates readers in three areas of NMR studies, namely, recent developments in high-T c materials, heavy fermion systems and actinide oxides are presented. The NMR probe has yielded a vast array of data for solid state materials, corresponding to different compounds, ionic sites, and nuclear species, as well as to a wide variety of experimental conditions. The last two parts of the book are completely new in this edition, while the first part has seen major updates. This edition features the latest developments for high-T c materials, especially the advances in the area of pseudogap studies are reviewed. An in depth overview of heavy fermion systems is presented in the second part, notably Kondo lattices, quantum critical points and unconventional superconductivity are areas of intense research recently and are covered extensively. Finally, valuable information from NMR studies with actinide oxides will be provided. Ongoing analysis and discussion of NMR data have resulted in a wealth of important insights into the physics of these exotic systems. The aims of this monograph are manifold. First, it reviews NMR methodology as it has been applied to the different studies. This is addressed to NMR practitioners and to physics laypersons alike. Next, it presents a review of NMR measurements and the wide variety of phenomena which they represent. The third phase is to recount the theoretical model calculations and other proposals which have been put forward to account for these data.
Non-Bloch decay of Rabi oscillations in liquid state NMR
Chakrabarti, Arnab; Bhattacharyya, Rangeet
2018-03-01
Rabi oscillations are known to exhibit non-Bloch behaviour in anisotropic media. In this letter, we report an experimental observation of non-Bloch decay of Rabi oscillations in isotropic liquid state NMR. To avoid the dephasing due to the radio-frequency inhomogeneities, we develop a modified version of the rotary echo protocol and use it to determine the decay rates of Rabi oscillations. We find that the measured decay rates are proportional to the square of the Rabi frequencies and the proportionality constant is of the order of tens of picoseconds. Further, we show that this non-Bloch nature of the decay rates becomes less prominent with increasing temperature. The implications of the presence of non-Bloch decay rates in liquid state NMR in the context of ensemble quantum computing are also discussed.
International Nuclear Information System (INIS)
Anderson, K.K.; Donnelly, J.P.; Wang, C.A.; Woodhouse, J.D.; Haus, H.A.
1988-01-01
A new method has been developed for compositional mixing of heterostructures by ion bombardment at elevated temperatures. Complete mixing of a 1-μm-thick GaAs/AlGaAs 40-period multiple quantum well layer has been achieved by bombardment with 380 keV Ne + ions for 1 h with the sample at 700 0 C. This temperature is much lower than the annealing temperatures used in other vacancy-enhanced disordering techniques, and even lower temperatures and shorter durations should be possible. Compositional disordering is verified by sputter-profile Auger electron spectroscopy and transmission electron microscopy. Complete mixing is also demonstrated by optical transmission spectra of the disordered material, which exhibit the same band edge as a uniform alloy with the average aluminum mole fraction of the multiple quantum well layer
Directory of Open Access Journals (Sweden)
Ja-Ryong Koo
2012-03-01
Full Text Available We demonstrate red phosphorescent organic light-emitting diodes (OLEDs with multiple quantum well structures which confine triplet exciton inside an emitting layer (EML region. Five types of OLEDs, from a single to five quantum wells, are fabricated with charge control layers to produce high efficiencies, and the performance of the devices is investigated. The improved quantum efficiency and lifetime of the OLED with four quantum wells, and its suppressed quantum efficiency roll-off of 17.6%, can be described by the increased electron–hole charge balance owing to the bipolar property as well as the efficient triplet exciton confinement within each EML, and by prevention of serious triplet–triplet and/or triplet–polaron annihilation as well as the Förster self-quenching due to charge control layers.
Reducing constraints on quantum computer design by encoded selective recoupling
International Nuclear Information System (INIS)
Lidar, D.A.; Wu, L.-A.
2002-01-01
The requirement of performing both single-qubit and two-qubit operations in the implementation of universal quantum logic often leads to very demanding constraints on quantum computer design. We show here how to eliminate the need for single-qubit operations in a large subset of quantum computer proposals: those governed by isotropic and XXZ , XY -type anisotropic exchange interactions. Our method employs an encoding of one logical qubit into two physical qubits, while logic operations are performed using an analogue of the NMR selective recoupling method
Ordered quantum-ring chains grown on a quantum-dot superlattice template
International Nuclear Information System (INIS)
Wu Jiang; Wang, Zhiming M.; Holmes, Kyland; Marega, Euclydes; Mazur, Yuriy I.; Salamo, Gregory J.
2012-01-01
One-dimensional ordered quantum-ring chains are fabricated on a quantum-dot superlattice template by molecular beam epitaxy. The quantum-dot superlattice template is prepared by stacking multiple quantum-dot layers and quantum-ring chains are formed by partially capping quantum dots. Partially capping InAs quantum dots with a thin layer of GaAs introduces a morphological change from quantum dots to quantum rings. The lateral ordering is introduced by engineering the strain field of a multi-layer InGaAs quantum-dot superlattice.
Detected-jump-error-correcting quantum codes, quantum error designs, and quantum computation
International Nuclear Information System (INIS)
Alber, G.; Mussinger, M.; Beth, Th.; Charnes, Ch.; Delgado, A.; Grassl, M.
2003-01-01
The recently introduced detected-jump-correcting quantum codes are capable of stabilizing qubit systems against spontaneous decay processes arising from couplings to statistically independent reservoirs. These embedded quantum codes exploit classical information about which qubit has emitted spontaneously and correspond to an active error-correcting code embedded in a passive error-correcting code. The construction of a family of one-detected-jump-error-correcting quantum codes is shown and the optimal redundancy, encoding, and recovery as well as general properties of detected-jump-error-correcting quantum codes are discussed. By the use of design theory, multiple-jump-error-correcting quantum codes can be constructed. The performance of one-jump-error-correcting quantum codes under nonideal conditions is studied numerically by simulating a quantum memory and Grover's algorithm
Saheb, Vahid; Sheikhshoaie, Iran
2011-10-15
The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound. Time-dependent density functional theory (TDDFT) method is used to calculate the UV-visible spectrum of NDHA. Vibrational frequencies are determined experimentally and compared with those obtained theoretically. Vibrational assignments and analysis of the fundamental modes of the compound are also performed. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR and (13)C NMR chemical shifts calculated by all DFT methods are consistent with the experimental data. However, the NMR shielding tensors computed at the B3LYP/6-31+G(d,p) level of theory are in better agreement with experimental (1)H NMR and (13)C NMR spectra. The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA. In addition, some quantum descriptors of the molecule are calculated and conformational analysis is performed and the results were compared with the crystallographic data. Copyright © 2011 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Xia, Y.; Vinter, B.; Chauveau, J.-M.; Brault, J.; Nemoz, M.; Teisseire, M.; Leroux, M.
2011-01-01
Nonpolar (1120) Al 0.2 Ga 0.8 N/GaN multiple quantum wells (MQWs) have been grown by molecular beam epitaxy on (1120) Zn 0.74 Mg 0.26 O templates on r-plane sapphire substrates. The quantum wells exhibit well-resolved photoluminescence peaks in the ultra-violet region, and no sign of quantum confined Stark effect is observed in the complete multiple quantum well series. The results agree well with flat band quantum well calculations. Furthermore, we show that the MQW structures are strongly polarized along the [0001] direction. The origin of the polarization is discussed in terms of the strain anisotropy dependence of the exciton optical oscillator strengths.
Quantum Correlations in Mixed-State Metrology
Directory of Open Access Journals (Sweden)
Kavan Modi
2011-12-01
Full Text Available We analyze the effects of quantum correlations, such as entanglement and discord, on the efficiency of phase estimation by studying four quantum circuits that can be readily implemented using NMR techniques. These circuits define a standard strategy of repeated single-qubit measurements, a classical strategy where only classical correlations are allowed, and two quantum strategies where nonclassical correlations are allowed. In addition to counting space (number of qubits and time (number of gates requirements, we introduce mixedness as a key constraint of the experiment. We compare the efficiency of the four strategies as a function of the mixedness parameter. We find that the quantum strategy gives sqrt[N] enhancement over the standard strategy for the same amount of mixedness. This result applies even for highly mixed states that have nonclassical correlations but no entanglement.
Jayanthi, S; Chatterjee, Bhaswati; Raghothama, S
2009-10-01
Solid state NMR (SSNMR) experiments on heteronuclei in natural abundance are described for three synthetically designed tripeptides Piv-(L)Pro-(L)Pro-(L)Phe-OMe (1), Piv-(D)Pro-(L)Pro-(L)Phe-OMe (2), and Piv-(D)Pro-(L)Pro-(L)Phe-NHMe (3). These peptides exist in different conformation as shown by solution state NMR and single crystal X-ray analysis (Chatterjee et al., Chem Eur J 2008, 14, 6192). In this study, SSNMR has been used to probe the conformations of these peptides in their powder form. The (13)C spectrum of peptide (1) showed doubling of resonances corresponding to cis/cis form, unlike in solution where the similar doubling is attributed to cis/trans form. This has been confirmed by the chemical shift differences of C(beta) and C(gamma) carbon of Proline in peptide (1) both in solution and SSNMR. Peptide (2) and (3) provided single set of resonances which represented all trans form across the di-Proline segment. The results are in agreement with the X-ray analysis. Solid state (15)N resonances, especially from Proline residues provided additional information, which is normally not observable in solution state NMR. (1)H chemical shifts are also obtained from a two-dimensional heteronuclear correlation experiment between (1)H--(13)C. The results confirm the utility of NMR as a useful tool for identifying different conformers in peptides in the solid state. (c) 2009 Wiley Periodicals, Inc. Biopolymers 91: 851-860, 2009.
FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives
Directory of Open Access Journals (Sweden)
Ö. Alver
2017-07-01
Full Text Available New ferrocene derivatives as N-(3-piperidin-1-ylpropylferrocenamide (Fc-3ppa and N-(pyridine-3-ylmethylferrocenamide (Fc-3pica and structural investigations were carried out with 1H, 13C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O and Fc-3pica (FeC17H16N2O was also supported by density functional theory (DFT used by B3LYP functional and 6-31G(d or 6-311++G(d,p basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.
Srinivasan, S.; Magusin, P.C.M.M.
2011-01-01
Using double-quantum 2H MAS NMR with 45Sc recoupling and Bloch–Siegert compensated 2H–{45Sc} TRAPDOR we have identified the overlapping NMR signals of deuterium with and without scandium neighbors in Mg0.65Sc0.35D2, a candidate lightweight material for hydrogen storage. At room temperature we also
Strain-balanced InGaN/GaN multiple quantum wells
Energy Technology Data Exchange (ETDEWEB)
Van Den Broeck, D. M.; Hosalli, A. M.; Bedair, S. M. [Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Bharrat, D.; El-Masry, N. A. [Department of Material Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States)
2014-07-21
InGaN/GaN multiple quantum well (MQW) structures suffer from a high amount of compressive strain in the InGaN wells and the accompanied piezoelectric field resulting in both a blue shift in emission and a reduction of emission intensity. We report the growth of In{sub x}Ga{sub 1−x}N/GaN “strain-balanced” multiple quantum wells (SBMQWs) grown on thick In{sub y}Ga{sub 1−y}N templates for x > y by metal organic chemical vapor deposition. SBMQWs consist of alternating layers of In{sub x}Ga{sub 1−x}N wells and GaN barriers under compressive and tensile stress, respectively, which have been lattice matched to a thick In{sub y}Ga{sub 1−y}N template. Growth of the In{sub y}Ga{sub 1−y}N template is also detailed in order to achieve thick, relaxed In{sub y}Ga{sub 1−y}N grown on GaN without the presence of V-grooves. When compared to conventional In{sub x}Ga{sub 1−x}N/GaN MQWs grown on GaN, the SBMQW structures exhibit longer wavelength emission and higher emission intensity for the same InN mole fraction due to a reduction in the well strain and piezoelectric field. By matching the average lattice constant of the MQW active region to the lattice constant of the In{sub y}Ga{sub 1−y}N template, essentially an infinite number of periods can be grown using the SBMQW growth method without relaxation-related effects. SBMQWs can be utilized to achieve longer wavelength emission in light emitting diodes without the use of excess indium and can be advantageous in addressing the “green gap.”.
Ultrafast dynamics in ZnO/ZnMgO multiple quantum wells
International Nuclear Information System (INIS)
Wen, X M; Davis, J A; McDonald, D; Dao, L V; Hannaford, P; Coleman, V A; Tan, H H; Jagadish, C; Koike, K; Sasa, S; Inoue, M; Yano, M
2007-01-01
We have investigated carrier relaxation and exciton recombination dynamics in ZnO/ZnMgO multiple quantum wells using femtosecond pump-probe techniques at room temperature. For a probe energy above the band gap, the hot carriers exhibit an effective relaxation by longitudinal optical phonon scattering with a cooling time of 700-850 fs. By detecting the emission near the band-gap, a longer decay time of a few picoseconds was observed which is attributed to acoustic phonon scattering. As the probe energy is decreased further, the decay time continues to increase due to the transitions of exciton recombination or localized carrier recombination
Quantum Query Complexity for Searching Multiple Marked States from an Unsorted Database
International Nuclear Information System (INIS)
Shang Bin
2007-01-01
An important and usual sort of search problems is to find all marked states from an unsorted database with a large number of states. Grover's original quantum search algorithm is for finding single marked state with uncertainty, and it has been generalized to the case of multiple marked states, as well as been modified to find single marked state with certainty. However, the query complexity for finding all multiple marked states has not been addressed. We use a generalized Long's algorithm with high precision to solve such a problem. We calculate the approximate query complexity, which increases with the number of marked states and with the precision that we demand. In the end we introduce an algorithm for the problem on a 'duality computer' and show its advantage over other algorithms.
DEFF Research Database (Denmark)
Birkedal, Dan; Vadim, Lyssenko; Pantke, Karl-Heinz
1995-01-01
The interface roughness on a nanometer scale plays a decisive role in dephasing of excitons in GaAs multiple quantum wells. The excitonic four-wave mixing signal shows a free polarization decay and a corresponding homogeneously broadened line from areas with interface roughness on a scale larger...
Compiling gate networks on an Ising quantum computer
International Nuclear Information System (INIS)
Bowdrey, M.D.; Jones, J.A.; Knill, E.; Laflamme, R.
2005-01-01
Here we describe a simple mechanical procedure for compiling a quantum gate network into the natural gates (pulses and delays) for an Ising quantum computer. The aim is not necessarily to generate the most efficient pulse sequence, but rather to develop an efficient compilation algorithm that can be easily implemented in large spin systems. The key observation is that it is not always necessary to refocus all the undesired couplings in a spin system. Instead, the coupling evolution can simply be tracked and then corrected at some later time. Although described within the language of NMR, the algorithm is applicable to any design of quantum computer based on Ising couplings
Optimization of carrier multiplication for more effcient solar cells: the case of Sn quantum dots.
Allan, Guy; Delerue, Christophe
2011-09-27
We present calculations of impact ionization rates, carrier multiplication yields, and solar-power conversion efficiencies in solar cells based on quantum dots (QDs) of a semimetal, α-Sn. Using these results and previous ones on PbSe and PbS QDs, we discuss a strategy to select QDs with the highest carrier multiplication rate for more efficient solar cells. We suggest using QDs of materials with a close to zero band gap and a high multiplicity of the bands in order to favor the relaxation of photoexcited carriers by impact ionization. Even in that case, the improvement of the maximum solar-power conversion efficiency appears to be a challenging task. © 2011 American Chemical Society
Energy Technology Data Exchange (ETDEWEB)
Ledentsov, Nikolay Jr.; Reich, Christoph; Mehnke, Frank; Kuhn, Christian; Wernicke, Tim; Kolbe, Tim; Lobo Ploch, Neysha; Rass, Jens [Institute of Solid State Physics, Technische Universitaet Berlin (Germany); Kueller, Viola [Ferdinand-Braun-Institut, Berlin (Germany); Kneissl, Michael [Institute of Solid State Physics, Technische Universitaet Berlin (Germany); Ferdinand-Braun-Institut, Berlin (Germany)
2013-07-01
We studied (In)AlGaN multiple quantum wells (MQWs) emitting in the UV-B spectral region with photoluminescence and electroluminescence spectroscopy. The internal quantum efficiency (IQE) was determined by temperature dependent measurements (5 K-300 K). The quantum confined Stark effect (QCSE) was investigated by studying the shift of the emission energy with increasing excitation power density. In the first series, Al{sub 0.27}Ga{sub 0.73}N MQWs with different Al{sub x}Ga{sub 1-x}N barriers (0.32
Energy Technology Data Exchange (ETDEWEB)
Bergbauer, Werner [OSRAM Opto Semiconductors GmbH, Regensburg (Germany); FH Deggendorf (Germany); Laubsch, Ansgar; Peter, Matthias; Mayer, Tobias; Bader, Stefan; Oberschmid, Raimund; Hahn, Berthold [OSRAM Opto Semiconductors GmbH, Regensburg (Germany); Benstetter, Guenther [FH Deggendorf (Germany)
2008-07-01
As the efficiency and the luminous flux have been increased enormously in the last few years, today Light Emitting Diodes (LEDs) are even pushed to applications like general lighting and Home Cinema Projection. Still, InGaN/GaN heterostructure based LEDs suffer from loss-mechanisms like non-radiative defect and Auger recombination, carrier leakage and piezo-field induced carrier separation. To optimize the high current efficiency we evaluated the benefit of Multiple Quantum Well (MQW) compared to Single Quantum Well (SQW) LEDs. Temperature dependent electroluminescence of colour-coded structures with different Indium content in certain Quantum Wells was measured. The experiments demonstrated a strong temperature and current dependence of the MQW operation. The comparison between different LED structures showed effectively the increased LED performance of those structures which operate with a well adjusted MQW active area. Due to the enhanced carrier distribution in the high current range, these LEDs show a higher light output and additionally a reduced wavelength shift.
International Nuclear Information System (INIS)
Bergbauer, Werner; Laubsch, Ansgar; Peter, Matthias; Mayer, Tobias; Bader, Stefan; Oberschmid, Raimund; Hahn, Berthold; Benstetter, Guenther
2008-01-01
As the efficiency and the luminous flux have been increased enormously in the last few years, today Light Emitting Diodes (LEDs) are even pushed to applications like general lighting and Home Cinema Projection. Still, InGaN/GaN heterostructure based LEDs suffer from loss-mechanisms like non-radiative defect and Auger recombination, carrier leakage and piezo-field induced carrier separation. To optimize the high current efficiency we evaluated the benefit of Multiple Quantum Well (MQW) compared to Single Quantum Well (SQW) LEDs. Temperature dependent electroluminescence of colour-coded structures with different Indium content in certain Quantum Wells was measured. The experiments demonstrated a strong temperature and current dependence of the MQW operation. The comparison between different LED structures showed effectively the increased LED performance of those structures which operate with a well adjusted MQW active area. Due to the enhanced carrier distribution in the high current range, these LEDs show a higher light output and additionally a reduced wavelength shift
Quantum demultiplexer of quantum parameter-estimation information in quantum networks
Xie, Yanqing; Huang, Yumeng; Wu, Yinzhong; Hao, Xiang
2018-05-01
The quantum demultiplexer is constructed by a series of unitary operators and multipartite entangled states. It is used to realize information broadcasting from an input node to multiple output nodes in quantum networks. The scheme of quantum network communication with respect to phase estimation is put forward through the demultiplexer subjected to amplitude damping noises. The generalized partial measurements can be applied to protect the transferring efficiency from environmental noises in the protocol. It is found out that there are some optimal coherent states which can be prepared to enhance the transmission of phase estimation. The dynamics of state fidelity and quantum Fisher information are investigated to evaluate the feasibility of the network communication. While the state fidelity deteriorates rapidly, the quantum Fisher information can be enhanced to a maximum value and then decreases slowly. The memory effect of the environment induces the oscillations of fidelity and quantum Fisher information. The adjustment of the strength of partial measurements is helpful to increase quantum Fisher information.
InGaN/GaN multiple-quantum well heterostructures for solar cells grown by MOVPE: case studies
Energy Technology Data Exchange (ETDEWEB)
Mukhtarova, Anna; Valdueza-Felip, Sirona; Durand, Christophe; Pan, Qing; Monroy, Eva; Eymery, Joel [CEA-CNRS-UJF Group ' ' Nanophysique et semi-conducteurs' ' , CEA/INAC/SP2M, Grenoble (France); Grenet, Louis [CEA-LITEN, Grenoble (France); Peyrade, David [Laboratoire des Technologies de la Microelectronique (LTM/CNRS), Grenoble (France); Bougerol, Catherine [CEA-CNRS-UJF Group ' ' Nanophysique et semi-conducteurs' ' , Institut Neel-CNRS, Grenoble (France); Chikhaoui, Walf [CEA-LETI, Grenoble (France)
2013-03-15
We investigate the influence of growth temperature, p -doping with bis-cyclopentadienyl magnesium (Cp{sub 2}Mg) and number N of multi-quantum wells on the surface morphology, the electrical and optical properties of InGaN-based solar cells grown by metal-organic vapour phase epitaxy. Atomic force microscopy measurements show no influence of multiple-quantum well number on the surface morphology, but a smoothing with the increase of the Cp{sub 2}Mg flow. Electrochemical capacitance-voltage profiling exhibits an increase of the N{sub a}-N{sub d} concentration when increasing the Cp{sub 2}Mg flow from 250 to 700 sccm. X-ray diffraction analysis and transmission electron microscopy measurements confirm completely strained quantum wells with similar superlattice period for N=5 to 30. Finally, first solar cells have been demonstrated with a maximum external quantum efficiency of 38% at 380 nm wavelength for N=30. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Optical properties of the semiconductor quantum structure
International Nuclear Information System (INIS)
Haratizadeh, H.; Holtz, P.O.; Monemar, B.; Karlsoon, K.F.; Moskalenko, E.S.; Amano, H.; Akasaki, I.; Schoenfeld, W.V.; Garcia, J.M.; Petroff, P.M.
2004-01-01
Optical properties of the quantum structures have been discussed with emphasize of the AlGaN/GaN multiple quantum wells and InAs/GaAs quantum dot structures. We report on a detailed study of low temperature photoluminescence in Al 0 .07Ga 0 .93 N/GaN multiple quantum wells. The structures were nominally undoped multiple quantum well grown on sapphire substrate. The structure from discrete well width variations is here resolved in photoluminescence spectra. The results demonstrate that the theoretically estimated fields in this work are consistent with the experimental spectra
Optimal Measurements for Simultaneous Quantum Estimation of Multiple Phases.
Pezzè, Luca; Ciampini, Mario A; Spagnolo, Nicolò; Humphreys, Peter C; Datta, Animesh; Walmsley, Ian A; Barbieri, Marco; Sciarrino, Fabio; Smerzi, Augusto
2017-09-29
A quantum theory of multiphase estimation is crucial for quantum-enhanced sensing and imaging and may link quantum metrology to more complex quantum computation and communication protocols. In this Letter, we tackle one of the key difficulties of multiphase estimation: obtaining a measurement which saturates the fundamental sensitivity bounds. We derive necessary and sufficient conditions for projective measurements acting on pure states to saturate the ultimate theoretical bound on precision given by the quantum Fisher information matrix. We apply our theory to the specific example of interferometric phase estimation using photon number measurements, a convenient choice in the laboratory. Our results thus introduce concepts and methods relevant to the future theoretical and experimental development of multiparameter estimation.
Optimal Measurements for Simultaneous Quantum Estimation of Multiple Phases
Pezzè, Luca; Ciampini, Mario A.; Spagnolo, Nicolò; Humphreys, Peter C.; Datta, Animesh; Walmsley, Ian A.; Barbieri, Marco; Sciarrino, Fabio; Smerzi, Augusto
2017-09-01
A quantum theory of multiphase estimation is crucial for quantum-enhanced sensing and imaging and may link quantum metrology to more complex quantum computation and communication protocols. In this Letter, we tackle one of the key difficulties of multiphase estimation: obtaining a measurement which saturates the fundamental sensitivity bounds. We derive necessary and sufficient conditions for projective measurements acting on pure states to saturate the ultimate theoretical bound on precision given by the quantum Fisher information matrix. We apply our theory to the specific example of interferometric phase estimation using photon number measurements, a convenient choice in the laboratory. Our results thus introduce concepts and methods relevant to the future theoretical and experimental development of multiparameter estimation.
Jumping magneto-electric states of electrons in semiconductor multiple quantum wells
International Nuclear Information System (INIS)
Pfeffer, Pawel; Zawadzki, Wlodek
2011-01-01
Orbital and spin electron states in semiconductor multiple quantum wells in the presence of an external magnetic field transverse to the growth direction are considered. Rectangular wells of GaAs/GaAlAs and InAs/AlSb are taken as examples. It is shown that, in addition to magneto-electric states known from one-well systems, there appear magneto-electric states having a much stronger dependence of energies on a magnetic field and exhibiting an interesting anti-crossing behavior. The origin of these states is investigated and it is shown that the strong field dependence of the energies is related to an unusual 'jumping' behavior of their wavefunctions between quantum wells as the field increases. The ways of investigating the jumping states by means of interband magneto-luminescence transitions or intraband cyclotron-like transitions are considered and it is demonstrated that the jumping states can be observed. The spin g factors of electrons in the jumping states are calculated using the real values of the spin–orbit interaction and bands' nonparabolicity for the semiconductors in question. It is demonstrated that the jumping states offer a wide variety of the spin g factors
Numerical analysis of boosting scheme for scalable NMR quantum computation
International Nuclear Information System (INIS)
SaiToh, Akira; Kitagawa, Masahiro
2005-01-01
Among initialization schemes for ensemble quantum computation beginning at thermal equilibrium, the scheme proposed by Schulman and Vazirani [in Proceedings of the 31st ACM Symposium on Theory of Computing (STOC'99) (ACM Press, New York, 1999), pp. 322-329] is known for the simple quantum circuit to redistribute the biases (polarizations) of qubits and small time complexity. However, our numerical simulation shows that the number of qubits initialized by the scheme is rather smaller than expected from the von Neumann entropy because of an increase in the sum of the binary entropies of individual qubits, which indicates a growth in the total classical correlation. This result--namely, that there is such a significant growth in the total binary entropy--disagrees with that of their analysis
The NMR probe of high-T{sub c} materials and correlated electron systems. 2. ed.
Energy Technology Data Exchange (ETDEWEB)
Walstedt, Russell E. [Michigan Univ., Ann Arbor, MI (United States). Dept. of Physics
2018-03-01
This new edition updates readers in three areas of NMR studies, namely, recent developments in high-T{sub c} materials, heavy fermion systems and actinide oxides are presented. The NMR probe has yielded a vast array of data for solid state materials, corresponding to different compounds, ionic sites, and nuclear species, as well as to a wide variety of experimental conditions. The last two parts of the book are completely new in this edition, while the first part has seen major updates. This edition features the latest developments for high-T{sub c} materials, especially the advances in the area of pseudogap studies are reviewed. An in depth overview of heavy fermion systems is presented in the second part, notably Kondo lattices, quantum critical points and unconventional superconductivity are areas of intense research recently and are covered extensively. Finally, valuable information from NMR studies with actinide oxides will be provided. Ongoing analysis and discussion of NMR data have resulted in a wealth of important insights into the physics of these exotic systems. The aims of this monograph are manifold. First, it reviews NMR methodology as it has been applied to the different studies. This is addressed to NMR practitioners and to physics laypersons alike. Next, it presents a review of NMR measurements and the wide variety of phenomena which they represent. The third phase is to recount the theoretical model calculations and other proposals which have been put forward to account for these data.
Determination of moisture in fiber reinforced composites using pulsed NMR
International Nuclear Information System (INIS)
Matzkanin, G.A.
1982-01-01
Nuclear magnetic resonance (NMR) signals from hydrogen atoms in two organic matrix composite systems subjected to environmental conditioning at 51.6 C (125 F) and 95% relative humidity were examined. The composites were 8 ply, + or - 45 deg laminates fabricated from SP 250 resin/S2 glass fiber and Reliabond 9350 resin/Kevlar 49 fiber. Free induction decay NMR signals from the composite specimens consisted of a large amplitude, fast decaying component associated with hydrogen in rigid polymer molecules and a lower amplitude, slower decaying component associated with hydrogen in the mobile absorbed moisture molecules. The absorbed moisture NMR signals consists of distinct multiple components which were attributed to moisture in various states of molecular binding. Particularly complex free induction decay signals were observed from Kevlar composite as well as from Kevlar fiber. Good correlation was obtained between the NMR signal amplitude and the dry weight moisture percentage for both composite systems. Results of destructive tensile tests were examined
Comparing pharmacophore models derived from crystallography and NMR ensembles
Ghanakota, Phani; Carlson, Heather A.
2017-11-01
NMR and X-ray crystallography are the two most widely used methods for determining protein structures. Our previous study examining NMR versus X-Ray sources of protein conformations showed improved performance with NMR structures when used in our Multiple Protein Structures (MPS) method for receptor-based pharmacophores (Damm, Carlson, J Am Chem Soc 129:8225-8235, 2007). However, that work was based on a single test case, HIV-1 protease, because of the rich data available for that system. New data for more systems are available now, which calls for further examination of the effect of different sources of protein conformations. The MPS technique was applied to Growth factor receptor bound protein 2 (Grb2), Src SH2 homology domain (Src-SH2), FK506-binding protein 1A (FKBP12), and Peroxisome proliferator-activated receptor-γ (PPAR-γ). Pharmacophore models from both crystal and NMR ensembles were able to discriminate between high-affinity, low-affinity, and decoy molecules. As we found in our original study, NMR models showed optimal performance when all elements were used. The crystal models had more pharmacophore elements compared to their NMR counterparts. The crystal-based models exhibited optimum performance only when pharmacophore elements were dropped. This supports our assertion that the higher flexibility in NMR ensembles helps focus the models on the most essential interactions with the protein. Our studies suggest that the "extra" pharmacophore elements seen at the periphery in X-ray models arise as a result of decreased protein flexibility and make very little contribution to model performance.
Nonexistence of a universal quantum machine to examine the precision of unknown quantum states
International Nuclear Information System (INIS)
Pang, Shengshi; Wu, Shengjun; Chen, Zeng-Bing
2011-01-01
In this work, we reveal a type of impossibility discovered in our recent research which forbids comparing the closeness of multiple unknown quantum states with any nontrivial threshold in a perfect or unambiguous way. This impossibility is distinct from the existing impossibilities in that it is a ''collective'' impossibility on multiple quantum states; most other ''no-go'' theorems are concerned with only one single state each time, i.e., it is an impossibility on a nonlocal quantum operation. This impossibility may provide new insight into the nature of quantum mechanics, and it implies more limitations on quantum information tasks than the existing no-go theorems.
International Nuclear Information System (INIS)
Smolinska, Agnieszka; Blanchet, Lionel; Buydens, Lutgarde M.C.; Wijmenga, Sybren S.
2012-01-01
Highlights: ► Procedures for acquisition of different biofluids by NMR. ► Recent developments in metabolic profiling of different biofluids by NMR are presented. ► The crucial steps involved in data preprocessing and multivariate chemometric analysis are reviewed. ► Emphasis is given on recent findings on Multiple Sclerosis via NMR and pattern recognition methods. - Abstract: Metabolomics is the discipline where endogenous and exogenous metabolites are assessed, identified and quantified in different biological samples. Metabolites are crucial components of biological system and highly informative about its functional state, due to their closeness to functional endpoints and to the organism's phenotypes. Nuclear Magnetic Resonance (NMR) spectroscopy, next to Mass Spectrometry (MS), is one of the main metabolomics analytical platforms. The technological developments in the field of NMR spectroscopy have enabled the identification and quantitative measurement of the many metabolites in a single sample of biofluids in a non-targeted and non-destructive manner. Combination of NMR spectra of biofluids and pattern recognition methods has driven forward the application of metabolomics in the field of biomarker discovery. The importance of metabolomics in diagnostics, e.g. in identifying biomarkers or defining pathological status, has been growing exponentially as evidenced by the number of published papers. In this review, we describe the developments in data acquisition and multivariate analysis of NMR-based metabolomics data, with particular emphasis on the metabolomics of Cerebrospinal Fluid (CSF) and biomarker discovery in Multiple Sclerosis (MScl).
A novel alkaloid isolated from Crotalaria paulina and identified by NMR and DFT calculations
Oliveira, Ramon Prata; Demuner, Antonio Jacinto; Alvarenga, Elson Santiago; Barbosa, Luiz Claudio Almeida; de Melo Silva, Thiago
2018-01-01
Pyrrolizidine alkaloids (PAs) are secondary metabolites found in Crotalaria genus and are known to have several biological activities. A novel macrocycle bislactone alkaloid, coined ethylcrotaline, was isolated and purified from the aerial parts of Crotalaria paulina. The novel macrocycle was identified with the aid of high resolution mass spectrometry and advanced nuclear magnetic resonance techniques. The relative stereochemistry of the alkaloid was defined by comparing the calculated quantum mechanical hydrogen and carbon chemical shifts of eight candidate structures with the experimental NMR data. The best fit between the eight candidate structures and the experimental NMR chemical shifts was defined by the DP4 statistical analyses and the Mean Absolute Error (MAE) calculations.
Selective and extensive 13C labeling of a membrane protein for solid-state NMR investigations
International Nuclear Information System (INIS)
Hong, M.; Jakes, K.
1999-01-01
The selective and extensive 13C labeling of mostly hydrophobic amino acid residues in a 25 kDa membrane protein, the colicin Ia channel domain, is reported. The novel 13C labeling approach takes advantage of the amino acid biosynthetic pathways in bacteria and suppresses the synthesis of the amino acid products of the citric acid cycle. The selectivity and extensiveness of labeling significantly simplify the solid-state NMR spectra, reduce line broadening, and should permit the simultaneous measurement of multiple structural constraints. We show the assignment of most 13C resonances to specific amino acid types based on the characteristic chemical shifts, the 13C labeling pattern, and the amino acid composition of the protein. The assignment is partly confirmed by a 2D homonuclear double-quantum-filter experiment under magic-angle spinning. The high sensitivity and spectral resolution attained with this 13C-labeling protocol, which is termed TEASE for ten-amino acid selective and extensive labeling, are demonstrated
The Ups and Downs of Classical and Quantum Formulations of Magnetic Resonance
DEFF Research Database (Denmark)
Hanson, Lars G.
2015-01-01
in the connection between the seemingly very different classical and quantum descriptions. Such understanding is needed by students, authors, and lecturers, in particular. With limited complexity, the text introduces probabilistic classical and quantum mechanics with emphasis on similarities and differences......), which gives insight into the resonance phenomenon itself as well as spectral features resulting from intramolecular J-coupling of atomic nuclei. It is discussed how classical and quantum mechanics give rise to similar expectations for basic NMR and why a classical understanding is central....
Universal quantum computation by discontinuous quantum walk
International Nuclear Information System (INIS)
Underwood, Michael S.; Feder, David L.
2010-01-01
Quantum walks are the quantum-mechanical analog of random walks, in which a quantum ''walker'' evolves between initial and final states by traversing the edges of a graph, either in discrete steps from node to node or via continuous evolution under the Hamiltonian furnished by the adjacency matrix of the graph. We present a hybrid scheme for universal quantum computation in which a quantum walker takes discrete steps of continuous evolution. This ''discontinuous'' quantum walk employs perfect quantum-state transfer between two nodes of specific subgraphs chosen to implement a universal gate set, thereby ensuring unitary evolution without requiring the introduction of an ancillary coin space. The run time is linear in the number of simulated qubits and gates. The scheme allows multiple runs of the algorithm to be executed almost simultaneously by starting walkers one time step apart.
International Nuclear Information System (INIS)
Cai Congbo; Chen Zhong; Cai Shuhui; Zhong Jianhui
2005-01-01
In this paper, behaviors of single-quantum coherences and inter-molecular multiple-quantum coherences under restricted diffusion in nuclear magnetic resonance experiments were investigated. The propagator formalism based on the loss of spin phase memory during random motion was applied to describe the diffusion-induced signal attenuation. The exact expression of the signal attenuation under the short gradient pulse approximation for restricted diffusion between two parallel plates was obtained using this propagator method. For long gradient pulses, a modified formalism was proposed. The simulated signal attenuation under the effects of gradient pulses of different width based on the Monte Carlo method agrees with the theoretical predictions. The propagator formalism and computer simulation can provide convenient, intuitive and precise methods for the study of the diffusion behaviors
Two-site jumps in dimethyl sulfone studied by one- and two-dimensional 17O NMR spectroscopy
Beerwerth, J.; Storek, M.; Greim, D.; Lueg, J.; Siegel, R.; Cetinkaya, B.; Hiller, W.; Zimmermann, H.; Senker, J.; Böhmer, R.
2018-03-01
Polycrystalline dimethyl sulfone is studied using central-transition oxygen-17 exchange NMR. The quadrupolar and chemical shift tensors are determined by combining quantum chemical calculations with line shape analyses of rigid-lattice spectra measured for stationary and rotating samples at several external magnetic fields. Quantum chemical computations predict that the largest principal axes of the chemical shift anisotropy and electrical field gradient tensors enclose an angle of about 73°. This prediction is successfully tested by comparison with absorption spectra recorded at three different external magnetic fields. The experimental one-dimensional motionally narrowed spectra and the two-dimensional exchange spectrum are compatible with model calculations involving jumps of the molecules about their two-fold symmetry axis. This motion is additionally investigated by means of two-time stimulated-echo spectroscopy which allows for a determination of motional correlation functions over a wider temperature range than previously reported using carbon and deuteron NMR. On the basis of suitable second-order quadrupolar frequency distributions, sin-sin stimulated-echo amplitudes are calculated for a two-site model in the limit of vanishing evolution time and compared with experimental findings. The present study thus establishes oxygen-17 NMR as a powerful method that will be particularly useful for the study of solids and liquids devoid of nuclei governed by first-order anisotropies.
Communication: Molecular dynamics and {sup 1}H NMR of n-hexane in liquid crystals
Energy Technology Data Exchange (ETDEWEB)
Weber, Adrian C. J., E-mail: WeberA@BrandonU.CA [Chemistry Department, Brandon University, 270-18th Street, Brandon, Manitoba R7A 6A9 (Canada); Burnell, E. Elliott, E-mail: elliott.burnell@ubc.ca [Chemistry Department, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1 (Canada); Meerts, W. Leo, E-mail: leo.meerts@science.ru.nl [Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands); Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Lange, Cornelis A. de, E-mail: c.a.de.lange@vu.nl [Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (Netherlands); Dong, Ronald Y., E-mail: rondong@phas.ubc.ca [Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural Road, Vancouver, British Columbia V6T 1Z1 (Canada); Muccioli, Luca, E-mail: Luca.Muccioli@unibo.it; Pizzirusso, Antonio, E-mail: Antonio.Pizzirusso80@gmail.com; Zannoni, Claudio, E-mail: Claudio.Zannoni@unibo.it [Dipartimento di Chimica Industriale “Toso Montanari,” Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna (Italy)
2015-07-07
The NMR spectrum of n-hexane orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy (CMA-ES). The spectrum contains over 150 000 transitions, with many sharp features appearing above a broad, underlying background signal that results from the plethora of overlapping transitions from the n-hexane as well as from the liquid crystal. The CMA-ES requires initial search ranges for NMR spectral parameters, notably the direct dipolar couplings. Several sets of such ranges were utilized, including three from MD simulations and others from the modified chord model that is specifically designed to predict hydrocarbon-chain dipolar couplings. In the end, only inaccurate dipolar couplings from an earlier study utilizing proton-proton double quantum 2D-NMR techniques on partially deuterated n-hexane provided the necessary estimates. The precise set of dipolar couplings obtained can now be used to investigate conformational averaging of n-hexane in a nematic environment.
Ultra-Low Field SQUID-NMR using LN2 Cooled Cu Polarizing Field coil
Demachi, K.; Kawagoe, S.; Ariyoshi, S.; Tanaka, S.
2017-07-01
We are developing an Ultra-Low Field (ULF) Magnetic Resonance Imaging (MRI) system using a High-Temperature Superconductor superconducting quantum interference device (HTS rf-SQUID) for food inspection. The advantages of the ULF-NMR (Nuclear Magnetic Resonance) / MRI as compared with a conventional high field MRI are that they are compact and of low cost. In this study, we developed a ULF SQUID-NMR system using a polarizing coil to measure fat of which relaxation time T1 is shorter. The handmade polarizing coil was cooled by liquid nitrogen to reduce the resistance and accordingly increase the allowable current. The measured decay time of the polarizing field was 40 ms. The measurement system consisted of the liquid nitrogen cooled polarizing coil, a SQUID, a Cu wound flux transformer, a measurement field coil for the field of 47 μT, and an AC pulse coil for a 90°pulse field. The NMR measurements were performed in a magnetically shielded room to reduce the environmental magnetic field. The size of the sample was ϕ35 mm × L80 mm. After applying a polarizing field and a 90°pulse, an NMR signal was detected by the SQUID through the flux transformer. As a result, the NMR spectra of fat samples were obtained at 2.0 kHz corresponding to the measurement field Bm of 47 μT. The T1 relaxation time of the mineral oil measured in Bm was 45 ms. These results suggested that the ULF-NMR/MRI system has potential for food inspection.
Monolithic integration of InGaAs/InP multiple quantum wells on SOI substrates for photonic devices
Li, Zhibo; Wang, Mengqi; Fang, Xin; Li, Yajie; Zhou, Xuliang; Yu, Hongyan; Wang, Pengfei; Wang, Wei; Pan, Jiaoqing
2018-02-01
A direct epitaxy of III-V nanowires with InGaAs/InP multiple quantum wells on v-shaped trenches patterned silicon on insulator (SOI) substrates was realized by combining the standard semiconductor fabrication process with the aspect ratio trapping growth technique. Silicon thickness as well as the width and gap of each nanowire were carefully designed to accommodate essential optical properties and appropriate growth conditions. The III-V element ingredient, crystalline quality, and surface topography of the grown nanowires were characterized by X-ray diffraction spectroscopy, photoluminescence, and scanning electron microscope. Geometrical details and chemical information of multiple quantum wells were revealed by transmission electron microscopy and energy dispersive spectroscopy. Numerical simulations confirmed that the optical guided mode supported by one single nanowire was able to propagate 50 μm with ˜30% optical loss. This proposed integration scheme opens up an alternative pathway for future photonic integrations of III-V devices on the SOI platform at nanoscale.
Zurek, Wojciech Hubert
2009-03-01
Quantum Darwinism describes the proliferation, in the environment, of multiple records of selected states of a quantum system. It explains how the quantum fragility of a state of a single quantum system can lead to the classical robustness of states in their correlated multitude; shows how effective `wave-packet collapse' arises as a result of the proliferation throughout the environment of imprints of the state of the system; and provides a framework for the derivation of Born's rule, which relates the probabilities of detecting states to their amplitudes. Taken together, these three advances mark considerable progress towards settling the quantum measurement problem.
Rank-based model selection for multiple ions quantum tomography
International Nuclear Information System (INIS)
Guţă, Mădălin; Kypraios, Theodore; Dryden, Ian
2012-01-01
The statistical analysis of measurement data has become a key component of many quantum engineering experiments. As standard full state tomography becomes unfeasible for large dimensional quantum systems, one needs to exploit prior information and the ‘sparsity’ properties of the experimental state in order to reduce the dimensionality of the estimation problem. In this paper we propose model selection as a general principle for finding the simplest, or most parsimonious explanation of the data, by fitting different models and choosing the estimator with the best trade-off between likelihood fit and model complexity. We apply two well established model selection methods—the Akaike information criterion (AIC) and the Bayesian information criterion (BIC)—two models consisting of states of fixed rank and datasets such as are currently produced in multiple ions experiments. We test the performance of AIC and BIC on randomly chosen low rank states of four ions, and study the dependence of the selected rank with the number of measurement repetitions for one ion states. We then apply the methods to real data from a four ions experiment aimed at creating a Smolin state of rank 4. By applying the two methods together with the Pearson χ 2 test we conclude that the data can be suitably described with a model whose rank is between 7 and 9. Additionally we find that the mean square error of the maximum likelihood estimator for pure states is close to that of the optimal over all possible measurements. (paper)
Multiple choices of time in quantum cosmology
International Nuclear Information System (INIS)
Małkiewicz, Przemysław
2015-01-01
It is often conjectured that a choice of time function merely sets up a frame for the quantum evolution of the gravitational field, meaning that all choices should be in some sense compatible. In order to explore this conjecture (and the meaning of compatibility), we develop suitable tools for determining the relation between quantum theories based on different time functions. First, we discuss how a time function fixes a canonical structure on the constraint surface. The presentation includes both the kinematical and the reduced perspective, and the relation between them. Second, we formulate twin theorems about the existence of two inequivalent maps between any two deparameterizations, a formal canonical and a coordinate one. They are used to separate the effects induced by choice of clock and other factors. We show, in an example, how the spectra of quantum observables are transformed under the change of clock and prove, via a general argument, the existence of choice-of-time-induced semiclassical effects. Finally, we study an example, in which we find that the semiclassical discrepancies can in fact be arbitrarily large for dynamical observables. We conclude that the values of critical energy density or critical volume in the bouncing scenarios of quantum cosmology cannot in general be at the Planck scale, and always need to be given with reference to a specific time function. (paper)
Redshift and blueshift of GaNAs/GaAs multiple quantum wells induced by rapid thermal annealing
Sun, Yijun; Cheng, Zhiyuan; Zhou, Qiang; Sun, Ying; Sun, Jiabao; Liu, Yanhua; Wang, Meifang; Cao, Zhen; Ye, Zhi; Xu, Mingsheng; Ding, Yong; Chen, Peng; Heuken, Michael; Egawa, Takashi
2018-02-01
The effects of rapid thermal annealing (RTA) on the optical properties of GaNAs/GaAs multiple quantum wells (MQWs) grown by chemical beam epitaxy (CBE) are studied by photoluminescence (PL) at 77 K. The results show that the optical quality of the MQWs improves significantly after RTA. With increasing RTA temperature, PL peak energy of the MQWs redshifts below 1023 K, while it blueshifts above 1023 K. Two competitive processes which occur simultaneously during RTA result in redshift at low temperature and blueshift at high temperature. It is also found that PL peak energy shift can be explained neither by nitrogen diffusion out of quantum wells nor by nitrogen reorganization inside quantum wells. PL peak energy shift can be quantitatively explained by a modified recombination coupling model in which redshift nonradiative recombination and blueshift nonradiative recombination coexist. The results obtained have significant implication on the growth and RTA of GaNAs material for high performance optoelectronic device application.
International Nuclear Information System (INIS)
Lloyd, Seth; Landahl, Andrew J.; Slotine, Jean-Jacques E.
2004-01-01
To observe or control a quantum system, one must interact with it via an interface. This article exhibits simple universal quantum interfaces--quantum input/output ports consisting of a single two-state system or quantum bit that interacts with the system to be observed or controlled. It is shown that under very general conditions the ability to observe and control the quantum bit on its own implies the ability to observe and control the system itself. The interface can also be used as a quantum communication channel, and multiple quantum systems can be connected by interfaces to become an efficient universal quantum computer. Experimental realizations are proposed, and implications for controllability, observability, and quantum information processing are explored
El-Ballouli, Ala’a O.
2014-03-19
We examine ultrafast intraconduction band relaxation and multiple-exciton generation (MEG) in PbS quantum dots (QDs) using transient absorption spectroscopy with 120 fs temporal resolution. The intraconduction band relaxation can be directly and excellently resolved spectrally and temporally by applying broadband pump-probe spectroscopy to excite and detect the wavelengths around the exciton absorption peak, which is located in the near-infrared region. The time-resolved data unambiguously demonstrate that the intraband relaxation time progressively increases as the pump-photon energy increases. Moreover, the relaxation time becomes much shorter as the size of the QDs decreases, indicating the crucial role of spatial confinement in the intraband relaxation process. Additionally, our results reveal the systematic scaling of the intraband relaxation time with both excess energy above the effective energy band gap and QD size. We also assess MEG in different sizes of the QDs. Under the condition of high-energy photon excitation, which is well above the MEG energy threshold, ultrafast bleach recovery due to the nonradiative Auger recombination of the multiple electron-hole pairs provides conclusive experimental evidence for the presence of MEG. For instance, we achieved quantum efficiencies of 159, 129 and 106% per single-absorbed photon at pump photoexcition of three times the band gap for QDs with band gaps of 880 nm (1.41 eV), 1000 nm (1.24 eV) and 1210 nm (1.0 eV), respectively. These findings demonstrate clearly that the efficiency of transferring excess photon energy to carrier multiplication is significantly increased in smaller QDs compared with larger ones. Finally, we discuss the Auger recombination dynamics of the multiple electron-hole pairs as a function of QD size.
Multi-strategy based quantum cost reduction of linear nearest-neighbor quantum circuit
Tan, Ying-ying; Cheng, Xue-yun; Guan, Zhi-jin; Liu, Yang; Ma, Haiying
2018-03-01
With the development of reversible and quantum computing, study of reversible and quantum circuits has also developed rapidly. Due to physical constraints, most quantum circuits require quantum gates to interact on adjacent quantum bits. However, many existing quantum circuits nearest-neighbor have large quantum cost. Therefore, how to effectively reduce quantum cost is becoming a popular research topic. In this paper, we proposed multiple optimization strategies to reduce the quantum cost of the circuit, that is, we reduce quantum cost from MCT gates decomposition, nearest neighbor and circuit simplification, respectively. The experimental results show that the proposed strategies can effectively reduce the quantum cost, and the maximum optimization rate is 30.61% compared to the corresponding results.
NMRFx Processor: a cross-platform NMR data processing program
International Nuclear Information System (INIS)
Norris, Michael; Fetler, Bayard; Marchant, Jan; Johnson, Bruce A.
2016-01-01
NMRFx Processor is a new program for the processing of NMR data. Written in the Java programming language, NMRFx Processor is a cross-platform application and runs on Linux, Mac OS X and Windows operating systems. The application can be run in both a graphical user interface (GUI) mode and from the command line. Processing scripts are written in the Python programming language and executed so that the low-level Java commands are automatically run in parallel on computers with multiple cores or CPUs. Processing scripts can be generated automatically from the parameters of NMR experiments or interactively constructed in the GUI. A wide variety of processing operations are provided, including methods for processing of non-uniformly sampled datasets using iterative soft thresholding. The interactive GUI also enables the use of the program as an educational tool for teaching basic and advanced techniques in NMR data analysis.
NMRFx Processor: a cross-platform NMR data processing program
Energy Technology Data Exchange (ETDEWEB)
Norris, Michael; Fetler, Bayard [One Moon Scientific, Inc. (United States); Marchant, Jan [University of Maryland Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce.johnson@asrc.cuny.edu [One Moon Scientific, Inc. (United States)
2016-08-15
NMRFx Processor is a new program for the processing of NMR data. Written in the Java programming language, NMRFx Processor is a cross-platform application and runs on Linux, Mac OS X and Windows operating systems. The application can be run in both a graphical user interface (GUI) mode and from the command line. Processing scripts are written in the Python programming language and executed so that the low-level Java commands are automatically run in parallel on computers with multiple cores or CPUs. Processing scripts can be generated automatically from the parameters of NMR experiments or interactively constructed in the GUI. A wide variety of processing operations are provided, including methods for processing of non-uniformly sampled datasets using iterative soft thresholding. The interactive GUI also enables the use of the program as an educational tool for teaching basic and advanced techniques in NMR data analysis.
Energy Technology Data Exchange (ETDEWEB)
Smolinska, Agnieszka, E-mail: A.Smolinska@science.ru.nl [Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen (Netherlands); Blanchet, Lionel [Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen (Netherlands); Department of Biochemistry, Nijmegen Centre for Molecular Life Sciences, Radboud University Nijmegen Medical Centre, Nijmegen (Netherlands); Buydens, Lutgarde M.C.; Wijmenga, Sybren S. [Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen (Netherlands)
2012-10-31
Highlights: Black-Right-Pointing-Pointer Procedures for acquisition of different biofluids by NMR. Black-Right-Pointing-Pointer Recent developments in metabolic profiling of different biofluids by NMR are presented. Black-Right-Pointing-Pointer The crucial steps involved in data preprocessing and multivariate chemometric analysis are reviewed. Black-Right-Pointing-Pointer Emphasis is given on recent findings on Multiple Sclerosis via NMR and pattern recognition methods. - Abstract: Metabolomics is the discipline where endogenous and exogenous metabolites are assessed, identified and quantified in different biological samples. Metabolites are crucial components of biological system and highly informative about its functional state, due to their closeness to functional endpoints and to the organism's phenotypes. Nuclear Magnetic Resonance (NMR) spectroscopy, next to Mass Spectrometry (MS), is one of the main metabolomics analytical platforms. The technological developments in the field of NMR spectroscopy have enabled the identification and quantitative measurement of the many metabolites in a single sample of biofluids in a non-targeted and non-destructive manner. Combination of NMR spectra of biofluids and pattern recognition methods has driven forward the application of metabolomics in the field of biomarker discovery. The importance of metabolomics in diagnostics, e.g. in identifying biomarkers or defining pathological status, has been growing exponentially as evidenced by the number of published papers. In this review, we describe the developments in data acquisition and multivariate analysis of NMR-based metabolomics data, with particular emphasis on the metabolomics of Cerebrospinal Fluid (CSF) and biomarker discovery in Multiple Sclerosis (MScl).
Quantum jumps are more quantum than quantum diffusion
International Nuclear Information System (INIS)
Daryanoosh, Shakib; M Wiseman, Howard
2014-01-01
It was recently argued (Wiseman and Gambetta 2012 Phys. Rev. Lett. 108 220402) that the stochastic dynamics (jumps or diffusion) of an open quantum system are not inherent to the system, but rather depend on the existence and nature of a distant detector. The proposed experimental tests involved homodyne detection, giving rise to quantum diffusion, and required efficiencies η of well over 50%. Here we prove that this requirement (η>0.5) is universal for diffusive-type detection, even if the system is coupled to multiple baths. However, this no-go theorem does not apply to quantum jumps, and we propose a test involving a qubit with jump-type detectors, with a threshold efficiency of only 37%. That is, quantum jumps are ‘more quantum’, and open the way to practical experimental tests. Our scheme involves a novel sort of adaptive monitoring scheme on a system coupled to two baths. (paper)
Quantum correlations and light localization in disordered nanophotonic structures
DEFF Research Database (Denmark)
Smolka, Stephan
This thesis reports results on quantum properties of light in multiple-scattering nano-structured materials. Spatial quantum correlations of photons are demonstrated experimentally that are induced by multiple scattering of squeezed light and of purely quantum origin. By varying the quantum state...
2 D electron transport in selectively doped Ga As/Inx Ga1-x As multiple quantum well structures
International Nuclear Information System (INIS)
Kulbachinskii, V.A.; Kytin, V.G.; Babushkina, T.S.; Malkina, I.G.
1996-01-01
Photoluminescence, temperature dependence of conductivity (0.4 x Ga 1-x As multiple quantum well (MQW) structures were investigated. The dependence of electron mobility on the width of the quantum wells and temperature were measured. It was shown that in narrow MQW structures the value of mobility is restricted by interface roughness scattering. In wider MQW structures neither interface roughness scattering nor change impurity scattering can describe the values and temperature dependence of mobility. Negative magnetoresistance was observed. From detailed comparison between theory of weak localization and experiment the relaxation time of the wave function phase τ ψ and temperature dependence of τ ψ were evaluated. Quantum Hall effect was investigated in all samples at T=0.4-4.2 K in magnetic fields up to 40 T. (author). 9 refs., 5 figs., 1 tab
Excitation density dependence of the photoluminescence from CdxHg1-xTe multiple quantum wells
International Nuclear Information System (INIS)
Tonheim, C R; Selvig, E; Nicolas, S; Breivik, M; Haakenaasen, R; Gunnaes, A E
2008-01-01
A study of the photoluminescence from a four-period Cd x Hg 1-x Te multiple quantum well structure at 11 K as a function of excitation density is presented. High-resolution X-ray diffraction and transmission electron microscopy revealed that the quantum well structure is of high quality. This was supported by the narrow photoluminescence peak originating in the ground state electron - heavy hole transition, with a full width at half maximum of only 7.4 meV for an excitation density of 1.3 W/cm 2 . When the excitation density was increased from 1.3 to 23.4 W/cm 2 , the peak position was shifted toward higher energy by 2.6 meV and the full width at half maximum increased from 7.4 to 10.9 meV
Nuclear Magnetic Resonance Spectrometer Console Upgrade for a Type II Quantum Computer
National Research Council Canada - National Science Library
Cory, David
2003-01-01
...) spectrometer to enable an improved implementation of type II quantum computers (TTQC). This upgrade is fully functional and has permitted our NMR studies to be moved to higher strength magnetic fields for better sensitivity and spectral dispersion...
International Nuclear Information System (INIS)
Andrew, E.R.
1983-01-01
Since hydrogen is the most abundant element in all living organisms, proton NMR lends itself well as a method of investigation in biology and medicine. NMR imaging has some special advantages as a diagnostic tool: no ionizing radiation is used, it is noninvasive; it provides a safer means of imaging than the use of x-rays, gamma rays, positrons, or heavy ions. In contrast with ultrasound, the radiation penetrates the bony structures without attenuation. In additional to morphological information, NMR imaging provides additional diagnostic insights through relaxation parameters, which are not available from other imaging methods. In the decade since the first primitive NMR images were obtained, the quality of images now obtained approaches those from CT x-ray scanners. Prototype instruments are being constructed for clinical evaluation and the first whole-body scanners are beginning to appear on the market at costs comparable to CT scanners. Primary differences in equipment for conventional NMR and NMR imaging are the much larger aperture magnets that are required for the examination of human subjects and the addition of coils to generate field gradients and facilities for manipulating the gradients. Early results from clinical trials in many parts of the world are encouraging, and in a few years, the usefuleness of this modality of medical imaging to the medical profession in diagnosis and treatment of disease will be defined. 10 figures
Efficient charge carrier injection into sub-250 nm AlGaN multiple quantum well light emitting diodes
Energy Technology Data Exchange (ETDEWEB)
Mehnke, Frank, E-mail: mehnke@physik.tu-berlin.de; Kuhn, Christian; Guttmann, Martin; Reich, Christoph; Kolbe, Tim; Rass, Jens; Wernicke, Tim [Technische Universität Berlin, Institut für Festkörperphysik, Hardenbergstr. 36, EW 6-1, 10623 Berlin (Germany); Kueller, Viola; Knauer, Arne; Lapeyrade, Mickael; Einfeldt, Sven; Weyers, Markus [Ferdinand-Braun-Institut, Leibniz-Institut für Höchstfrequenztechnik, Gustav-Kirchhoff-Str. 4, 12489 Berlin (Germany); Kneissl, Michael [Technische Universität Berlin, Institut für Festkörperphysik, Hardenbergstr. 36, EW 6-1, 10623 Berlin (Germany); Ferdinand-Braun-Institut, Leibniz-Institut für Höchstfrequenztechnik, Gustav-Kirchhoff-Str. 4, 12489 Berlin (Germany)
2014-08-04
The design and Mg-doping profile of AlN/Al{sub 0.7}Ga{sub 0.3}N electron blocking heterostructures (EBH) for AlGaN multiple quantum well (MQW) light emitting diodes (LEDs) emitting below 250 nm was investigated. By inserting an AlN electron blocking layer (EBL) into the EBH, we were able to increase the quantum well emission power and significantly reduce long wavelength parasitic luminescence. Furthermore, electron leakage was suppressed by optimizing the thickness of the AlN EBL while still maintaining sufficient hole injection. Ultraviolet (UV)-C LEDs with very low parasitic luminescence (7% of total emission power) and external quantum efficiencies of 0.19% at 246 nm have been realized. This concept was applied to AlGaN MQW LEDs emitting between 235 nm and 263 nm with external quantum efficiencies ranging from 0.002% to 0.93%. After processing, we were able to demonstrate an UV-C LED emitting at 234 nm with 14.5 μW integrated optical output power and an external quantum efficiency of 0.012% at 18.2 A/cm{sup 2}.
Efficient charge carrier injection into sub-250 nm AlGaN multiple quantum well light emitting diodes
International Nuclear Information System (INIS)
Mehnke, Frank; Kuhn, Christian; Guttmann, Martin; Reich, Christoph; Kolbe, Tim; Rass, Jens; Wernicke, Tim; Kueller, Viola; Knauer, Arne; Lapeyrade, Mickael; Einfeldt, Sven; Weyers, Markus; Kneissl, Michael
2014-01-01
The design and Mg-doping profile of AlN/Al 0.7 Ga 0.3 N electron blocking heterostructures (EBH) for AlGaN multiple quantum well (MQW) light emitting diodes (LEDs) emitting below 250 nm was investigated. By inserting an AlN electron blocking layer (EBL) into the EBH, we were able to increase the quantum well emission power and significantly reduce long wavelength parasitic luminescence. Furthermore, electron leakage was suppressed by optimizing the thickness of the AlN EBL while still maintaining sufficient hole injection. Ultraviolet (UV)-C LEDs with very low parasitic luminescence (7% of total emission power) and external quantum efficiencies of 0.19% at 246 nm have been realized. This concept was applied to AlGaN MQW LEDs emitting between 235 nm and 263 nm with external quantum efficiencies ranging from 0.002% to 0.93%. After processing, we were able to demonstrate an UV-C LED emitting at 234 nm with 14.5 μW integrated optical output power and an external quantum efficiency of 0.012% at 18.2 A/cm 2
Hong, You-Lee; Asakura, Tetsuo; Nishiyama, Yusuke
2018-05-08
β-sheet structure of oligo- and poly-peptides can be formed in anti-parallel (AP)- and parallel (P)-structure, which is the important feature to understand the structures. In principle, P- and AP-β-sheet structures can be identified by the presence (AP) and absence (P) of the interstrand 1HNH/1HNH correlations on a diagonal in 2D 1H double quantum (DQ)/1H single quantum (SQ) spectrum due to the different interstrand 1HNH/1HNH distances between these two arrangements. However, the 1HNH/1HNH peaks overlap to the 1HNH3+/1HNH3+ peaks, which always give cross peaks regardless of the β-sheet arrangement. The 1HNH3+/1HNH3+ peaks disturb the observation of the presence/absence of 1HNH/1HNH correlations and the assignment of 1HNH and 1HNH3+ is not always available. Here, 3D 14N/1H DQ/1H SQ correlation solid-state NMR experiments at fast magic angle spinning (70 kHz) are introduced to distinguish AP and P β-sheet structure. The 14N dimension allows the separate observation of 1HNH/1HNH peaks from 1HNH3+/1HNH3+ peaks with clear assignment of 1HNH and 1HNH3+. In addition, the high natural abundance of 1H and 14N enables 3D 14N/1H DQ/1H SQ experiments of oligo-alanines (Ala3-6) in four hours without any isotope labelling. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Realization of quantum gates with multiple control qubits or multiple target qubits in a cavity
Waseem, Muhammad; Irfan, Muhammad; Qamar, Shahid
2015-06-01
We propose a scheme to realize a three-qubit controlled phase gate and a multi-qubit controlled NOT gate of one qubit simultaneously controlling n-target qubits with a four-level quantum system in a cavity. The implementation time for multi-qubit controlled NOT gate is independent of the number of qubit. Three-qubit phase gate is generalized to n-qubit phase gate with multiple control qubits. The number of steps reduces linearly as compared to conventional gate decomposition method. Our scheme can be applied to various types of physical systems such as superconducting qubits coupled to a resonator and trapped atoms in a cavity. Our scheme does not require adjustment of level spacing during the gate implementation. We also show the implementation of Deutsch-Joza algorithm. Finally, we discuss the imperfections due to cavity decay and the possibility of physical implementation of our scheme.
Napolitano, José G; Lankin, David C; Graf, Tyler N; Friesen, J Brent; Chen, Shao-Nong; McAlpine, James B; Oberlies, Nicholas H; Pauli, Guido F
2013-04-05
This study demonstrates how regio- and diastereo-isomers with near-identical NMR spectra can be distinguished and unambiguously assigned using quantum mechanical driven (1)H iterative Full Spin Analysis (HiFSA). The method is illustrated with four natural products, the flavonolignans silybin A, silybin B, isosilybin A, and isosilybin B, which exhibit extremely similar coupling patterns and chemical shift differences well below the commonly reported level of accuracy of 0.01 ppm. The HiFSA approach generated highly reproducible (1)H NMR fingerprints that enable distinction of all four isomers at (1)H frequencies from 300 to 900 MHz. Furthermore, it is demonstrated that the underlying numeric (1)H NMR profiles, combined with iterative computational analysis, allow parallel quantification of all four isomers, even in difficult to characterize reference materials and mixtures. The results shed new light on the historical challenges to the qualitative and quantitative analysis of these therapeutically relevant flavonolignans and open new opportunities to explore hidden diversity in the chemical space of organic molecules.
International Nuclear Information System (INIS)
Kose, Katsumi; Sato, Kozo; Sugimoto, Hiroshi; Sato, Masataka.
1983-01-01
A brief explanation is made on the imaging methods for a practical diagnostic NMR-CT scanner : A whole-body NMR-CT scanner utilizing a resistive magnet has been developed by Toshiba in cooperation with the Institute for Solid State Physics, the University of Tokyo. Typical NMR-CT images of volunteers and patients obtained in the clinical experiments using this device are presented. Detailed specifications are also shown about the practical NMR-CTs which are to be put on the market after obtaining the government approval. (author)
Qian, Zhaosheng; Shan, Xiaoyue; Chai, Lujing; Chen, Jianrong; Feng, Hui
2014-12-01
Simultaneous detection of multiple DNA targets was achieved based on a biocompatible graphene quantum dots (GQDs) and carbon nanotubes (CNTs) platform through spontaneous assembly between dual-color GQD-based probes and CNTs and subsequently self-recognition between DNA probes and targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Spin-locking of half-integer quadrupolar nuclei in NMR of solids: The far off-resonance case.
Odedra, Smita; Wimperis, Stephen
Spin-locking of spin I=3/2 and I=5/2 nuclei in the presence of large resonance offsets has been studied using both approximate and exact theoretical approaches and, in the case of I=3/2, experimentally. We show the variety of coherences and population states produced in a far off-resonance spin-locking NMR experiment (one consisting solely of a spin-locking pulse) and how these vary with the radiofrequency field strength and offset frequency. Under magic angle spinning (MAS) conditions and in the "adiabatic limit", these spin-locked states acquire a time dependence. We discuss the rotor-driven interconversion of the spin-locked states, using an exact density matrix approach to confirm the results of the approximate model. Using conventional and multiple-quantum filtered spin-locking 23 Na (I=3/2) NMR experiments under both static and MAS conditions, we confirm the results of the theoretical calculations, demonstrating the applicability of the approximate theoretical model to the far off-resonance case. This simplified model includes only the effects of the initial rapid dephasing of coherences that occurs at the start of the spin-locking period and its success in reproducing both experimental and exact simulation data indicates that it is this dephasing that is the dominant phenomenon in NMR spin-locking of quadrupolar nuclei, as we have previously found for the on-resonance and near-resonance cases. Potentially, far off-resonance spin-locking of quadrupolar nuclei could be of interest in experiments such as cross polarisation as a consequence of the spin-locking pulse being applied to a better defined initial state (the thermal equilibrium bulk magnetisation aligned along the z-axis) than can be created in a powdered solid with a selective radiofrequency pulse, where the effect of the pulse depends on the orientation of the individual crystallites. Copyright © 2016 Elsevier Inc. All rights reserved.
Ground-state magnetization of the molecular cluster Mn12O12-acetate as seen by proton NMR
International Nuclear Information System (INIS)
Furukawa, Y.; Watanabe, K.; Kumagai, K.; Jang, Z. H.; Lascialfari, A.; Borsa, F.; Gatteschi, D.
2000-01-01
1 H nuclear magnetic resonance (NMR) measurements have been carried out in Mn 12 O 12 -acetate clusters at low temperature in order to investigate microscopically the static and dynamic magnetic properties of the molecule in its high-spin S=10 ground state. Below liquid helium temperature it is found that the local hyperfine fields at the proton sites are static as expected for the very slow superparamagnetic relaxation of Mn 12 O 12 at low temperature. The magnitude and distribution of the hyperfine fields can be reproduced to a good approximation by considering only the dipolar interaction of protons with the local Mn magnetic moments and by assigning the magnitude and orientation of the local moments of the different Mn 3+ and Mn 4+ ions according to an accepted coupling scheme for the total S=10 ground state. The relaxation time of the macroscopic magnetization of the cluster was measured by monitoring the change of the intensity of the 1 H-NMR shifted lines following inversion of the applied magnetic field. This is possible because the sudden change of the field orientation changes the sign of the shift of the NMR lines in the proton spectrum. Although important differences are noticed, the relaxation time of the magnetization as measured indirectly by the 1 H-NMR method is comparable to the one obtained directly with a superconducting quantum interference device magnetometer. In particular we could reproduce the minima in the relaxation time as a function of magnetic field at the fields for level crossing, minima which are considered to be a signature of the quantum tunneling of the magnetization
Islam, Abu Bashar Mohammad Hamidul; Shim, Jong-In; Shin, Dong-Soo
2018-05-07
We investigate the cause of the optoelectronic performance variations in InGaN/GaN multiple-quantum-well blue light-emitting diodes, using three different samples from an identical wafer grown on a c -plane sapphire substrate. Various macroscopic measurements have been conducted, revealing that with increasing strain in the quantum wells (QWs), the crystal quality improves with an increasing peak internal quantum efficiency while the droop becomes more severe. We propose to explain these variations using a model where the in-plane local potential fluctuation in QWs is considered. Our work is contrasted with prior works in that macroscopic measurements are utilized to find clues on the microscopic changes and their impacts on the device performances, which has been rarely attempted.
Energy Technology Data Exchange (ETDEWEB)
Rosato, Antonio [University of Florence, Department of Chemistry and Magnetic Resonance Center (Italy); Vranken, Wim [Vrije Universiteit Brussel, Structural Biology Brussels (Belgium); Fogh, Rasmus H.; Ragan, Timothy J. [University of Leicester, Department of Biochemistry, School of Biological Sciences (United Kingdom); Tejero, Roberto [Universidad de Valencia, Departamento de Química Física (Spain); Pederson, Kari; Lee, Hsiau-Wei; Prestegard, James H. [University of Georgia, Complex Carbohydrate Research Center and Northeast Structural Genomics Consortium (United States); Yee, Adelinda; Wu, Bin; Lemak, Alexander; Houliston, Scott; Arrowsmith, Cheryl H. [University of Toronto, Department of Medical Biophysics, Cancer Genomics and Proteomics, Ontario Cancer Institute, Northeast Structural Genomics Consortium (Canada); Kennedy, Michael [Miami University, Department of Chemistry and Biochemistry, Northeast Structural Genomics Consortium (United States); Acton, Thomas B.; Xiao, Rong; Liu, Gaohua; Montelione, Gaetano T., E-mail: guy@cabm.rutgers.edu [The State University of New Jersey, Department of Molecular Biology and Biochemistry, Center for Advanced Biotechnology and Medicine, Northeast Structural Genomics Consortium, Rutgers (United States); Vuister, Geerten W., E-mail: gv29@le.ac.uk [University of Leicester, Department of Biochemistry, School of Biological Sciences (United Kingdom)
2015-08-15
The second round of the community-wide initiative Critical Assessment of automated Structure Determination of Proteins by NMR (CASD-NMR-2013) comprised ten blind target datasets, consisting of unprocessed spectral data, assigned chemical shift lists and unassigned NOESY peak and RDC lists, that were made available in both curated (i.e. manually refined) or un-curated (i.e. automatically generated) form. Ten structure calculation programs, using fully automated protocols only, generated a total of 164 three-dimensional structures (entries) for the ten targets, sometimes using both curated and un-curated lists to generate multiple entries for a single target. The accuracy of the entries could be established by comparing them to the corresponding manually solved structure of each target, which was not available at the time the data were provided. Across the entire data set, 71 % of all entries submitted achieved an accuracy relative to the reference NMR structure better than 1.5 Å. Methods based on NOESY peak lists achieved even better results with up to 100 % of the entries within the 1.5 Å threshold for some programs. However, some methods did not converge for some targets using un-curated NOESY peak lists. Over 90 % of the entries achieved an accuracy better than the more relaxed threshold of 2.5 Å that was used in the previous CASD-NMR-2010 round. Comparisons between entries generated with un-curated versus curated peaks show only marginal improvements for the latter in those cases where both calculations converged.
International Nuclear Information System (INIS)
Rosato, Antonio; Vranken, Wim; Fogh, Rasmus H.; Ragan, Timothy J.; Tejero, Roberto; Pederson, Kari; Lee, Hsiau-Wei; Prestegard, James H.; Yee, Adelinda; Wu, Bin; Lemak, Alexander; Houliston, Scott; Arrowsmith, Cheryl H.; Kennedy, Michael; Acton, Thomas B.; Xiao, Rong; Liu, Gaohua; Montelione, Gaetano T.; Vuister, Geerten W.
2015-01-01
The second round of the community-wide initiative Critical Assessment of automated Structure Determination of Proteins by NMR (CASD-NMR-2013) comprised ten blind target datasets, consisting of unprocessed spectral data, assigned chemical shift lists and unassigned NOESY peak and RDC lists, that were made available in both curated (i.e. manually refined) or un-curated (i.e. automatically generated) form. Ten structure calculation programs, using fully automated protocols only, generated a total of 164 three-dimensional structures (entries) for the ten targets, sometimes using both curated and un-curated lists to generate multiple entries for a single target. The accuracy of the entries could be established by comparing them to the corresponding manually solved structure of each target, which was not available at the time the data were provided. Across the entire data set, 71 % of all entries submitted achieved an accuracy relative to the reference NMR structure better than 1.5 Å. Methods based on NOESY peak lists achieved even better results with up to 100 % of the entries within the 1.5 Å threshold for some programs. However, some methods did not converge for some targets using un-curated NOESY peak lists. Over 90 % of the entries achieved an accuracy better than the more relaxed threshold of 2.5 Å that was used in the previous CASD-NMR-2010 round. Comparisons between entries generated with un-curated versus curated peaks show only marginal improvements for the latter in those cases where both calculations converged
International Nuclear Information System (INIS)
Supasorn, Saksri; Vibuljun, Sunantha; Panijpan, Bhinyo; Rajviroongit, Shuleewan
2005-10-01
An Interactive Web-Based Learning NMR Spectroscopy course is developed to improve and facilitate student ' s learning as well as achievement of learning objectives in the concepts of multiplicity, chemical shift, and problem solving. This web-based learning course is emphasized on NMR problem solving, therefore, the concepts of multiplicity and chemical shift, basic concepts for practice problem solving, are also emphasized. Most of animations and pictures in this web-based learning are new created and simplified to explain processes and principles in NMR spectroscopy. With meaningful animations and pictures, simplified English language used, step-by-step problem solving, and interactive test, it can be self-learning web site and best on the student ' s convenience
Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics
Czech Academy of Sciences Publication Activity Database
Dračínský, Martin; Hodgkinson, P.
2014-01-01
Roč. 20, č. 8 (2014), s. 2201-2207 ISSN 0947-6539 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : density functional calculations * isotope effects * NMR spectroscopy * nuclear delocalisation * path integral molecular dynamics Subject RIV: CC - Organic Chemistry Impact factor: 5.731, year: 2014
John Ralph; Larry L. Landucci
2010-01-01
This chapter will consider the basic aspects and findings of several forms of NMR spectroscopy, including separate discussions of proton, carbon, heteronuclear, and multidimensional NMR. Enhanced focus will be on 13C NMR, because of its qualitative and quantitative importance, followed by NMRâs contributions to our understanding of lignin...
Quantum light in coupled interferometers for quantum gravity tests.
Ruo Berchera, I; Degiovanni, I P; Olivares, S; Genovese, M
2013-05-24
In recent years quantum correlations have received a lot of attention as a key ingredient in advanced quantum metrology protocols. In this Letter we show that they provide even larger advantages when considering multiple-interferometer setups. In particular, we demonstrate that the use of quantum correlated light beams in coupled interferometers leads to substantial advantages with respect to classical light, up to a noise-free scenario for the ideal lossless case. On the one hand, our results prompt the possibility of testing quantum gravity in experimental configurations affordable in current quantum optics laboratories and strongly improve the precision in "larger size experiments" such as the Fermilab holometer; on the other hand, they pave the way for future applications to high precision measurements and quantum metrology.
The Efficiency of Quantum Identity Testing of Multiple States
Kada, Masaru; Nishimura, Harumichi; Yamakami, Tomoyuki
2008-01-01
We examine two quantum operations, the Permutation Test and the Circle Test, which test the identity of n quantum states. These operations naturally extend the well-studied Swap Test on two quantum states. We first show the optimality of the Permutation Test for any input size n as well as the optimality of the Circle Test for three input states. In particular, when n=3, we present a semi-classical protocol, incorporated with the Swap Test, which approximates the Circle Test efficiently. Furt...
Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary
International Nuclear Information System (INIS)
Matwiyoff, N.A.
1983-01-01
The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs
Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary
Energy Technology Data Exchange (ETDEWEB)
Matwiyoff, N.A.
1983-01-01
The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs.
Asakura, Tetsuo; Endo, Masanori; Hirayama, Misaki; Arai, Hiroki; Aoki, Akihiro; Tasei, Yugo
2016-09-09
In order to improve the stiff and brittle characteristics of pure Bombyx mori (B. mori) silk fibroin (SF) film in the dry state, glycerin (Glyc) has been used as a plasticizer. However, there have been very limited studies on the structural characterization of the Glyc-blended SF film. In this study, (13)C Cross Polarization/Magic Angle Spinning nuclear magnetic resonance (CP/MAS NMR) was used to monitor the conformational changes in the films by changing the Glyc concentration. The presence of only 5 wt % Glyc in the film induced a significant conformational change in SF where Silk I* (repeated type II β-turn and no α-helix) newly appeared. Upon further increase in Glyc concentration, the percentage of Silk I* increased linearly up to 9 wt % Glyc and then tended to be almost constant (30%). This value (30%) was the same as the fraction of Ala residue within the Silk I* form out of all Ala residues of SF present in B. mori mature silkworm. The ¹H DQMAS NMR spectra of Glyc-blended SF films confirmed the appearance of Silk I* in the Glyc-blended SF film. A structural model of Glyc-SF complex including the Silk I* form was proposed with the guidance of the Molecular Dynamics (MD) simulation using ¹H-¹H distance constraints obtained from the ¹H Double-Quantum Magic Angle Spinning (DQMAS) NMR spectra.
Microbial transformation of Isopimpinellin by Glomerella cingulata.
Marumoto, Shinsuke; Miyazawa, Mitsuo
2011-01-01
Microbial transformation studies conducted on isopimpinellin (1) by the fungus Glomerella cingulata have revealed that 1 was metabolized to give the corresponding reduced acid, 5,8-dimethoxy-6,7-furano-hydrocoumaric acid (2). The structure of metabolite 2 was elucidated by high-resolution mass spectrometry (HR-MS), extensive NMR techniques, including (1)H NMR, (13)C NMR, (1)H-(1)H correlation spectroscopy (COSY), heteronuclear multiple quantum coherence (HMQC) and heteonuclear multiple bond coherence (HMBC). The biotransformed product 2 showed weak a in vitro β-secretase (BACE1) inhibitory effect.
Farooq, Umar; Naz, Sadia; Khan, Ajmal; Khan, Sara; Khan, Afsar; Ali, Mumtaz; Khan, Saleha Suleman
2016-01-01
Three new anthraquinone secondary metabolites were isolated from Symplocos racemosa, a small tree of family symplocaceae. The structures of compounds (1-3) were elucidated to be 1,4-dihydroxy-6-(ethoxymethyl)-8-propylanthracene-9,10-dione (1), 1,4-dihydroxy-6-(hydroxymethyl)-8-butylanthracene-9,10-dione (2) and 1,4-dihydroxy-6-(hydroxymethyl)-8-propyl anthracene-9,10-dione (3) using their spectral data, i.e. through IR, UV, (1)H NMR, (13)C NMR and two-dimensional (2D) NMR techniques including heteronuclear multiple quantum coherence, heteronuclear multiple bond correlation and correlation spectroscopy.
Influence of strain relaxation on the optical properties of InGaN/GaN multiple quantum well nanorods
International Nuclear Information System (INIS)
Wang, Q; Bai, J; Gong, Y P; Wang, T
2011-01-01
Optical investigation has been carried out on InGaN/GaN nanorod structures with different indium compositions, fabricated from InGaN/GaN multiple quantum well (MQW) epitaxial wafers using a self-organized nickel nano-mask and subsequent dry etching techniques. In comparison with the as-grown InGaN/GaN MQWs, the internal quantum efficiencies of the nanorods are significantly improved, in particular, for the green InGaN/GaN nanorods with a high indium composition, the internal quantum efficiency is enhanced by a factor of 8, much larger than the enhancement factor of 3.4 for the blue InGaN/GaN nanorods. X-ray reciprocal space mapping (RSM) measurements have been performed in order to quantitatively evaluate the stain relaxation in the nanorods, demonstrating that the majority of strain in InGaN/GaN MQWs can be relaxed as a result of fabrication into nanorods. The excitation-power-dependent photoluminescence measurements have also clearly shown that a significant reduction in the strain-induced quantum confined stark effect has occurred to the nanorod structures.
Hybrid quantum-classical modeling of quantum dot devices
Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas
2017-11-01
The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.
Energy Technology Data Exchange (ETDEWEB)
Leon, Gabriel [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Mexico DF 04510 (Mexico); De Unanue, Adolfo [C3 Centro de Ciencias de la Complejidad, Universidad Nacional Autonoma de Mexico, Torre de IngenierIa, Circuito Exterior S/N Ciudad Universitaria, Mexico DF 04510 (Mexico); Sudarsky, Daniel, E-mail: gabriel.leon@nucleares.unam.mx, E-mail: adolfo@nucleares.unam.mx, E-mail: sudarsky@nucleares.unam.mx [Instituto de AstronomIa y Fisica del Espacio (UBA-CONICET), Casilla de Correos 67, Sucursal 28, 1428 Buenos Aires (Argentina)
2011-08-07
The standard inflationary account for the origin of cosmic structure is, without a doubt, extremely successful. However, it is not fully satisfactory as has been argued in Perez et al (2006 Class. Quantum Grav. 23 2317). The central point is that, in the standard accounts, the inhomogeneity and anisotropy of our universe seem to emerge, unexplained, from an exactly homogeneous and isotropic initial state through processes that do not break those symmetries. The proposal made there to address this shortcoming calls for a dynamical and self-induced quantum collapse of the original homogeneous and isotropic state of the inflaton. In this paper, we consider the possibility of a multiplicity of collapses in each one of the modes of the quantum field. As we will see, the results are sensitive to a more detailed characterization of the collapse than those studied in the previous works, and in this regard two simple options will be studied. We find important constraints on the model, most remarkably on the number of possible collapses for each mode.
International Nuclear Information System (INIS)
Davies, M. J.; Hammersley, S.; Dawson, P.; Massabuau, F. C.-P.; Oliver, R. A.; Kappers, M. J.; Humphreys, C. J.
2016-01-01
In this paper, we report on a detailed spectroscopic study of the optical properties of InGaN/GaN multiple quantum well structures, both with and without a Si-doped InGaN prelayer. In photoluminescence and photoluminescence excitation spectroscopy, a 2nd emission band, occurring at a higher energy, was identified in the spectrum of the multiple quantum well structure containing the InGaN prelayer, originating from the first quantum well in the stack. Band structure calculations revealed that a reduction in the resultant electric field occurred in the quantum well immediately adjacent to the InGaN prelayer, therefore leading to a reduction in the strength of the quantum confined Stark effect in this quantum well. The partial suppression of the quantum confined Stark effect in this quantum well led to a modified (higher) emission energy and increased radiative recombination rate. Therefore, we ascribed the origin of the high energy emission band to recombination from the 1st quantum well in the structure. Study of the temperature dependent recombination dynamics of both samples showed that the decay time measured across the spectrum was strongly influenced by the 1st quantum well in the stack (in the sample containing the prelayer) leading to a shorter average room temperature lifetime in this sample. The room temperature internal quantum efficiency of the prelayer containing sample was found to be higher than the reference sample (36% compared to 25%) which was thus attributed to the faster radiative recombination rate of the 1st quantum well providing a recombination pathway that is more competitive with non-radiative recombination processes
Energy Technology Data Exchange (ETDEWEB)
Davies, M. J., E-mail: Matthew.Davies-2@Manchester.ac.uk; Hammersley, S.; Dawson, P. [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Massabuau, F. C.-P.; Oliver, R. A.; Kappers, M. J.; Humphreys, C. J. [Department of Material Science and Metallurgy, 27 Charles Babbage Road, University of Cambridge, Cambridge CB3 0FS (United Kingdom)
2016-02-07
In this paper, we report on a detailed spectroscopic study of the optical properties of InGaN/GaN multiple quantum well structures, both with and without a Si-doped InGaN prelayer. In photoluminescence and photoluminescence excitation spectroscopy, a 2nd emission band, occurring at a higher energy, was identified in the spectrum of the multiple quantum well structure containing the InGaN prelayer, originating from the first quantum well in the stack. Band structure calculations revealed that a reduction in the resultant electric field occurred in the quantum well immediately adjacent to the InGaN prelayer, therefore leading to a reduction in the strength of the quantum confined Stark effect in this quantum well. The partial suppression of the quantum confined Stark effect in this quantum well led to a modified (higher) emission energy and increased radiative recombination rate. Therefore, we ascribed the origin of the high energy emission band to recombination from the 1st quantum well in the structure. Study of the temperature dependent recombination dynamics of both samples showed that the decay time measured across the spectrum was strongly influenced by the 1st quantum well in the stack (in the sample containing the prelayer) leading to a shorter average room temperature lifetime in this sample. The room temperature internal quantum efficiency of the prelayer containing sample was found to be higher than the reference sample (36% compared to 25%) which was thus attributed to the faster radiative recombination rate of the 1st quantum well providing a recombination pathway that is more competitive with non-radiative recombination processes.
Energy Technology Data Exchange (ETDEWEB)
Eslami, L., E-mail: Leslami@iust.ac.ir; Chaghari, Z.; Faizabadi, E.
2013-09-02
Spin-dependent electronic transport through an open multiple-quantum-dot ring threaded by a magnetic flux is theoretically investigated by using the single particle Green's function method. By introducing local Rashba spin–orbit interaction on an individual quantum dot and local magnetic moments on two of other quantum dots, we calculate the spin-polarization in the output lead. We find the spin-polarization can be tuned by manipulating magnetic moments, adjusting magnetic flux and setting the Rashba spin–orbit strength. It is also shown the system can operate as an efficient spin-inverter when the structure is adjusted properly. The analysis can be utilized in designing optimized nanodevices.
Quantitative analysis of protein-ligand interactions by NMR.
Furukawa, Ayako; Konuma, Tsuyoshi; Yanaka, Saeko; Sugase, Kenji
2016-08-01
Protein-ligand interactions have been commonly studied through static structures of the protein-ligand complex. Recently, however, there has been increasing interest in investigating the dynamics of protein-ligand interactions both for fundamental understanding of the underlying mechanisms and for drug development. NMR is a versatile and powerful tool, especially because it provides site-specific quantitative information. NMR has widely been used to determine the dissociation constant (KD), in particular, for relatively weak interactions. The simplest NMR method is a chemical-shift titration experiment, in which the chemical-shift changes of a protein in response to ligand titration are measured. There are other quantitative NMR methods, but they mostly apply only to interactions in the fast-exchange regime. These methods derive the dissociation constant from population-averaged NMR quantities of the free and bound states of a protein or ligand. In contrast, the recent advent of new relaxation-based experiments, including R2 relaxation dispersion and ZZ-exchange, has enabled us to obtain kinetic information on protein-ligand interactions in the intermediate- and slow-exchange regimes. Based on R2 dispersion or ZZ-exchange, methods that can determine the association rate, kon, dissociation rate, koff, and KD have been developed. In these approaches, R2 dispersion or ZZ-exchange curves are measured for multiple samples with different protein and/or ligand concentration ratios, and the relaxation data are fitted to theoretical kinetic models. It is critical to choose an appropriate kinetic model, such as the two- or three-state exchange model, to derive the correct kinetic information. The R2 dispersion and ZZ-exchange methods are suitable for the analysis of protein-ligand interactions with a micromolar or sub-micromolar dissociation constant but not for very weak interactions, which are typical in very fast exchange. This contrasts with the NMR methods that are used
Kowalevski top in quantum mechanics
International Nuclear Information System (INIS)
Matsuyama, A.
2013-01-01
The quantum mechanical Kowalevski top is studied by the direct diagonalization of the Hamiltonian. The spectra show different behaviors depending on the region divided by the bifurcation sets of the classical invariant tori. Some of these spectra are nearly degenerate due to the multiplicity of the invariant tori. The Kowalevski top has several symmetries and symmetry quantum numbers can be assigned to the eigenstates. We have also carried out the semiclassical quantization of the Kowalevski top by the EBK formulation. It is found that the semiclassical spectra are close to the exact values, thus the eigenstates can be also labeled by the integer quantum numbers. The symmetries of the system are shown to have close relations with the semiclassical quantum numbers and the near-degeneracy of the spectra. -- Highlights: •Quantum spectra of the Kowalevski top are calculated. •Semiclassical quantization is carried out by the EBK formulation. •Quantum states are labeled by the semiclassical integer quantum numbers. •Multiplicity of the classical torus makes the spectra nearly degenerate. •Symmetries, quantum numbers and near-degenerate spectra are closely related
Allison, Jane R; Hertig, Samuel; Missimer, John H; Smith, Lorna J; Steinmetz, Michel O; Dolenc, Jožica
2012-10-09
NMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structural information, such as interatomic distances or dihedral angle values, may be multiple-valued and may rely on empirical parameters and approximations. The extraction of structural information from experimental data is further complicated by the time- and ensemble-averaged nature of NMR observables. Combining NMR data with molecular dynamics simulations can elucidate and alleviate some of these problems, as well as allow inconsistencies in the NMR data to be identified. Here, we use a number of examples from our work to highlight the power of molecular dynamics simulations in providing a structural interpretation of solution NMR data.
A programmable quantum current standard from the Josephson and the quantum Hall effects
Energy Technology Data Exchange (ETDEWEB)
Poirier, W., E-mail: wilfrid.poirier@lne.fr; Lafont, F.; Djordjevic, S.; Schopfer, F.; Devoille, L. [Quantum metrology group, Laboratoire National de métrologie et d' Essais, 29 avenue Roger Hennequin, 78197 Trappes (France)
2014-01-28
We propose a way to realize a programmable quantum current standard (PQCS) from the Josephson voltage standard and the quantum Hall resistance standard (QHR) exploiting the multiple connection technique provided by the quantum Hall effect (QHE) and the exactness of the cryogenic current comparator. The PQCS could lead to breakthroughs in electrical metrology like the realization of a programmable quantum current source, a quantum ampere-meter, and a simplified closure of the quantum metrological triangle. Moreover, very accurate universality tests of the QHE could be performed by comparing PQCS based on different QHRs.
DEFF Research Database (Denmark)
Turchinovich, Dmitry; Porte, Henrik; Cooke, David
2010-01-01
We investigate ultrafast carrier dynamics in photoexcited InGaN/GaN multiple quantum wells by time-resolved terahertz spectroscopy. The initially very strong built-in piezoelectric field is screened upon photoexcitation by the polarized carriers, and is gradually restored as the carriers recombine...
SIMPSON: A general simulation program for solid-state NMR spectroscopy
Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.
2011-12-01
A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tel scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple ID experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.
Optically controlled reflection modulator using GaAs-AlGaAs n-i-p-i/multiple-quantum-well structures
Law, K.-K.; Simes, R. J.; Coldren, L. A.; Gossard, A. C.; Maserjian, J.
1989-01-01
An optically controlled reflection modulator has been demonstrated that consists of a combination of a GaAs-AlGaAs n-i-p-i doping structure with a multiple-quantum-well structures on top of a distributed Bragg reflector, all grown by MBE. A modulation of approximately 60 percent is obtained on the test structure, corresponding to a differential change of absorption coefficient in the quantum wells of approximately 7500/cm. Changes in reflectance can be observed with a control beam power as low as 1.5 microW. This device structure has the potential of being developed as an optically addressed spatial light modulator for optical information processing.
Directory of Open Access Journals (Sweden)
Hung-Pin Hsu
2013-01-01
Full Text Available We report a detailed characterization of a Ge/Si0.16Ge0.84 multiple quantum well (MQW structure on Ge-on-Si virtual substrate (VS grown by ultrahigh vacuum chemical vapor deposition by using temperature-dependent photoreflectance (PR in the temperature range from 10 to 300 K. The PR spectra revealed a wide range of optical transitions from the MQW region as well as transitions corresponding to the light-hole and heavy-hole splitting energies of Ge-on-Si VS. A detailed comparison of PR spectral line shape fits and theoretical calculation led to the identification of various quantum-confined interband transitions. The temperature-dependent PR spectra of Ge/Si0.16Ge0.84 MQW were analyzed using Varshni and Bose-Einstein expressions. The parameters that describe the temperature variations of various quantum-confined interband transition energies were evaluated and discussed.
NMR imaging and pharmaceutical sciences
International Nuclear Information System (INIS)
Beall, P.T.; Good, W.R.
1986-01-01
Described is the technique of NMR-imaging in diagnostic medicine. Proton and phosphorus NMR in diagnosis of abnormal tissue pathology. Discussed is the value of NMR to the pharmaceutical sciences. NMR may play an important role in monitoring the response of tissues to drugs, determining the localization of drugs, performing real time pharmacokinetics and testing the use of NMR contrast pharmaceuticals
Kanematsu, Yusuke; Tachikawa, Masanori
2015-05-21
Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.
Otsuka, Kei; Iikubo, Hideaki; Kogure, Takayuki; Takano, Yoshiki; Hiraki, Ko-ichi; Takahashi, Toshihiro; Cui, Hengbo; Kato, Reizo
2014-05-01
We performed 13C NMR measurements of a selectively 13C isotope-labeled single-crystal sample of a frustrated spin system, β'-Et2Me2P[Pd(dmit)2]2. A long-range antiferromagnetic (AF) ordering below 17 K was confirmed by the observation of NMR spectrum broadening and well split resonance lines at lower temperatures. NMR spectra in the AF state can be well explained by a two sublattice model. From the analysis of the angular dependence of the NMR spectrum, we clarified the magnetic structure in the AF state, where the easy and hard axes are the crystallographic c*- and b-axes, respectively, and the effective localized moments are quite small, ˜0.28 μB/dimer. This suggests a strong quantum fluctuation effect due to magnetic frustrations in a quasi-triangular spin-1/2 system.
Evaluation of field emission properties from multiple-stacked Si quantum dots
International Nuclear Information System (INIS)
Takeuchi, Daichi; Makihara, Katsunori; Ohta, Akio; Ikeda, Mitsuhisa; Miyazaki, Seiichi
2016-01-01
Multiple-stacked Si quantum dots (QDs) with ultrathin SiO 2 interlayers were formed on ultrathin SiO 2 layers by repeating a process sequence consisting of the formation of Si-QDs by low pressure chemical vapor deposition using a SiH 4 gas and the surface oxidation and subsequent surface modification by remote hydrogen and oxygen plasmas, respectively. To clarify the electron emission mechanism from multiple-stacked Si-QDs covered with an ultrathin Au top electrode, the energy distribution of the emitted electrons and its electric field dependence was measured using a hemispherical electron energy analyzer in an X-ray photoelectron spectroscopy system under DC bias application to the multiple-stacked Si-QD structure. At − 6 V and over, the energy distributions reached a peak at ~ 2.5 eV with a tail toward the higher energy side. While the electron emission intensity was increased exponentially with an increase in the applied DC bias, there was no significant increase in the emission peak energy. The observed emission characteristics can be interpreted in terms of field emissions from the second and/or third topmost Si-QDs resulting from the electric concentration there. - Highlights: • Electron field emission from 6-fold stack of Si-QDs has been evaluated. • AFM measurements show the local electron emission from individual Si-QDs. • Impact of applied bias on the electron emission energy distribution was investigated.
Terahertz study of ultrafast carrier dynamics in InGa/GaN multiple quantum wells
DEFF Research Database (Denmark)
Porte, Henrik; Turchinovich, Dmitry; Cooke, David
2009-01-01
Ultrafast carrier dynamics in InGaN/GaN multiple quantum wells is measured by time-resolved terahertz spectroscopy. The built-in piezoelectric field is initially screened by photoexcited, polarized carriers, and is gradullay restored as the carriers recombine. We observe a nonexponential decay...... of the carrier density. Time-integrated photoluminescence spectra have shown a complete screening of the built-in piezoelectric field at high excitation fluences. We also observe that the terahertz conductivity spectra differs from simple Drude conductivity, describing the response of free carriers, and are well...
Roy, Chiranjeeb; John, Sajeev
2010-02-01
We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption line shape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the “colored” electromagnetic vacuum of a photonic band-gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to an enhanced lifetime of a photon-atom bound state in a PBG. This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (breakup of phonons into lower energy phonons) and purely nonradiative decay. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption line shapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.
International Nuclear Information System (INIS)
Roy, Chiranjeeb; John, Sajeev
2010-01-01
We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption line shape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the ''colored'' electromagnetic vacuum of a photonic band-gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to an enhanced lifetime of a photon-atom bound state in a PBG. This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (breakup of phonons into lower energy phonons) and purely nonradiative decay. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption line shapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.
International Nuclear Information System (INIS)
Schnall, M.D.
1988-01-01
The NMR probe is the intrinsic part of the NMR system which allows transmission of a stimulus to a sample and the reception of a resulting signal from a sample. NMR probes are used in both imaging and spectroscopy. Optimal probe design is important to the production of adequate signal/moise. It is important for anyone using NMR techniques to understand how NMR probes work and how to optimize probe design
Pecher, Oliver; Mausolf, Bernhard; Peters, Volker; Lamberts, Kevin; Korthaus, Alexander; Haarmann, Frank
2016-12-05
The quasibinary section of the intermetallic phases MAl 4 and MGa 4 with M=Sr and Ba have been characterised by means of X-ray diffraction (XRD) studies and differential thermal analysis. The binary phases show complete miscibility and form solid solutions M(Al 1-x Ga x ) 4 with M=Sr and Ba. These structures crystallise in the BaAl 4 structure type with four- and five-bonded Al and/or Ga atoms (denoted as Al(4b), Al(5b), Ga(4b), and Ga(5b), respectively) that form a polyanionic Al/Ga sublattice. Solid state 27 Al NMR spectroscopic analysis and quantum mechanical (QM) calculations were applied to study the bonding of the Al centres and the influence of Al/Ga substitution, especially in the regimes with low degrees of substitution. M(Al 1-x Ga x ) 4 with M=Sr and Ba and 0.925≤x≤0.975 can be described as a matrix of the binary majority compound in which a low amount of the Ga atoms has been substituted by Al atoms. In good agreement with the QM calculations, 27 Al NMR investigations and single crystal XRD studies prove a preferred occupancy of Al(4b) for these substitution regimes. Furthermore, two different local Al environments were found, namely isolated Al(4b1) atoms and Al(4b2), due to the formation of Al(4b)-Al(4b) pairs besides isolated Al(4b) atoms within the polyanionic sublattice. QM calculations of the electric field gradient (EFG) using superlattice structures under periodic boundary conditions are in good agreement with the NMR spectroscopic results. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Energy Technology Data Exchange (ETDEWEB)
Soares, Breno Almeida; Firme, Caio Lima, E-mail: firme.caio@gmail.com, E-mail: caiofirme@quimica.ufrn.br [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Instituto de Quimica; Maciel, Maria Aparecida Medeiros [Universidade Potiguar, Natal, RN (Brazil). Programa de Pos-graduacao em Biotecnologia; Kaiser, Carlos R. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Instituto de Quimica; Schilling, Eduardo; Bortoluzzi, Adailton J. [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil). Departamento de Quimica
2014-04-15
trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as {sup 1}H and {sup 13}C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of {sup 1}H and {sup 13}C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)
International Nuclear Information System (INIS)
Soares, Breno Almeida; Firme, Caio Lima; Maciel, Maria Aparecida Medeiros; Kaiser, Carlos R.; Schilling, Eduardo; Bortoluzzi, Adailton J.
2014-01-01
trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as 1 H and 13 C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of 1 H and 13 C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)
Energy Technology Data Exchange (ETDEWEB)
Soares, Ana Carolina Ferreira; Silva, Aline Nazare; Matos, Priscilla Mendonca; Silva, Eder Henrique da; Heleno, Vladimir Constantino Gomes [Universidade de Franca, Franca, SP (Brazil). Nucleo de Pesquisas em Ciencias Exatas e Tecnologicas; Lopes, Norberto Peporine; Lopes, Joao Luis Callegari [Universidade de Sao Paulo (FCFRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Ciencias Farmaceuticas de Ribeirao Preto. Dept. de Quimica e Fisica; Sass, Daiane Cristina, E-mail: vheleno_05@yahoo.com.br [Universidade de Sao Paulo (FFCLRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Filosofia, Ciencias e Letras de Ribeirao Preto. Dept. de Quimica
2012-07-01
Four goyazensolide-type sesquiterpene lactones - lychnofolide, centratherin, goyazensolide and goyazensolide acetate - were thoroughly studied by NMR experimental techniques. {sup 1}H NMR, {sup 13}C NMR {l_brace}{sup 1}H{r_brace}, COSY, HMQC, HMBC, J-res. and NOE experiments were performed to provide the needed structural information. Complete and unequivocal assignment, including the determination of all multiplicities, was obtained for each structure and the data collections are presented in tables (author)
Error tolerance in an NMR implementation of Grover's fixed-point quantum search algorithm
International Nuclear Information System (INIS)
Xiao Li; Jones, Jonathan A.
2005-01-01
We describe an implementation of Grover's fixed-point quantum search algorithm on a nuclear magnetic resonance quantum computer, searching for either one or two matching items in an unsorted database of four items. In this algorithm the target state (an equally weighted superposition of the matching states) is a fixed point of the recursive search operator, so that the algorithm always moves towards the desired state. The effects of systematic errors in the implementation are briefly explored
Shin, Yong Hyeon; Bae, Min Soo; Park, Chuntaek; Park, Joung Won; Park, Hyunwoo; Lee, Yong Ju; Yun, Ilgu
2018-06-01
A universal core model for multiple-gate (MG) field-effect transistors (FETs) with short channel effects (SCEs) and quantum mechanical effects (QMEs) is proposed. By using a Young’s approximation based solution for one-dimensional Poisson’s equations the total inversion charge density (Q inv ) in the channel is modeled for double-gate (DG) and surrounding-gate SG (SG) FETs, following which a universal charge model is derived based on the similarity of the solutions, including for quadruple-gate (QG) FETs. For triple-gate (TG) FETs, the average of DG and QG FETs are used. A SCEs model is also proposed considering the potential difference between the channel’s surface and center. Finally, a QMEs model for MG FETs is developed using the quantum correction compact model. The proposed universal core model is validated on commercially available three-dimensional ATLAS numerical simulations.
Symmetries of quantum spaces. Subgroups and quotient spaces of quantum SU(2) and SO(3) groups
International Nuclear Information System (INIS)
Podles, P.
1995-01-01
We prove that each action of a compact matrix quantum group on a compact quantum space can be decomposed into irreducible representations of the group. We give the formula for the corresponding multiplicities in the case of the quotient quantum spaces. We describe the subgroups and the quotient spaces of quantum SU(2) and SO(3) groups. (orig.)
Schober, Daniel; Jacob, Daniel; Wilson, Michael; Cruz, Joseph A; Marcu, Ana; Grant, Jason R; Moing, Annick; Deborde, Catherine; de Figueiredo, Luis F; Haug, Kenneth; Rocca-Serra, Philippe; Easton, John; Ebbels, Timothy M D; Hao, Jie; Ludwig, Christian; Günther, Ulrich L; Rosato, Antonio; Klein, Matthias S; Lewis, Ian A; Luchinat, Claudio; Jones, Andrew R; Grauslys, Arturas; Larralde, Martin; Yokochi, Masashi; Kobayashi, Naohiro; Porzel, Andrea; Griffin, Julian L; Viant, Mark R; Wishart, David S; Steinbeck, Christoph; Salek, Reza M; Neumann, Steffen
2018-01-02
NMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison, and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical, and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters, and where available spectral metadata, such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex biomixtures, i.e., metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker, JEOL and Agilent/Varian vendor formats. In addition, easy-to-use Web-based spectral viewing, processing, and spectral assignment tools that read and write nmrML have been developed. Software libraries and Web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g., serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI), and we here encourage user participation and feedback to increase usability and make it a successful standard.
Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR.
van der Schot, Gijs; Bonvin, Alexandre M J J
2015-08-01
We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665-1674, 2005b, doi: 10.1021/ja047109h). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27-35, 2013, doi: 10.1007/s10858-013-9762-6), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.
Energy Technology Data Exchange (ETDEWEB)
Radosavljević, S.; Radovanović, J., E-mail: radovanovic@etf.bg.ac.rs; Milanović, V. [School of Electrical Engineering, University of Belgrade, Bulevar kralja Aleksandra 73, 11200 Belgrade (Serbia); Tomić, S. [Joule Physics Laboratory, School of Computing, Science and Engineering, University of Salford, Manchester M5 4WT (United Kingdom)
2014-07-21
We have described a method for structural parameters optimization of GaN/AlGaN multiple quantum well based up-converter for silicon solar cells. It involves a systematic tuning of individual step quantum wells by use of the genetic algorithm for global optimization. In quantum well structures, the up-conversion process can be achieved by utilizing nonlinear optical effects based on intersubband transitions. Both single and double step quantum wells have been tested in order to maximize the second order susceptibility derived from the density matrix formalism. The results obtained for single step wells proved slightly better and have been further pursued to obtain a more complex design, optimized for conversion of an entire range of incident photon energies.
Energy Technology Data Exchange (ETDEWEB)
Baenitz, M.; Sarkar, R.; Khuntia, P.; Krellner, C.; Geibel, C.; Steglich, F. [Max - Planck Institute of Chemical Physics of Solids, 01187 Dresden, Germany (Germany)
2012-07-01
Intersite correlations in Ce-based heavy fermion systems close to the quantum critical point separating the magnetic ordered state from the paramagnetic Kondo lattice are in almost all cases predominantly antiferromagnetic (AFM) in nature. The NMR relaxation of these systems show an evolution from localized fluctuations with 1/T{sub 1} nearly constant above the Kondo temperature T{sub K}, to a linear in T Korringa- like behavior with a constant and enhanced (1/T{sub 1}T)- value below T{sub K}. We report on {sup 31}P-NMR results on the ferromagnetic (FM) quantum critical system YbNi{sub 4}P{sub 2} over a wide range in temperature (2-300 K) and field (0.2 - 9 T). Here, {sup 31}(1/T{sub 1}T)(T) does not show such a signature at T{sub K}, instead a continuous increase of (1/T{sub 1}T) down to lowest T is observed. A similar behavior has been reported for YbRh{sub 2}Si{sub 2}, which also exhibits strong FM correlations evidenced by {sup 29}Si - NMR and an enhanced Wilson ratio. Furthermore, in CeFePO, which is likely unique among Ce-based quantum critical system because of its strong FM correlations, (1/T{sub 1}T) also diverges continuously for T {yields}0. This suggests that the difference in the relaxation between most of the Ce systems and the Yb systems is predominantly related to a change from AFM to FM intersite correlations. NMR-results (shift, line width, T{sub 1}) are analyzed and discussed in different models (Korringa, Moriya).
NMR studies of incommensurate quantum antiferromagnetic state of LiCuVO 4
Smith, R.; Reyes, A. P.; Ashey, R.; Caldwell, T.; Prokofiev, A.; Assmus, W.; Teitel'baum, G.
2006-05-01
Our 51V NMR measurements in the LiCuVO 4 single crystal reveal that the classical quadrupole split signal transforms upon lowering temperature to the single line with the shape typical for the systems undergoing the phase transition to the incommensurate magnetic state. The angular dependence of such a lineshape together with the anomalies of the 51V nuclear spin relaxation rates make it possible to conclude that the low-temperature magnetic order corresponds to the antiferromagnetic state with the incommensurate modulation along the b-axis of the crystal.
Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).
Mareš, Jiří; Hanni, Matti; Lantto, Perttu; Lounila, Juhani; Vaara, Juha
2014-04-21
Ni(2+)(aq) has been used for many decades as a model system for paramagnetic nuclear magnetic resonance (pNMR) relaxation studies. More recently, its magnetic properties and also nuclear magnetic relaxation rates have been studied computationally. We have calculated electron paramagnetic resonance and NMR parameters using quantum-mechanical (QM) computation of molecular dynamics snapshots, obtained using a polarizable empirical force field. Statistical averages of hyperfine coupling, g- and zero-field splitting tensors, as well as the pNMR shielding terms, are compared to the available experimental and computational data. In accordance with our previous work, the isotropic hyperfine coupling as well as nuclear shielding values agree well with experimental measurements for the (17)O nuclei of water molecules in the first solvation shell of the nickel ion, whereas larger deviations are found for (1)H centers. We report, for the first time, the Curie-type contribution to the pNMR relaxation rate using QM calculations together with Redfield relaxation theory. The Curie relaxation mechanism is analogous to chemical shift anisotropy relaxation, well-known in diamagnetic NMR. Due to the predominance of other types of paramagnetic relaxation mechanisms for this system, it is possible to extract the Curie term only computationally. The Curie mechanism alone would result in around 16 and 20 s(-1) of relaxation rates (R1 and R2 respectively) for the (1)H nuclei of water molecules bonded to the Ni(2+) center, in a magnetic field of 11.7 T. The corresponding (17)O relaxation rates are around 33 and 38 s(-1). We also report the Curie contribution to the relaxation rate for molecules beyond the first solvation shell in a 1 M solution of Ni(2+) in water.
Harsh photovoltaics using InGaN/GaN multiple quantum well schemes
Lien, Derhsien
2015-01-01
Harvesting solar energy at extremely harsh environments is of practical interest for building a self-powered harsh electronic system. However, working at high temperature and radiative environments adversely affects the performance of conventional solar cells. To improve the performance, GaN-based multiple quantum wells (MQWs) are introduced into the solar cells. The implementation of MQWs enables improved efficiency (+0.52%/K) and fill factor (+0.35%/K) with elevated temperature and shows excellent reliability under high-temperature operation. In addition, the GaN-based solar cell exhibits superior radiation robustness (lifetime >30 years under solar storm proton irradiation) due to their strong atomic bonding and direct-bandgap characteristics. This solar cell employing MQW nanostructures provides valuable routes for future developments in self-powered harsh electronics.
Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR
Van Der Schot, Gijs; Bonvin, Alexandre M J J
We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on
Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR
Energy Technology Data Exchange (ETDEWEB)
Schot, Gijs van der [Uppsala University, Laboratory of Molecular Biophysics, Department of Cell and Molecular Biology (Sweden); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Faculty of Science – Chemistry, Bijvoet Center for Biomolecular Research (Netherlands)
2015-08-15
We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.
Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR
International Nuclear Information System (INIS)
Schot, Gijs van der; Bonvin, Alexandre M. J. J.
2015-01-01
We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution
International Nuclear Information System (INIS)
Zhu, Li-Hong; Zheng, Qing-Hong; Liu, Bao-Lin
2009-01-01
Triangular-shaped InGaN/GaN multiple quantum wells (MQWs) grown on a sapphire substrate were adopted as an active layer of light-emitting diodes (LEDs). The temperature dependence of the normalized integrated photoluminescence (PL) intensity showed that the internal quantum efficiency (IQE) of the LEDs with triangular-shaped MQW is much higher than that of the LEDs with conventional rectangular MQW structures. The electroluminescence (EL) spectra of the two series devices have been comparatively studied as functions of injection current. It was found that the device with the triangular-shaped MQW structure exhibited a stronger intensity and a narrower linewidth. Furthermore, the peak energy is nearly independent of the injection current, indicating that the triangular MQW LEDs are more efficient and stable than the rectangular ones
Direct Comparison of 19F qNMR and 1H qNMR by Characterizing Atorvastatin Calcium Content
Directory of Open Access Journals (Sweden)
Yang Liu
2016-01-01
Full Text Available Quantitative nuclear magnetic resonance (qNMR is a powerful tool in measuring drug content because of its high speed, sensitivity, and precision. Most of the reports were based on proton qNMR (1H qNMR and only a few fluorine qNMR (19F qNMR were reported. No research has been conducted to directly compare the advantage and disadvantage between these two methods. In the present study, both 19F and 1H qNMR were performed to characterize the content of atorvastatin calcium with the same internal standard. Linearity, precision, and results from two methods were compared. Results showed that 19F qNMR has similar precision and sensitivity to 1H qNMR. Both methods generate similar results compared to mass balance method. Major advantage from 19F qNMR is that the analyte signal is with less or no interference from impurities. 19F qNMR is an excellent approach to quantify fluorine-containing analytes.
Dynamic pulsed-field-gradient NMR
Sørland, Geir Humborstad
2014-01-01
Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.
Directory of Open Access Journals (Sweden)
Hong-Yun Zhang
2012-09-01
Full Text Available Quantum-behaved particle swarm optimization (QPSO is an efficient and powerful population-based optimization technique, which is inspired by the conventional particle swarm optimization (PSO and quantum mechanics theories. In this paper, an improved QPSO named SQPSO is proposed, which combines QPSO with a selective probability operator to solve the economic dispatch (ED problems with valve-point effects and multiple fuel options. To show the performance of the proposed SQPSO, it is tested on five standard benchmark functions and two ED benchmark problems, including a 40-unit ED problem with valve-point effects and a 10-unit ED problem with multiple fuel options. The results are compared with differential evolution (DE, particle swarm optimization (PSO and basic QPSO, as well as a number of other methods reported in the literature in terms of solution quality, convergence speed and robustness. The simulation results confirm that the proposed SQPSO is effective and reliable for both function optimization and ED problems.
Simultaneous analysis of amino acid and organic acid by NMR spectrometry, 2
International Nuclear Information System (INIS)
Koda, Naoya; Yamaguchi, Shuichi; Mori, Takeshi.
1987-01-01
Analysis of urine from patients with inborn error of metabolism were studied by 1 H-nuclear magnetic resonance (NMR) spectrometry. Diseases studied were as follows; phenylketonuria, biotin responsive multiple carboxylase deficiency, non-ketotic hyperglycinemia, 3-ketothiolase deficiency, alkaptonuria, methylmalonic acidemia, isovaleric acidemia, glutaric aciduria, argininosuccinic aciduria and hyperornithinemia. In each disease, specific metabolites in urine were recognized by NMR spectrometry. This method is accomplished within 10 minutes with non-treated small volume of urine and will be successfully available for the screening and/or diagnosis of inherited metabolic diseases of amino acid and organic acid. (author)
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
Energy Technology Data Exchange (ETDEWEB)
Makhov, Dmitry V.; Shalashilin, Dmitrii V. [Department of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glover, William J.; Martinez, Todd J. [Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)
2014-08-07
We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.
Abdolhosseini, Saeed; Kohandani, Reza; Kaatuzian, Hassan
2017-09-10
This paper represents the influences of temperature and hydrostatic pressure variations on GaAs/AlGaAs multiple quantum well slow light systems based on coherence population oscillations. An analytical model in non-integer dimension space is used to study the considerable effects of these parameters on optical properties of the slow light apparatus. Exciton oscillator strength and fractional dimension constants have special roles on the analytical model in fractional dimension. Hence, the impacts of hydrostatic pressure and temperature on exciton oscillator strength and fractional dimension quantity are investigated theoretically in this paper. Based on the achieved results, temperature and hydrostatic pressure play key roles on optical parameters of the slow light systems, such as the slow down factor and central energy of the device. It is found that the slope and value of the refractive index real part change with alterations of temperature and hydrostatic pressure in the range of 5-40 deg of Kelvin and 1 bar to 2 kbar, respectively. Thus, the peak value of the slow down factor can be adjusted by altering these parameters. Moreover, the central energy of the device shifts when the hydrostatic pressure is applied to the slow light device or temperature is varied. In comparison with previous reported experimental results, our simulations follow them successfully. It is shown that the maximum value of the slow down factor is estimated close to 5.5×10 4 with a fine adjustment of temperature and hydrostatic pressure. Meanwhile, the central energy shift of the slow light device rises up to 27 meV, which provides an appropriate basis for different optical devices in which multiple quantum well slow light is one of their essential subsections. This multiple quantum well slow light device has potential applications for use as a tunable optical buffer and pressure/temperature sensors.
NMR imaging of solids with multiple-pulse line narrowing and radiofrequency gradients
International Nuclear Information System (INIS)
Werner, M.H.
1993-01-01
The usual methods of magnetic resonance imaging fail in rigid solids due to the line-shape contributions of dipolar coupling, chemical shift dispersion and anisotropy, and bulk magnetic susceptibility. This dissertation presents a new method of solid-stage imaging by nuclear magnetic resonance which averages away these contributions with multiple-pulse line-narrowing and encodes spatial information with pulsed radiofrequency field gradients. This method is closely related to simultaneously developed methods utilizing pulsed DC gradients, and offers similar improvements in sensitivity and resolution. The advantage of rf gradients is that they can be rapidly switched without inducing eddy currents in the probe or the magnet. In addition, the phases and amplitudes of the rf gradients can be switched by equipment which is already part of an NMR spectrometer capable of solid-state spectroscopy. The line-narrowing and gradient pulses originate in separate rf circuits tuned to the same frequency. Interactions between the circuits have been minimized by a method of active Q-switching which employs PIN diodes in the matching networks of these circuits. Both one- and two-dimensional images are presented. The latter are obtained by a novel method in which the two dimensions of imaging transverse to the static magnetic field are encoded by two orthogonal components of a single rf gradient. A π/2 phase shift of the rf phase relative to that of the line-narrowing pulses selects one component or the other. This arrangement allows the solid-state analogs of versatile imaging sequences based on Fourier imaging and eliminates the need for sample rotation and back-projection methods. Coherent averaging theory is used to analyze this imaging technique and exact numerical simulations on several coupled spins are discussed. These lend insight to the residual linewidth and its dependence on pixel position as well as to the range of applicability of this technique
CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis
International Nuclear Information System (INIS)
Skinner, Simon P.; Fogh, Rasmus H.; Boucher, Wayne; Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W.
2016-01-01
NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.
CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis
Energy Technology Data Exchange (ETDEWEB)
Skinner, Simon P.; Fogh, Rasmus H. [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom); Boucher, Wayne [University of Cambridge, Department of Biochemistry (United Kingdom); Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W., E-mail: gv29@le.ac.uk [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom)
2016-10-15
NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.
Rodin, VV; Knight, DP
2004-01-01
The molecular mobility of water in fibres of natural silk (Bombyx mori) was studied by the double-quantum-filtered (DQF) and single-pulse H-1 NMR techniques. The results obtained showed a slow motion of water molecules and their strong interaction with silk macromolecules. At different model
Energy Technology Data Exchange (ETDEWEB)
Woscholski, R., E-mail: ronja.woscholski@physik.uni-marburg.de; Shakfa, M.K.; Gies, S.; Wiemer, M.; Rahimi-Iman, A.; Zimprich, M.; Reinhard, S.; Jandieri, K.; Baranovskii, S.D.; Heimbrodt, W.; Volz, K.; Stolz, W.; Koch, M.
2016-08-31
Time-resolved photoluminescence (TR-PL) spectroscopy has been used to study the impact of rapid thermal annealing (RTA) on the optical properties and carrier dynamics in Ga(NAsP) multiple quantum well heterostructures (MQWHs) grown on silicon substrates. TR-PL measurements reveal an enhancement in the PL efficiency when the RTA temperature is increased up to 925 °C. Then, the PL intensity dramatically decreases with the annealing temperature. This behavior is explained by the variation of the disorder degree in the studied structures. The analysis of the low-temperature emission-energy-dependent PL decay time enables us to characterize the disorder in the Ga(NAsP) MQWHs. The theoretically extracted energy-scales of disorder confirm the experimental observations. - Highlights: • Ga(NAsP) multiple quantum well heterostructures (MQWHs) grown on silicon substrates • Impact of rapid thermal annealing on the optical properties and carrier dynamics • Time resolved photoluminescence spectroscopy was applied. • PL transients became continuously faster with increasing annealing temperature. • Enhancement in the PL efficiency with increasing annealing temperature up to 925 °C.
International Nuclear Information System (INIS)
Woscholski, R.; Shakfa, M.K.; Gies, S.; Wiemer, M.; Rahimi-Iman, A.; Zimprich, M.; Reinhard, S.; Jandieri, K.; Baranovskii, S.D.; Heimbrodt, W.; Volz, K.; Stolz, W.; Koch, M.
2016-01-01
Time-resolved photoluminescence (TR-PL) spectroscopy has been used to study the impact of rapid thermal annealing (RTA) on the optical properties and carrier dynamics in Ga(NAsP) multiple quantum well heterostructures (MQWHs) grown on silicon substrates. TR-PL measurements reveal an enhancement in the PL efficiency when the RTA temperature is increased up to 925 °C. Then, the PL intensity dramatically decreases with the annealing temperature. This behavior is explained by the variation of the disorder degree in the studied structures. The analysis of the low-temperature emission-energy-dependent PL decay time enables us to characterize the disorder in the Ga(NAsP) MQWHs. The theoretically extracted energy-scales of disorder confirm the experimental observations. - Highlights: • Ga(NAsP) multiple quantum well heterostructures (MQWHs) grown on silicon substrates • Impact of rapid thermal annealing on the optical properties and carrier dynamics • Time resolved photoluminescence spectroscopy was applied. • PL transients became continuously faster with increasing annealing temperature. • Enhancement in the PL efficiency with increasing annealing temperature up to 925 °C
Demonstration of quantum logic gates in liquid crystal nuclear magnetic resonance
International Nuclear Information System (INIS)
Marjanska, Malgorzata; Chuang, Isaac L.; Kubinec, Mark G.
2000-01-01
1 H- 13 C heteronuclear dipolar couplings are used to produce the NMR (nuclear magnetic resonance) version of a two bit controlled-NOT quantum logic gate. This gate is coupled with the Hadamard gate to complete a circuit which generates the Einstein-Podolsky-Rosen (EPR) state which is the maximally entangled state of a pair of spins. The EPR state is crucial for the potential exponential speed advantage of quantum computers over their classical counterparts. We sample the deviation density matrix of the two spin system to verify the presence of the EPR state. EPR state lifetimes are also measured with this technique, thereby demonstrating the viability of liquid crystals as a platform for quantum computing. (c) 2000 American Institute of Physics
Acousto-optic modulation of III-V semiconductor multiple quantum wells
International Nuclear Information System (INIS)
Smith, D.L.; Kogan, S.M.; Ruden, P.P.; Mailhiot, C.
1996-01-01
We present an analysis of the effect of surface acoustic waves (SAW close-quote s) on the optical properties of III-V semiconductor multiple quantum wells (MQW close-quote s). Modulation spectra at the fundamental and second harmonic of the SAW frequency are presented. The SAW modulates the optical properties of the MQW primarily by changing optical transition energies. The SAW generates both strains, which modulate the transition energies by deformation potential effects, and electric fields, which modulate the transition energies by the quantum confined Stark effect. We find that modulation of the transition energies by strain effects is usually more important than by electric-field effects. If large static electric fields occur in the MQW, the SAW-generated electric field can mix with the static field to give optical modulation, which is comparable in magnitude to modulation from the deformation potential effect. If there are no large static electric fields, modulation by the SAW-generated fields is negligible. A large static electric field distributes oscillator strength among the various optical transitions so that no single transition is as strong as the primary allowed transitions without a static electric field. To achieve the maximum modulation for fixed SAW parameters, it is best to modulate a strong optical transition. Thus optimum modulation occurs when there are no large static electric fields present and that modulation is primarily from deformation potential effects. We specifically consider Ga x In 1-x As/Ga x Al 1-x As MQW close-quote s grown on (100) and (111) oriented substrates, but our general conclusions apply to other type I MQW close-quote s fabricated from III-V semiconductors. copyright 1996 The American Physical Society
HPLC-NMR revisited: Using time-slice HPLC-SPE-NMR with database assisted dereplication
DEFF Research Database (Denmark)
Johansen, Kenneth; Wubshet, Sileshi Gizachew; Nyberg, Nils
2013-01-01
Time based trapping of chromatographically separated compounds on to solid-phase extraction cartridges (SPE) and subsequent elution to NMR-tubes was done to emulate the function of HPLC–NMR for dereplication purposes. Sufficient mass sensitivity was obtained by the use of a state-of-the-art HPLC......–SPE–NMR-system with a cryogenically cooled probe head, designed for 1.7 mm NMR-tubes. The resulting 1H NMR spectra (600 MHz) were evaluated against a database of previously acquired and prepared spectra. The in-house developed matching algorithm, based on partitioning of the spectra and allowing for changes in the chemical shifts......, is described and the code included as Supplementary Information. Two mixtures of natural products was used to test the approach; one extract of Carthamus oxyacantha (wild safflower) containing an array of spiro compounds and one extract of the endophytic fungus Penicillum namyslowski containing griseofulvin...
NMR for chemists and biologists
Carbajo, Rodrigo J
2013-01-01
This book offers a concise introduction to the field of nuclear magnetic resonance or NMR. It presents the basic foundations of NMR in a non-mathematical way and provides an overview of both recent and important biological applications of NMR.
International Nuclear Information System (INIS)
Lai, Wang; Jia-Xing, Wang; Wei, Zhao; Xiang, Zou; Yi, Luo
2010-01-01
Blue In 0.2 Ga 0.8 N multiple quantum wells (MQWs) with In x Ga 1–x N (x = 0.01–0.04) barriers are grown by metal organic vapour phase epitaxy. The internal quantum efficiencies (IQEs) of these MQWs are studied in a way of temperature-dependent photoluminescence spectra. Furthermore, a 2-channel Arrhenius model is used to analyse the nonradiative recombination centres (NRCs). It is found that by adopting the InGaN barrier beneath the lowest well, it is possible to reduce the strain hence the NRCs in InGaN MQWs. By optimizing the thickness and the indium content of the InGaN barriers, the IQEs of InGaN/InGaN MQWs can be increased by about 2.5 times compared with conventional InGaN/GaN MQWs. On the other hand, the incorporation of indium atoms into the intermediate barriers between adjacent wells does not improve IQE obviously. In addition, the indium content of the intermediate barriers should match with that of the lowest barrier to avoid relaxation. (condensed matter: structure, thermal and mechanical properties)
Energy Technology Data Exchange (ETDEWEB)
Bluemich, Bernhard; Haber-Pohlmeier, Sabina; Zia, Wasif [RWTH Aachen Univ. (Germany). Inst. fuer Technische und Makromolekulare Chemie (ITMC)
2014-06-01
Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures, while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue. In both applications, the sample (or patient) is positioned inside a large, superconducting magnet to magnetize the atomic nuclei. Interrogating radio-frequency pulses result in frequency spectra that provide the chemist with molecular information, the medical doctor with anatomic images, and materials scientist with NMR relaxation parameters. Recent advances in magnet technology have led to a variety of small permanent magnets to allow compact and low-cost instruments. The goal of this book is to provide an introduction to the practical use of compact NMR at a level nearly as basic as the operation of a smart phone.
Solid-state NMR of inorganic semiconductors.
Yesinowski, James P
2012-01-01
Studies of inorganic semiconductors by solid-state NMR vary widely in terms of the nature of the samples investigated, the techniques employed to observe the NMR signal, and the types of information obtained. Compared with the NMR of diamagnetic non-semiconducting substances, important differences often result from the presence of electron or hole carriers that are the hallmark of semiconductors, and whose theoretical interpretation can be involved. This review aims to provide a broad perspective on the topic for the non-expert by providing: (1) a basic introduction to semiconductor physical concepts relevant to NMR, including common crystal structures and the various methods of making samples; (2) discussions of the NMR spin Hamiltonian, details of some of the NMR techniques and strategies used to make measurements and theoretically predict NMR parameters, and examples of how each of the terms in the Hamiltonian has provided useful information in bulk semiconductors; (3) a discussion of the additional considerations needed to interpret the NMR of nanoscale semiconductors, with selected examples. The area of semiconductor NMR is being revitalized by this interest in nanoscale semiconductors, the great improvements in NMR detection sensitivity and resolution that have occurred, and the current interest in optical pumping and spintronics-related studies. Promising directions for future research will be noted throughout.
International Nuclear Information System (INIS)
Grebenkov, Denis S.; Nguyen, Hang T.; Li, Jing-Rebecca
2013-01-01
A fast random walk (FRW) algorithm is adapted to compute diffusion-weighted NMR signals in a Menger sponge which is formed by multiple channels of broadly distributed sizes and often considered as a model for soils and porous materials. The self-similar structure of a Menger sponge allows for rapid simulations that were not feasible by other numerical techniques. The role of multiple length scales on diffusion-weighted NMR signals is investigated. (authors)
Aerts, Sven; Ronde, Christian de; Probing the Meaning of Quantum Mechanics : Physical, Philosophical, and Logical Perspectives
2014-01-01
This book provides a new original perspective on one of the most fascinating and important open questions in science: What is quantum mechanics talking about? Quantum theory is perhaps our best confirmed physical theory. However, in spite of its great empirical effectiveness and the subsequent technological developments that it gave rise to in the 20th century, from the interpretation of the periodic table of elements to CD players, holograms and quantum state teleportation, it stands even today without a universally accepted interpretation. The novelty of the book comes from the multiple view
High-resolution, high-sensitivity NMR of nano-litre anisotropic samples by coil spinning
Energy Technology Data Exchange (ETDEWEB)
Sakellariou, D [CEA Saclay, DSM, DRECAM, SCM, Lab Struct and Dynam Resonance Magnet, CNRS URA 331, F-91191 Gif Sur Yvette, (France); Le Goff, G; Jacquinot, J F [CEA Saclay, DSM, DRECAM, SPEC: Serv Phys Etat Condense, CNRS URA 2464, F-91191 Gif Sur Yvette, (France)
2007-07-01
Nuclear magnetic resonance (NMR) can probe the local structure and dynamic properties of liquids and solids, making it one of the most powerful and versatile analytical methods available today. However, its intrinsically low sensitivity precludes NMR analysis of very small samples - as frequently used when studying isotopically labelled biological molecules or advanced materials, or as preferred when conducting high-throughput screening of biological samples or 'lab-on-a-chip' studies. The sensitivity of NMR has been improved by using static micro-coils, alternative detection schemes and pre-polarization approaches. But these strategies cannot be easily used in NMR experiments involving the fast sample spinning essential for obtaining well-resolved spectra from non-liquid samples. Here we demonstrate that inductive coupling allows wireless transmission of radio-frequency pulses and the reception of NMR signals under fast spinning of both detector coil and sample. This enables NMR measurements characterized by an optimal filling factor, very high radio-frequency field amplitudes and enhanced sensitivity that increases with decreasing sample volume. Signals obtained for nano-litre-sized samples of organic powders and biological tissue increase by almost one order of magnitude (or, equivalently, are acquired two orders of magnitude faster), compared to standard NMR measurements. Our approach also offers optimal sensitivity when studying samples that need to be confined inside multiple safety barriers, such as radioactive materials. In principle, the co-rotation of a micrometer-sized detector coil with the sample and the use of inductive coupling (techniques that are at the heart of our method) should enable highly sensitive NMR measurements on any mass-limited sample that requires fast mechanical rotation to obtain well-resolved spectra. The method is easy to implement on a commercial NMR set-up and exhibits improved performance with miniaturization, and we
Pallagi, A.; Dudás, Cs.; Csendes, Z.; Forgó, P.; Pálinkó, I.; Sipos, P.
2011-05-01
Ca 2+-complexation of D-glucose and D-sorbitol have been investigated with the aid of multinuclear ( 1H, 13C and 43Ca) NMR spectroscopy and ab initio quantum chemical calculations. Formation constants of the forming 1:1 complexes have been estimated from one-dimensional 13C NMR spectra obtained at constant ionic strength (1 M NaCl). Binding sites were identified from 2D 1H- 43Ca NMR spectra. 2D NMR measurements and ab initio calculations indicated that Ca 2+ ions were bound in a tridentate manner via the glycosidic OH, the ethereal oxygen in the ring and the OH on the terminal carbon for the α- and β-anomers of glucose and for sorbitol simultaneous binding of four hydroxide moieties (C1, C2, C4 and C6) was suggested.
Pressure-induced unconventional superconductivity near a quantum critical point in CaFe2As2
International Nuclear Information System (INIS)
Kawasaki, S; Tabuchi, T; Zheng Guoqing; Wang, X F; Chen, X H
2010-01-01
75 As-zero-field nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements are performed on CaFe 2 As 2 under pressure. At P = 4.7 and 10.8 kbar, the temperature dependencies of nuclear-spin-lattice relaxation rate (1/T 1 ) measured in the tetragonal phase show no coherence peak just below T c (P) and decrease with decreasing temperature. The superconductivity is gapless at P = 4.7 kbar but evolves to that with multiple gaps at P = 10.8 kbar. We find that the superconductivity appears near a quantum critical point under pressures in the range 4.7 kbar ≤ P ≤ 10.8 kbar. Both electron correlation and superconductivity disappear in the collapsed tetragonal phase. A systematic study under pressure indicates that electron correlations play a vital role in forming Cooper pairs in this compound.
Multiple-path Quantum Interference Effects in a Double-Aharonov-Bohm Interferometer
Directory of Open Access Journals (Sweden)
Yang XF
2010-01-01
Full Text Available Abstract We investigate quantum interference effects in a double-Aharonov-Bohm (AB interferometer consisting of five quantum dots sandwiched between two metallic electrodes in the case of symmetric dot-electrode couplings by the use of the Green’s function equation of motion method. The analytical expression for the linear conductance at zero temperature is derived to interpret numerical results. A three-peak structure in the linear conductance spectrum may evolve into a double-peak structure, and two Fano dips (zero conductance points may appear in the quantum system when the energy levels of quantum dots in arms are not aligned with one another. The AB oscillation for the magnetic flux threading the double-AB interferometer is also investigated in this paper. Our results show the period of AB oscillation can be converted from 2π to π by controlling the difference of the magnetic fluxes threading the two quantum rings.
17O NMR Study of Undoped and Lightly Hole Doped CuO2 Planes
International Nuclear Information System (INIS)
Thurber, K.R.; Hunt, A.W.; Imai, T.; Chou, F.C.; Lee, Y.S.
1997-01-01
Using 17 O NMR, we probed the short wavelength excitations in the CuO 2 planes of insulating and weakly metallic high T c cuprates. We measured the spin wave damping for an S=1/2 2D quantum Heisenberg antiferromagnet for the first time. The results establish the nearly free behavior (asymptotic freedom) of the high energy spin waves, even without long range magnetic order. Light hole doping dramatically enhances the low energy excitation spectrum below 300K. copyright 1997 The American Physical Society
Interfacial sharpness and intermixing in a Ge-SiGe multiple quantum well structure
Bashir, A.; Gallacher, K.; Millar, R. W.; Paul, D. J.; Ballabio, A.; Frigerio, J.; Isella, G.; Kriegner, D.; Ortolani, M.; Barthel, J.; MacLaren, I.
2018-01-01
A Ge-SiGe multiple quantum well structure created by low energy plasma enhanced chemical vapour deposition, with nominal well thickness of 5.4 nm separated by 3.6 nm SiGe spacers, is analysed quantitatively using scanning transmission electron microscopy. Both high angle annular dark field imaging and electron energy loss spectroscopy show that the interfaces are not completely sharp, suggesting that there is some intermixing of Si and Ge at each interface. Two methods are compared for the quantification of the spectroscopy datasets: a self-consistent approach that calculates binary substitutional trends without requiring experimental or computational k-factors from elsewhere and a standards-based cross sectional calculation. Whilst the cross section approach is shown to be ultimately more reliable, the self-consistent approach provides surprisingly good results. It is found that the Ge quantum wells are actually about 95% Ge and that the spacers, whilst apparently peaking at about 35% Si, contain significant interdiffused Ge at each side. This result is shown to be not just an artefact of electron beam spreading in the sample, but mostly arising from a real chemical interdiffusion resulting from the growth. Similar results are found by use of X-ray diffraction from a similar area of the sample. Putting the results together suggests a real interdiffusion with a standard deviation of about 0.87 nm, or put another way—a true width defined from 10%-90% of the compositional gradient of about 2.9 nm. This suggests an intrinsic limit on how sharp such interfaces can be grown by this method and, whilst 95% Ge quantum wells (QWs) still behave well enough to have good properties, any attempt to grow thinner QWs would require modifications to the growth procedure to reduce this interdiffusion, in order to maintain a composition of ≥95% Ge.
Multi-dimensional photonic states from a quantum dot
Lee, J. P.; Bennett, A. J.; Stevenson, R. M.; Ellis, D. J. P.; Farrer, I.; Ritchie, D. A.; Shields, A. J.
2018-04-01
Quantum states superposed across multiple particles or degrees of freedom offer an advantage in the development of quantum technologies. Creating these states deterministically and with high efficiency is an ongoing challenge. A promising approach is the repeated excitation of multi-level quantum emitters, which have been shown to naturally generate light with quantum statistics. Here we describe how to create one class of higher dimensional quantum state, a so called W-state, which is superposed across multiple time bins. We do this by repeated Raman scattering of photons from a charged quantum dot in a pillar microcavity. We show this method can be scaled to larger dimensions with no reduction in coherence or single-photon character. We explain how to extend this work to enable the deterministic creation of arbitrary time-bin encoded qudits.
Cullinan, David B; Hondrogiannis, George; Henderson, Terry J
2008-04-15
Two-dimensional 1H-13C HSQC (heteronuclear single quantum correlation) and fast-HMQC (heteronuclear multiple quantum correlation) pulse sequences were implemented using a sensitivity-enhanced, cryogenic probehead for detecting compounds relevant to the Chemical Weapons Convention present in complex mixtures. The resulting methods demonstrated exceptional sensitivity for detecting the analytes at trace level concentrations. 1H-13C correlations of target analytes at chemical shift information could be derived quickly and simultaneously from the resulting spectra. The fast-HMQC pulse sequences generated magnitude mode spectra suitable for detailed analysis in approximately 4.5 h and can be used in experiments to efficiently screen a large number of samples. The HSQC pulse sequences, on the other hand, required roughly twice the data acquisition time to produce suitable spectra. These spectra, however, were phase-sensitive, contained considerably more resolution in both dimensions, and proved to be superior for detecting analyte 1H-13C correlations. Furthermore, a HSQC spectrum collected with a multiplicity-edited pulse sequence provided additional structural information valuable for identifying target analytes. The HSQC pulse sequences are ideal for collecting high-quality data sets with overnight acquisitions and logically follow the use of fast-HMQC pulse sequences to rapidly screen samples for potential target analytes. Use of the pulse sequences considerably improves the performance of NMR spectroscopy as a complimentary technique for the screening, identification, and validation of chemical warfare agents and other small-molecule analytes present in complex mixtures and environmental samples.
Le Gouët, Jean-Louis; Moiseev, Sergey
2012-06-01
Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The
Fabrication of GaAs concentric multiple quantum rings by droplet epitaxy
International Nuclear Information System (INIS)
Somaschini, C; Bietti, S; Sanguinetti, S; Koguchi, N; Fedorov, A; Abbarchi, M; Gurioli, M
2009-01-01
We present the fabrication of a novel quantum nanostructure, constituted by three concentric quantum rings by droplet epitaxy. Atomic Force Microscopy and photoluminescence characterization of these nanostructures is reported.
Quantum Logic with Composite Pulse Sequences on Sr^+
Shewmon, Ruth; Labaziewicz, Jaroslaw; Ge, Yufei; Wang, Shannon; Chuang, Isaac L.
2008-03-01
The optical 5S1/2->4D1/2 transition in Sr^+ is an attractive qubit because it can be addressed by diode lasers, which are relatively inexpensive and easy to operate. We characterize single-qubit rotations as well as a CNOT gate on a Sr^+ ion in a surface electrode Paul trap. To improve these operations, the frequency of the clock laser is stabilized to a high-finesse optical cavity. The resulting linewidth of the laser is approximately 300Hz. Composite pulse sequences, a technique adapted from NMR, have been shown to reduce the effects of systematic errors in a variety of quantum systems. We demonstrate several composite sequences that improve the fidelity of quantum logic operations on Sr^+.
5-Chlorouracil and 5-bromouracil acid-base equilibrium study in water and DMSO by NMR spectroscopy
Abdrakhimova, G. S.; Ovchinnikov, M. Yu; Lobov, A. N.; Spirikhin, L. V.; Khursan, S. L.; Ivanov, S. P.
2018-04-01
Mechanism of 5-chloro- and 5-bromouracil deprotonation in water and dimethyl sulfoxide (DMSO) has been studied by the 13C and 1H NMR spectroscopy. NMR spectra were interpreted using DFT quantum chemical calculations at the CSGT-PCM-TPSSTPSS/6-311+G(d, p) level of theory. It was found that 5-chloro- (5ClU) and 5-bromouracil (5BrU) are present as a mixture of two anionic forms where the deprotonation is realized at the first (N1) and the third (N3) positions of the pyrimidine ring. N1 form is major for water-alkaline [xAN1/xAN3 (5ClU) = 0.65/0.35 and xAN1/xAN3 (5BrU) = 0.72/0.28, x - molar fraction] and the only one for DMSO solution.
Czech Academy of Sciences Publication Activity Database
Paluch, P.; Pawlak, T.; Jeziorna, A.; Trébosc, J.; Hou, G.; Vega, A. J.; Amoureux, J. P.; Dračínský, Martin; Polenova, T.; Potrzebowski, M. J.
2015-01-01
Roč. 17, č. 43 (2015), s. 28789-28801 ISSN 1463-9076 R&D Projects: GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : solid-state NMR * angle spinning NMR * NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.449, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04475h
NMR studies of incommensurate quantum antiferromagnetic state of LiCuVO{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Smith, R. [NHMFL, Florida State University, 1800 E P.Dirac Dr., Tallahassee FL 32310 (United States); Reyes, A.P. [NHMFL, Florida State University, 1800 E P.Dirac Dr., Tallahassee FL 32310 (United States); Ashey, R. [NHMFL, Florida State University, 1800 E P.Dirac Dr., Tallahassee FL 32310 (United States); Caldwell, T. [NHMFL, Los Alamos, NM 87545 (United States); Prokofiev, A. [Goethe University, 60054 Frankfurt (Germany); Assmus, W. [Goethe University, 60054 Frankfurt (Germany); Teitel' baum, G. [E.K.Zavoiskii Institute for Technical Physics of the RAS, Sibirskii Trakt 10/7, Kazan 420029 (Russian Federation)]. E-mail: grteit@kfti.knc.ru
2006-05-01
Our {sup 51}V NMR measurements in the LiCuVO{sub 4} single crystal reveal that the classical quadrupole split signal transforms upon lowering temperature to the single line with the shape typical for the systems undergoing the phase transition to the incommensurate magnetic state. The angular dependence of such a lineshape together with the anomalies of the {sup 51}V nuclear spin relaxation rates make it possible to conclude that the low-temperature magnetic order corresponds to the antiferromagnetic state with the incommensurate modulation along the b-axis of the crystal.
Ligand-receptor Interactions by NMR Spectroscopy
Directory of Open Access Journals (Sweden)
Novak. P.
2008-04-01
Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.
Mathematics and quantum mechanics
International Nuclear Information System (INIS)
Santander, M.
2000-01-01
Several episodes in the relation between Mathematics and Quantum Mechanics are discussed; and the emphasis is put in the existence of multiple and sometimes unexpected connections between ideas originating in Mathematics and in Quantum Physics. The question of the unresasonable effectiveness of Mathematics in Physics is also presented in the same light. (Author) 3 refs
Quantum molecular dynamics of methyl rotors in peptide links
International Nuclear Information System (INIS)
Del-Mar, Jon
2002-01-01
A particles wavefunction extends beyond the classically accessible regions of the potential energy surface. Quantum mechanical tunnelling is the result of this partial delocalisation, which enables the surpassing of classically inaccessible potential barriers. A particles mass is an important aspect, reflecting the tunnelling probability; a consequence of this is that a proton is ideally suited to this behaviour. Symmetrical molecular rotors such as Ch 3 provide a clear example of quantum mechanical tunnelling, seen in their motional spectrum. The advantage of the methyl rotor is that it's found in a wide range of organic compounds, giving a wide range in hindering potentials. It is effectively a proton rotor, and is easily observed using techniques such as Nuclear Magnetic Resonance (NMR), and Inelastic Neutron Scattering (INS). Both NMR and INS techniques are sensitive to molecular motion, and as they measure the tunnel frequencies in different energy windows, are complementary. Of central importance to many biological processes and structures is the peptide unit, -CONH-. Of particular significance are the intermolecular networks that are often formed by the NHO hydrogen bonds, the peptide links. The molecules were chosen for the research in this thesis to form a tractable model for polypeptides and alpha-helix proteins. Methyl rotor tunnelling frequencies have been used, which are very sensitive to the potential energy surface, as a probe of the electronic and molecular structure associated with the peptide links. Quantum chemistry calculations were then utilized to connect experiments to theory to learn about the hydrogen bond. (author)
Two dimensional solid state NMR
International Nuclear Information System (INIS)
Kentgens, A.P.M.
1987-01-01
This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs
Ospina, D A; Mora-Ramos, M E; Duque, C A
2017-02-01
The properties of the electronic structure of a finite-barrier semiconductor multiple quantum well are investigated taking into account the effects of the application of a static electric field and hydrostatic pressure. With the information of the allowed quasi-stationary energy states, the coefficients of linear and nonlinear optical absorption and of the relative refractive index change associated to transitions between allowed subbands are calculated with the use of a two-level scheme for the density matrix equation of motion and the rotating wave approximation. It is noticed that the hydrostatic pressure enhances the amplitude of the nonlinear contribution to the optical response of the multiple quantum well, whilst the linear one becomes reduced. Besides, the calculated coefficients are blueshifted due to the increasing of the applied electric field, and shows systematically dependence upon the hydrostatic pressure. The comparison of these results with those related with the consideration of a stationary spectrum of states in the heterostructure-obtained by placing infinite confining barriers at a conveniently far distance-shows essential differences in the pressure-induced effects in the sense of resonant frequency shifting as well as in the variation of the amplitudes of the optical responses.
Quantum-Well Thermophotovoltaic Cells
Freudlich, Alex; Ignatiev, Alex
2009-01-01
Thermophotovoltaic cells containing multiple quantum wells have been invented as improved means of conversion of thermal to electrical energy. The semiconductor bandgaps of the quantum wells can be tailored to be narrower than those of prior thermophotovoltaic cells, thereby enabling the cells to convert energy from longer-wavelength photons that dominate the infrared-rich spectra of typical thermal sources with which these cells would be used. Moreover, in comparison with a conventional single-junction thermophotovoltaic cell, a cell containing multiple narrow-bandgap quantum wells according to the invention can convert energy from a wider range of wavelengths. Hence, the invention increases the achievable thermal-to-electrical energy-conversion efficiency. These thermophotovoltaic cells are expected to be especially useful for extracting electrical energy from combustion, waste-heat, and nuclear sources having temperatures in the approximate range from 1,000 to 1,500 C.
Femtosecond coherent control of absorption and free induction decay in a GaAs multiple quantum well
Yee, D S
2000-01-01
Excitonic polarizations are coherently excited using two phase-locked pulses. By probing the linear propagation of the pulses through a GaAs/AlGaAs multiple quantum well sample, we directly demonstrate the intriguing interaction between the coherent exciton polarizations and the controlling pulses. It is shown that the second pulse can be either strongly amplified by taking up energy gained from the destruction of the exciton polarization or drastically decreased by giving up all its energy to excitons. The temporal signatures of the transmitted pulse shapes agree well with model calculations.
Advanced NMR technology for bioscience and biotechnology
Energy Technology Data Exchange (ETDEWEB)
Hammel, P.C.; Hernandez, G.; Trewhella, J.; Unkefer, C.J. [Los Alamos National Lab., NM (US); Boumenthal, D.K. [Univ. of Utah, Salt Lake City, UT (US); Kennedy, M.A. [Pacific Northwest National Lab., Richland, WA (US); Moore, G.J. [Wayne State Univ., Detroit, MI (US)
1998-11-01
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). NMR plays critical roles in bioscience and biotechnology in both imaging and structure determination. NMR is limited, however, by the inherent low sensitivity of the NMR experiment and the demands for spectral resolution required to study biomolecules. The authors addressed both of these issues by working on the development of NMR force microscopy for molecular imaging, and high field NMR with isotope labeling to overcome limitations in the size of biomolecules that can be studied using NMR. A novel rf coil design for NMR force microscopy was developed that increases the limits of sensitivity in magnetic resonance detection for imaging, and the authors demonstrated sub-surface spatial imaging capabilities. The authors also made advances in the miniaturization of two critical NMR force microscope components. They completed high field NMR and isotope labeling studies of a muscle protein complex which is responsible for regulating muscle contraction and is too large for study using conventional NMR approaches.
International Nuclear Information System (INIS)
McCready, V.R.; Leach, M.O.; Sutton; Ell, P.
1986-01-01
The object of this book is to discuss and evaluate an area of Nuclear Magnetic Resonance which to date has been less emphasized than it might be, namely the use of NMR for functional studies. The book commences with a discussion of the areas in which the NMR techniques might be needed due to deficiencies in other techniques. The physics of NMR especially relating to functional measurement are then explained. Technical factors in producing functional images are discussed and the use of paramagnetic substances for carrying out flow studies are detailed. Particular attention is paid to specific studies in the various organs. The book ends with a survey of imaging in each organ and the relation of NMR images to other techniques such as ultrasound, nuclear medicine and X-rays
Nuclear-magnetic-resonance quantum calculations of the Jones polynomial
International Nuclear Information System (INIS)
Marx, Raimund; Spoerl, Andreas; Pomplun, Nikolas; Schulte-Herbrueggen, Thomas; Glaser, Steffen J.; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Myers, John M.
2010-01-01
The repertoire of problems theoretically solvable by a quantum computer recently expanded to include the approximate evaluation of knot invariants, specifically the Jones polynomial. The experimental implementation of this evaluation, however, involves many known experimental challenges. Here we present experimental results for a small-scale approximate evaluation of the Jones polynomial by nuclear magnetic resonance (NMR); in addition, we show how to escape from the limitations of NMR approaches that employ pseudopure states. Specifically, we use two spin-1/2 nuclei of natural abundance chloroform and apply a sequence of unitary transforms representing the trefoil knot, the figure-eight knot, and the Borromean rings. After measuring the nuclear spin state of the molecule in each case, we are able to estimate the value of the Jones polynomial for each of the knots.
Quantum Secure Group Communication.
Li, Zheng-Hong; Zubairy, M Suhail; Al-Amri, M
2018-03-01
We propose a quantum secure group communication protocol for the purpose of sharing the same message among multiple authorized users. Our protocol can remove the need for key management that is needed for the quantum network built on quantum key distribution. Comparing with the secure quantum network based on BB84, we show our protocol is more efficient and securer. Particularly, in the security analysis, we introduce a new way of attack, i.e., the counterfactual quantum attack, which can steal information by "invisible" photons. This invisible photon can reveal a single-photon detector in the photon path without triggering the detector. Moreover, the photon can identify phase operations applied to itself, thereby stealing information. To defeat this counterfactual quantum attack, we propose a quantum multi-user authorization system. It allows us to precisely control the communication time so that the attack can not be completed in time.
Block-free optical quantum Banyan network based on quantum state fusion and fission
International Nuclear Information System (INIS)
Zhu Chang-Hua; Meng Yan-Hong; Quan Dong-Xiao; Zhao Nan; Pei Chang-Xing
2014-01-01
Optical switch fabric plays an important role in building multiple-user optical quantum communication networks. Owing to its self-routing property and low complexity, a banyan network is widely used for building switch fabric. While, there is no efficient way to remove internal blocking in a banyan network in a classical way, quantum state fusion, by which the two-dimensional internal quantum states of two photons could be combined into a four-dimensional internal state of a single photon, makes it possible to solve this problem. In this paper, we convert the output mode of quantum state fusion from spatial-polarization mode into time-polarization mode. By combining modified quantum state fusion and quantum state fission with quantum Fredkin gate, we propose a practical scheme to build an optical quantum switch unit which is block free. The scheme can be extended to building more complex units, four of which are shown in this paper. (general)
Energy Technology Data Exchange (ETDEWEB)
Tonheim, C R; Selvig, E; Nicolas, S; Breivik, M; Haakenaasen, R [Norwegian Defence Research Establishment, PO Box 25, N-2027 Kjeller (Norway); Gunnaes, A E [Department of Physics, University of Oslo, Boks 1048 Blindern, N-0316 Oslo (Norway)], E-mail: celin.tonheim@ffi.no
2008-03-15
A study of the photoluminescence from a four-period Cd{sub x}Hg{sub 1-x}Te multiple quantum well structure at 11 K as a function of excitation density is presented. High-resolution X-ray diffraction and transmission electron microscopy revealed that the quantum well structure is of high quality. This was supported by the narrow photoluminescence peak originating in the ground state electron - heavy hole transition, with a full width at half maximum of only 7.4 meV for an excitation density of 1.3 W/cm{sup 2}. When the excitation density was increased from 1.3 to 23.4 W/cm{sup 2}, the peak position was shifted toward higher energy by 2.6 meV and the full width at half maximum increased from 7.4 to 10.9 meV.
International Nuclear Information System (INIS)
Kessel, Alexander R.; Yakovleva, Natalia M.
2002-01-01
Schemes of experimental realization of the main two-qubit processors for quantum computers and the Deutsch-Jozsa algorithm are derived in virtual spin representation. The results are applicable for every four quantum states allowing the required properties for quantum processor implementation if for qubit encoding, virtual spin representation is used. A four-dimensional Hilbert space of nuclear spin 3/2 is considered in detail for this aim
Magic Angle Spinning NMR Metabolomics
Energy Technology Data Exchange (ETDEWEB)
Zhi Hu, Jian
2016-01-01
Nuclear Magnetic Resonance (NMR) spectroscopy is a non-destructive, quantitative, reproducible, untargeted and unbiased method that requires no or minimal sample preparation, and is one of the leading analytical tools for metabonomics research [1-3]. The easy quantification and the no need of prior knowledge about compounds present in a sample associated with NMR are advantageous over other techniques [1,4]. 1H NMR is especially attractive because protons are present in virtually all metabolites and its NMR sensitivity is high, enabling the simultaneous identification and monitoring of a wide range of low molecular weight metabolites.
Infrared photoluminescence of high In-content InN/InGaN multiple-quantum-wells
Energy Technology Data Exchange (ETDEWEB)
Valdueza-Felip, Sirona; Naranjo, Fernando B.; Gonzalez-Herraez, Miguel [Electronics Department, University of Alcala, Alcala de Henares (Spain); Rigutti, Lorenzo; Julien, Francois H. [Institut d' Electronique Fondamentale, University of Paris Sud XI, UMR 8622 CNRS, Orsay (France); Lacroix, Bertrand; Ruterana, Pierre [Centre de Recherche sur les Ions les Materiaux et la Photonique (CIMAP), UMR 6252, CNRS, ENSICAEN, CEA, UCBN, Caen (France); Fernandez, Susana [Departamento de Energias Renovables, Energia Solar Fotovoltaica, CIEMAT, Madrid (Spain); Monroy, Eva [CEA Grenoble, INAC/SP2M, Grenoble (France)
2012-01-15
We report on the thermal evolution of the photoluminescence (PL) from high In-content InN/In{sub 0.9}Ga{sub 0.1}N multiple-quantum wells (MQWs) synthesized by plasma-assisted molecular-beam epitaxy on GaN-on-sapphire templates. The structural quality and the well/barrier thickness uniformity in the MQW structure are assessed by X-ray diffraction and transmission electron microscopy measurements. PL results are compared with the luminescence from a 1-{mu}m-thick InN reference sample. In both cases, the dominant low-temperature (5 K) PL emission peaks at {proportional_to}0.73 eV with a full width at half maximum of {proportional_to}86 meV. The InN layer displays an S-shape evolution of the emission peak energy with temperaure, explained in terms of carrier localization. A carrier localization energy of {proportional_to}12 meV is estimated for the InN layer, in good agreement with the expected carrier concentration. In the case of the MQW structure, an enhancement of the carrier localization associated to the piezoelectric field results in an improved thermal stability of the PL intensity, reaching an internal quantum efficiency of {proportional_to}16%. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Infrared photoluminescence of high In-content InN/InGaN multiple-quantum-wells
International Nuclear Information System (INIS)
Valdueza-Felip, Sirona; Naranjo, Fernando B.; Gonzalez-Herraez, Miguel; Rigutti, Lorenzo; Julien, Francois H.; Lacroix, Bertrand; Ruterana, Pierre; Fernandez, Susana; Monroy, Eva
2012-01-01
We report on the thermal evolution of the photoluminescence (PL) from high In-content InN/In 0.9 Ga 0.1 N multiple-quantum wells (MQWs) synthesized by plasma-assisted molecular-beam epitaxy on GaN-on-sapphire templates. The structural quality and the well/barrier thickness uniformity in the MQW structure are assessed by X-ray diffraction and transmission electron microscopy measurements. PL results are compared with the luminescence from a 1-μm-thick InN reference sample. In both cases, the dominant low-temperature (5 K) PL emission peaks at ∝0.73 eV with a full width at half maximum of ∝86 meV. The InN layer displays an S-shape evolution of the emission peak energy with temperature, explained in terms of carrier localization. A carrier localization energy of ∝12 meV is estimated for the InN layer, in good agreement with the expected carrier concentration. In the case of the MQW structure, an enhancement of the carrier localization associated to the piezoelectric field results in an improved thermal stability of the PL intensity, reaching an internal quantum efficiency of ∝16%. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Energy Technology Data Exchange (ETDEWEB)
Zhang, Feng; Ikeda, Masao, E-mail: mikeda2013@sinano.ac.cn; Liu, Jianping; Zhang, Shuming [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences (CAS), Suzhou 215123 (China); Key Lab of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences (CAS), Suzhou 215123 (China); Zhou, Kun; Yang, Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences (CAS), Suzhou 215123 (China); Key Lab of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences (CAS), Suzhou 215123 (China); Institute of Semiconductors (CAS), Beijing 100083 (China); Liu, Zongshun [Institute of Semiconductors (CAS), Beijing 100083 (China)
2015-07-21
Injection current dependences of electroluminescence transition energy in blue InGaN/GaN multiple quantum wells light emitting diodes (LEDs) with different quantum barrier thicknesses under pulsed current conditions have been analyzed taking into account the related effects including deformation caused by lattice strain, quantum confined Stark effects due to polarization field partly screened by carriers, band gap renormalization, Stokes-like shift due to compositional fluctuations which are supposed to be random alloy fluctuations in the sub-nanometer scale, band filling effect (Burstein-Moss shift), and quantum levels in finite triangular wells. The bandgap renormalization and band filling effect occurring at high concentrations oppose one another, however, the renormalization effect dominates in the concentration range studied, since the band filling effect arising from the filling in the tail states in the valence band of quantum wells is much smaller than the case in the bulk materials. In order to correlate the carrier densities with current densities, the nonradiative recombination rates were deduced experimentally by curve-fitting to the external quantum efficiencies. The transition energies in LEDs both with 15 nm quantum barriers and 5 nm quantum barriers, calculated using full strengths of theoretical macroscopic polarization given by Barnardini and Fiorentini [Phys. Status Solidi B 216, 391 (1999)] are in excellent accordance with experimental results. The LED with 5 nm barriers has been shown to exhibit a higher transition energy and a smaller blue shift than those of LED with 15 nm barriers, which is mainly caused by the smaller internal polarization field in the quantum wells.
Gee, Clifford T; Arntson, Keith E; Urick, Andrew K; Mishra, Neeraj K; Hawk, Laura M L; Wisniewski, Andrea J; Pomerantz, William C K
2016-08-01
NMR spectroscopy can be used to quantify the binding affinity between proteins and low-complexity molecules, termed 'fragments'; this versatile screening approach allows researchers to assess the druggability of new protein targets. Protein-observed (19)F-NMR (PrOF NMR) using (19)F-labeled amino acids generates relatively simple spectra that are able to provide dynamic structural information toward understanding protein folding and function. Changes in these spectra upon the addition of fragment molecules can be observed and quantified. This protocol describes the sequence-selective labeling of three proteins (the first bromodomains of Brd4 and BrdT, and the KIX domain of the CREB-binding protein) using commercially available fluorinated aromatic amino acids and fluorinated precursors as example applications of the method developed by our research group. Fragment-screening approaches are discussed, as well as Kd determination, ligand-efficiency calculations and druggability assessment, i.e., the ability to target these proteins using small-molecule ligands. Experiment times on the order of a few minutes and the simplicity of the NMR spectra obtained make this approach well-suited to the investigation of small- to medium-sized proteins, as well as the screening of multiple proteins in the same experiment.
DEFF Research Database (Denmark)
Sundekilde, Ulrik; Larsen, Lotte Bach; Bertram, Hanne Christine S.
2013-01-01
and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking...... compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining...
A quantum extended Kalman filter
International Nuclear Information System (INIS)
Emzir, Muhammad F; Woolley, Matthew J; Petersen, Ian R
2017-01-01
In quantum physics, a stochastic master equation (SME) estimates the state (density operator) of a quantum system in the Schrödinger picture based on a record of measurements made on the system. In the Heisenberg picture, the SME is a quantum filter. For a linear quantum system subject to linear measurements and Gaussian noise, the dynamics may be described by quantum stochastic differential equations (QSDEs), also known as quantum Langevin equations, and the quantum filter reduces to a so-called quantum Kalman filter. In this article, we introduce a quantum extended Kalman filter (quantum EKF), which applies a commutative approximation and a time-varying linearization to systems of nonlinear QSDEs. We will show that there are conditions under which a filter similar to a classical EKF can be implemented for quantum systems. The boundedness of estimation errors and the filtering problem with ‘state-dependent’ covariances for process and measurement noises are also discussed. We demonstrate the effectiveness of the quantum EKF by applying it to systems that involve multiple modes, nonlinear Hamiltonians, and simultaneous jump-diffusive measurements. (paper)
A quantum extended Kalman filter
Emzir, Muhammad F.; Woolley, Matthew J.; Petersen, Ian R.
2017-06-01
In quantum physics, a stochastic master equation (SME) estimates the state (density operator) of a quantum system in the Schrödinger picture based on a record of measurements made on the system. In the Heisenberg picture, the SME is a quantum filter. For a linear quantum system subject to linear measurements and Gaussian noise, the dynamics may be described by quantum stochastic differential equations (QSDEs), also known as quantum Langevin equations, and the quantum filter reduces to a so-called quantum Kalman filter. In this article, we introduce a quantum extended Kalman filter (quantum EKF), which applies a commutative approximation and a time-varying linearization to systems of nonlinear QSDEs. We will show that there are conditions under which a filter similar to a classical EKF can be implemented for quantum systems. The boundedness of estimation errors and the filtering problem with ‘state-dependent’ covariances for process and measurement noises are also discussed. We demonstrate the effectiveness of the quantum EKF by applying it to systems that involve multiple modes, nonlinear Hamiltonians, and simultaneous jump-diffusive measurements.
Anatomising proton NMR spectra with pure shift 2D J-spectroscopy: A cautionary tale
Kiraly, Peter; Foroozandeh, Mohammadali; Nilsson, Mathias; Morris, Gareth A.
2017-09-01
Analysis of proton NMR spectra has been a key tool in structure determination for over 60 years. A classic tool is 2D J-spectroscopy, but common problems are the difficulty of obtaining the absorption mode lineshapes needed for accurate results, and the need for a 45° shear of the final 2D spectrum. A novel 2D NMR method is reported here that allows straightforward determination of homonuclear couplings, using a modified version of the PSYCHE method to suppress couplings in the direct dimension. The method illustrates the need for care when combining pure shift data acquisition with multiple pulse methods.
Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange
International Nuclear Information System (INIS)
Helgstrand, Magnus; Haerd, Torleif; Allard, Peter
2000-01-01
The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants
Enhancement of coherent acoustic phonons in InGaN multiple quantum wells
Hafiz, Shopan D.; Zhang, Fan; Monavarian, Morteza; Avrutin, Vitaliy; Morkoç, Hadis; Özgür, Ümit
2015-03-01
Enhancement of coherent zone folded longitudinal acoustic phonon (ZFLAP) oscillations at terahertz frequencies was demonstrated in InGaN multiple quantum wells (MQWs) by using wavelength degenerate time resolved differential transmission spectroscopy. Screening of the piezoelectric field in InGaN MQWs by photogenerated carriers upon femtosecond pulse excitation gave rise to terahertz ZFLAPs, which were monitored at the Brillouin zone center in the transmission geometry. MQWs composed of 10 pairs InxGa1-xN wells and In0.03Ga0.97N barriers provided coherent phonon frequencies of 0.69-0.80 THz depending on the period of MQWs. Dependences of ZFLAP amplitude on excitation density and wavelength were also investigated. Possibility of achieving phonon cavity, incorporating a MQW placed between two AlN/GaN phonon mirrors designed to exhibit large acoustic gaps at the zone center, was also explored.
Ozarslan, Evren; Shemesh, Noam; Basser, Peter J
2009-03-14
Based on a description introduced by Robertson, Grebenkov recently introduced a powerful formalism to represent the diffusion-attenuated NMR signal for simple pore geometries such as slabs, cylinders, and spheres analytically. In this work, we extend this multiple correlation function formalism by allowing for possible variations in the direction of the magnetic field gradient waveform. This extension is necessary, for example, to incorporate the effects of imaging gradients in diffusion-weighted NMR imaging scans and in characterizing anisotropy at different length scales via double pulsed field gradient (PFG) experiments. In cylindrical and spherical pores, respectively, two- and three-dimensional vector operators are employed whose form is deduced from Grebenkov's results via elementary operator algebra for the case of cylinders and the Wigner-Eckart theorem for the case of spheres. The theory was validated by comparison with known findings and with experimental double-PFG data obtained from water-filled microcapillaries.
Özarslan, Evren; Shemesh, Noam; Basser, Peter J.
2009-03-01
Based on a description introduced by Robertson, Grebenkov recently introduced a powerful formalism to represent the diffusion-attenuated NMR signal for simple pore geometries such as slabs, cylinders, and spheres analytically. In this work, we extend this multiple correlation function formalism by allowing for possible variations in the direction of the magnetic field gradient waveform. This extension is necessary, for example, to incorporate the effects of imaging gradients in diffusion-weighted NMR imaging scans and in characterizing anisotropy at different length scales via double pulsed field gradient (PFG) experiments. In cylindrical and spherical pores, respectively, two- and three-dimensional vector operators are employed whose form is deduced from Grebenkov's results via elementary operator algebra for the case of cylinders and the Wigner-Eckart theorem for the case of spheres. The theory was validated by comparison with known findings and with experimental double-PFG data obtained from water-filled microcapillaries.
NMR imaging of cerebral infarction
International Nuclear Information System (INIS)
Takusagawa, Yoshihiko; Yamaoka, Naoki; Doi, Kazuaki; Okada, Keisei
1987-01-01
One hundred and five patients with cerebral infarction were studied by nuclear magnetic resonance (NMR) CT (resistive type of magnet with strength of 0.1 tesla) and X-ray CT. Pulse sequences used saturation recovery (Tr = 600 mSec), Inversion recovery (Tr = 500 mSec, Td = 300 mSec) and spin echo (Tr = 1500 mSec, Te = 40, 80, 120, 160 mSec). Fifteen cases were examined by NMR-CT within 24 hours from onset. Proton NMR imaging could not detect cerebral ischemia as early as 2 hours after onset, but except could detect the lesions in Se image the area of cerebral infarct 3 hours after onset. After 5 hours from onset image changes in SE were evident and corresponded to the area of cerebral infarct, but image changes in IR could not fully delineate the infarcted area. NMR images of 41 year-old woman with cerebral embolism by MCA trunck occlusion associated with mitral stenosis were presented, and NMR-CT was examined 10 hours, 9th and 43th days after episode of MCA occlusion. Sixty patents (64 times) with lacunar infarction were studied by NMR-CT and X-ray CT. The inversion recovery images were used mainly for detection of lesions and comparison with X-ray CT. In 160 lesions which were detected by NMR-CT or X-ray CT, could 156 lesions be detected by NMR-CT and 78 lesions by X-ray CT. Inversion recovery images were more useful for detection of lacunes than X-ray CT. Calculated T1 and T2 values prolonged with time course from onset. (author)
DEFF Research Database (Denmark)
Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2014-01-01
We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...
Zakoucka, Eva
2013-01-01
During my summer student programme I was working on sample optimization for a new β-NMR project at the ISOLDE facility. The β-NMR technique is well-established in solid-state physics and just recently it is being introduced for applications in biochemistry and life sciences. The β-NMR collaboration will be applying for beam time to the INTC committee in September for three nuclei: Cu, Zn and Mg. Sample optimization for Mg was already performed last year during the summer student programme. Therefore sample optimization for Cu and Zn had to be completed as well for the project proposal. My part in the project was to perform thorough literature research on techniques studying Cu and Zn complexes in native conditions, search for relevant binding candidates for Cu and Zn applicable for ß-NMR and eventually evaluate selected binding candidates using UV-VIS spectrometry.
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
Sayin, Koray; Karakaş, Duran
2018-04-01
Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 + G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications.
Microprocessorized NMR measurement
International Nuclear Information System (INIS)
Rijllart, A.
1984-01-01
An MC68000 CAMAC microprocessor system for fast and accurate NMR signal measurement will be presented. A stand-alone CAMAC microprocessor system (MC68000 STAC) with a special purpose interface sweeps a digital frequency synthesizer and digitizes the NMR signal with a 16-bit ADC of 17 μs conversion time. It averages the NMR signal data over many sweeps and then transfers it through CAMAC to a computer for calculation of the signal parameters. The computer has full software control over the timing and sweep settings of this signal averager, and thus allows optimization of noise suppression. Several of these processor systems can be installed in the same crate for parallel processing, and the flexibility of the STAC also allows easy adaptation to other applications such as transient recording or phase-sensitive detection. (orig.)
Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis
Directory of Open Access Journals (Sweden)
Qu Lijia
2009-03-01
Full Text Available Abstract Background Spectral processing and post-experimental data analysis are the major tasks in NMR-based metabonomics studies. While there are commercial and free licensed software tools available to assist these tasks, researchers usually have to use multiple software packages for their studies because software packages generally focus on specific tasks. It would be beneficial to have a highly integrated platform, in which these tasks can be completed within one package. Moreover, with open source architecture, newly proposed algorithms or methods for spectral processing and data analysis can be implemented much more easily and accessed freely by the public. Results In this paper, we report an open source software tool, Automics, which is specifically designed for NMR-based metabonomics studies. Automics is a highly integrated platform that provides functions covering almost all the stages of NMR-based metabonomics studies. Automics provides high throughput automatic modules with most recently proposed algorithms and powerful manual modules for 1D NMR spectral processing. In addition to spectral processing functions, powerful features for data organization, data pre-processing, and data analysis have been implemented. Nine statistical methods can be applied to analyses including: feature selection (Fisher's criterion, data reduction (PCA, LDA, ULDA, unsupervised clustering (K-Mean and supervised regression and classification (PLS/PLS-DA, KNN, SIMCA, SVM. Moreover, Automics has a user-friendly graphical interface for visualizing NMR spectra and data analysis results. The functional ability of Automics is demonstrated with an analysis of a type 2 diabetes metabolic profile. Conclusion Automics facilitates high throughput 1D NMR spectral processing and high dimensional data analysis for NMR-based metabonomics applications. Using Automics, users can complete spectral processing and data analysis within one software package in most cases
Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis.
Wang, Tao; Shao, Kang; Chu, Qinying; Ren, Yanfei; Mu, Yiming; Qu, Lijia; He, Jie; Jin, Changwen; Xia, Bin
2009-03-16
Spectral processing and post-experimental data analysis are the major tasks in NMR-based metabonomics studies. While there are commercial and free licensed software tools available to assist these tasks, researchers usually have to use multiple software packages for their studies because software packages generally focus on specific tasks. It would be beneficial to have a highly integrated platform, in which these tasks can be completed within one package. Moreover, with open source architecture, newly proposed algorithms or methods for spectral processing and data analysis can be implemented much more easily and accessed freely by the public. In this paper, we report an open source software tool, Automics, which is specifically designed for NMR-based metabonomics studies. Automics is a highly integrated platform that provides functions covering almost all the stages of NMR-based metabonomics studies. Automics provides high throughput automatic modules with most recently proposed algorithms and powerful manual modules for 1D NMR spectral processing. In addition to spectral processing functions, powerful features for data organization, data pre-processing, and data analysis have been implemented. Nine statistical methods can be applied to analyses including: feature selection (Fisher's criterion), data reduction (PCA, LDA, ULDA), unsupervised clustering (K-Mean) and supervised regression and classification (PLS/PLS-DA, KNN, SIMCA, SVM). Moreover, Automics has a user-friendly graphical interface for visualizing NMR spectra and data analysis results. The functional ability of Automics is demonstrated with an analysis of a type 2 diabetes metabolic profile. Automics facilitates high throughput 1D NMR spectral processing and high dimensional data analysis for NMR-based metabonomics applications. Using Automics, users can complete spectral processing and data analysis within one software package in most cases. Moreover, with its open source architecture, interested
Fourier transform n.m.r. spectroscopy
International Nuclear Information System (INIS)
Shaw, D.
1976-01-01
This book is orientated to techniques rather than applications. The basic theory of n.m.r. is dealt with in a unified approach to the Fourier theory. The middle section of the book concentrates on the practical aspects of Fourier n.m.r., both instrumental and experimental. The final chapters briefly cover general application of n.m.r., but concentrate strongly on those areas where Fourier n.m.r. can give information which is not available by conventional techniques
Exact synthesis of three-qubit quantum circuits from non-binary quantum gates
Yang, Guowu; Hung, William N. N.; Song, Xiaoyu; Perkowski, Marek A.
2010-04-01
Because of recent nano-technological advances, nano-structured systems have become highly ordered, making it quantum computing schemas possible. We propose an approach to optimally synthesise quantum circuits from non-permutative quantum gates such as controlled-square-root-of-not (i.e., controlled-V). Our approach reduces the synthesis problem to multiple-valued optimisation and uses group theory. We devise a novel technique that transforms the quantum logic synthesis problem from a multi-valued constrained optimisation problem to a permutable representation. The transformation enables us to use group theory to exploit the symmetric properties of the synthesis problem. Assuming a cost of one for each two-qubit gate, we found all reversible circuits with quantum costs of 4, 5, 6, etc., and give another algorithm to realise these reversible circuits with quantum gates. The approach can be used for both binary permutative deterministic circuits and probabilistic circuits such as controlled random-number generators and hidden Markov models.
Hexagonal ice in pure water and biological NMR samples
Energy Technology Data Exchange (ETDEWEB)
Bauer, Thomas; Gath, Julia; Hunkeler, Andreas; Ernst, Matthias, E-mail: maer@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland); Böckmann, Anja, E-mail: a.bockmann@ibcp.fr [UMR 5086 CNRS, Université de Lyon 1, Institut de Biologie et Chimie des Protéines (France); Meier, Beat H., E-mail: beme@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland)
2017-01-15
Ice, in addition to “liquid” water and protein, is an important component of protein samples for NMR spectroscopy at subfreezing temperatures but it has rarely been observed spectroscopically in this context. We characterize its spectroscopic behavior in the temperature range from 100 to 273 K, and find that it behaves like pure water ice. The interference of magic-angle spinning (MAS) as well as rf multiple-pulse sequences with Bjerrum-defect motion greatly influences the ice spectra.
Jiang, Chunyan; Jing, Liang; Huang, Xin; Liu, Mengmeng; Du, Chunhua; Liu, Ting; Pu, Xiong; Hu, Weiguo; Wang, Zhong Lin
2017-09-26
The piezo-phototronic effect is the tuning of piezoelectric polarization charges at the interface to largely enhance the efficiency of optoelectronic processes related to carrier separation or recombination. Here, we demonstrated the enhanced short-circuit current density and the conversion efficiency of InGaN/GaN multiple quantum well solar cells with an external stress applied on the device. The external-stress-induced piezoelectric charges generated at the interfaces of InGaN and GaN compensate the piezoelectric charges induced by lattice mismatch stress in the InGaN wells. The energy band realignment is calculated with a self-consistent numerical model to clarify the enhancement mechanism of optical-generated carriers. This research not only theoretically and experimentally proves the piezo-phototronic effect modulated the quantum photovoltaic device but also provides a great promise to maximize the use of solar energy in the current energy revolution.
An introduction to biological NMR spectroscopy
International Nuclear Information System (INIS)
Marion, Dominique
2013-01-01
NMR spectroscopy is a powerful tool for biologists interested in the structure, dynamics, and interactions of biological macromolecules. This review aims at presenting in an accessible manner the requirements and limitations of this technique. As an introduction, the history of NMR will highlight how the method evolved from physics to chemistry and finally to biology over several decades. We then introduce the NMR spectral parameters used in structural biology, namely the chemical shift, the J-coupling, nuclear Overhauser effects, and residual dipolar couplings. Resonance assignment, the required step for any further NMR study, bears a resemblance to jigsaw puzzle strategy. The NMR spectral parameters are then converted into angle and distances and used as input using restrained molecular dynamics to compute a bundle of structures. When interpreting a NMR-derived structure, the biologist has to judge its quality on the basis of the statistics provided. When the 3D structure is a priori known by other means, the molecular interaction with a partner can be mapped by NMR: information on the binding interface as well as on kinetic and thermodynamic constants can be gathered. NMR is suitable to monitor, over a wide range of frequencies, protein fluctuations that play a crucial role in their biological function. In the last section of this review, intrinsically disordered proteins, which have escaped the attention of classical structural biology, are discussed in the perspective of NMR, one of the rare available techniques able to describe structural ensembles. This Tutorial is part of the International Proteomics Tutorial Programme (IPTP 16 MCP). (authors)
International Nuclear Information System (INIS)
Raftery, M.D.
1991-11-01
Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping 129 Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the 131 Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen
Mathew, Renny; Turdean-Ionescu, Claudia; Yu, Yang; Stevensson, Baltzar; Izquierdo-Barba, Isabel; García, Ana; Arcos, Daniel; Vallet-Regí, María; Edén, Mattias
2017-06-22
When exposed to body fluids, mesoporous bioactive glasses (MBGs) of the CaO-SiO 2 -P 2 O 5 system develop a bone-bonding surface layer that initially consists of amorphous calcium phosphate (ACP), which transforms into hydroxy-carbonate apatite (HCA) with a very similar composition as bone/dentin mineral. Information from various 1 H-based solid-state nuclear magnetic resonance (NMR) experiments was combined to elucidate the evolution of the proton speciations both at the MBG surface and within each ACP/HCA constituent of the biomimetic phosphate layer formed when each of three MBGs with distinct Ca, Si, and P contents was immersed in a simulated body fluid (SBF) for variable periods between 15 min and 30 days. Directly excited magic-angle-spinning (MAS) 1 H NMR spectra mainly reflect the MBG component, whose surface is rich in water and silanol (SiOH) moieties. Double-quantum-single-quantum correlation 1 H NMR experimentation at fast MAS revealed their interatomic proximities. The comparatively minor H species of each ACP and HCA component were probed selectively by heteronuclear 1 H- 31 P NMR experimentation. The initially prevailing ACP phase comprises H 2 O and "nonapatitic" HPO 4 2- /PO 4 3- groups, whereas for prolonged MBG soaking over days, a well-progressed ACP → HCA transformation was evidenced by a dominating O 1 H resonance from HCA. We show that 1 H-detected 1 H → 31 P cross-polarization NMR is markedly more sensitive than utilizing powder X-ray diffraction or 31 P NMR for detecting the onset of HCA formation, notably so for P-bearing (M)BGs. In relation to the long-standing controversy as to whether bone mineral comprises ACP and/or forms via an ACP precursor, we discuss a recently accepted structural core-shell picture of both synthetic and biological HCA, highlighting the close relationship between the disordered surface layer and ACP.
Aptamer/quantum dot-based simultaneous electrochemical detection of multiple small molecules
Energy Technology Data Exchange (ETDEWEB)
Zhang Haixia [Key Laboratory on Luminescence and Real-Time Analysis, Ministry of Education, School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Jiang Bingying [School of Chemistry and Chemical Engineering, Chongqing University of Technology, Chongqing 400040 (China); Xiang Yun, E-mail: yunatswu@swu.edu.cn [Key Laboratory on Luminescence and Real-Time Analysis, Ministry of Education, School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Zhang Yuyong; Chai Yaqin [Key Laboratory on Luminescence and Real-Time Analysis, Ministry of Education, School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Yuan Ruo, E-mail: yuanruo@swu.edu.cn [Key Laboratory on Luminescence and Real-Time Analysis, Ministry of Education, School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China)
2011-03-04
A novel strategy for 'signal on' and sensitive one-spot simultaneous detection of multiple small molecular analytes based on electrochemically encoded barcode quantum dot (QD) tags is described. The target analytes, adenosine triphosphate (ATP) and cocaine, respectively, are sandwiched between the corresponding set of surface-immobilized primary binding aptamers and the secondary binding aptamer/QD bioconjugates. The captured QDs yield distinct electrochemical signatures after acid dissolution, whose position and size reflect the identity and level, respectively, of the corresponding target analytes. Due to the inherent amplification feature of the QD labels and the 'signal on' detection scheme, as well as the sensitive monitoring of the metal ions released upon acid dissolution of the QD labels, low detection limits of 30 nM and 50 nM were obtained for ATP and cocaine, respectively, in our assays. Our multi-analyte sensing system also shows high specificity to target analytes and promising applicability to complex sample matrix, which makes the proposed assay protocol an attractive route for screening of small molecules in clinical diagnosis.
International Nuclear Information System (INIS)
McCready, V.R.; Leach, M.; Ell, P.J.
1987-01-01
This volume is based on a series of lectures delivered at a one-day teaching symposium on functional and metabolic aspects of NMR measurements held at the Middlesex Hospital Medical School on 1st September 1985 as a part of the European Nuclear Medicine Society Congress. Currently the major emphasis in medical NMR in vivo is on its potential to image and display abnormalities in conventional radiological images, providing increased contrast between normal and abnormal tissue, improved definition of vasculature, and possibly an increased potential for differential diagnosis. Although these areas are undeniably of major importance, it is probable that NMR will continue to complement conventional measurement methods. The major potential benefits to be derived from in vivo NMR measurements are likely to arise from its use as an instrument for functional and metabolic studies in both clinical research and in the everyday management of patients. It is to this area that this volume is directed
Nuclear magnetic resonance. Advanced concepts and applications to quantum materials
International Nuclear Information System (INIS)
Kohlrautz, Jonas
2017-01-01
In this thesis, three separate topics were presented. These include the development of novel experimental NMR methods and data analysis, as well as their application to current topics of condensed matter research. The first part concerns NMR at the highest magnetic fields, i.e., in time-dependent pulsed high-field magnets. After a discussion of consequences for NMR, a method to acquire broad spectra was presented. Here, an intensity-correction for off-resonance effects was applied and the Fourier transform was modified to use time-dependent base functions. Subsequently, the method was tested with a Knight shift measurement of metallic aluminum using a second compound as a shift reference. It could be shown that signal averaging of a weak signal is possible, even across multiple field pulses. Thus, in principle, the signal-to-noise ratio can always be increased at the cost of measurement time, despite the inherently limited reproducibility of subsequent field high-field pulses. In another set of experiments, the feasibility of T 1 measurements was shown. Here, a weak radio frequency field was used to perform an adiabatic inversion of the spin system in the time-dependent field. Ensuing small-angle RF pulses monitored the relaxation process. Using a mathematical model, T 1 was then determined. Finally, this method was applied for the investigation of the spin-dimer antiferromagnet SrCu 2 (BO 3 ) 2 . Evidence for a field-induced change in the ground state of the material was found. This appears to be the first convincing observation of a field-induced phenomenon with pulsed field NMR. It proves that nuclear magnetic resonance spectroscopy at the highest fields is able to produce unique insights into quantum materials. The second part of the thesis concerns NMR investigations and analysis of cuprate high-temperature superconductors in conventional static field measurements. Results on HgBa 2 CuO 4+δ for underdoped, optimally doped, and overdoped materials revealed
Nuclear magnetic resonance. Advanced concepts and applications to quantum materials
Energy Technology Data Exchange (ETDEWEB)
Kohlrautz, Jonas
2017-05-22
In this thesis, three separate topics were presented. These include the development of novel experimental NMR methods and data analysis, as well as their application to current topics of condensed matter research. The first part concerns NMR at the highest magnetic fields, i.e., in time-dependent pulsed high-field magnets. After a discussion of consequences for NMR, a method to acquire broad spectra was presented. Here, an intensity-correction for off-resonance effects was applied and the Fourier transform was modified to use time-dependent base functions. Subsequently, the method was tested with a Knight shift measurement of metallic aluminum using a second compound as a shift reference. It could be shown that signal averaging of a weak signal is possible, even across multiple field pulses. Thus, in principle, the signal-to-noise ratio can always be increased at the cost of measurement time, despite the inherently limited reproducibility of subsequent field high-field pulses. In another set of experiments, the feasibility of T{sub 1} measurements was shown. Here, a weak radio frequency field was used to perform an adiabatic inversion of the spin system in the time-dependent field. Ensuing small-angle RF pulses monitored the relaxation process. Using a mathematical model, T{sub 1} was then determined. Finally, this method was applied for the investigation of the spin-dimer antiferromagnet SrCu{sub 2}(BO{sub 3}){sub 2}. Evidence for a field-induced change in the ground state of the material was found. This appears to be the first convincing observation of a field-induced phenomenon with pulsed field NMR. It proves that nuclear magnetic resonance spectroscopy at the highest fields is able to produce unique insights into quantum materials. The second part of the thesis concerns NMR investigations and analysis of cuprate high-temperature superconductors in conventional static field measurements. Results on HgBa{sub 2}CuO{sub 4+δ} for underdoped, optimally doped, and
Automated Pre-processing for NMR Assignments with Reduced Tedium
Energy Technology Data Exchange (ETDEWEB)
2004-05-11
An important rate-limiting step in the reasonance asignment process is accurate identification of resonance peaks in MNR spectra. NMR spectra are noisy. Hence, automatic peak-picking programs must navigate between the Scylla of reliable but incomplete picking, and the Charybdis of noisy but complete picking. Each of these extremes complicates the assignment process: incomplete peak-picking results in the loss of essential connectivities, while noisy picking conceals the true connectivities under a combinatiorial explosion of false positives. Intermediate processing can simplify the assignment process by preferentially removing false peaks from noisy peak lists. This is accomplished by requiring consensus between multiple NMR experiments, exploiting a priori information about NMR spectra, and drawing on empirical statistical distributions of chemical shift extracted from the BioMagResBank. Experienced NMR practitioners currently apply many of these techniques "by hand", which is tedious, and may appear arbitrary to the novice. To increase efficiency, we have created a systematic and automated approach to this process, known as APART. Automated pre-processing has three main advantages: reduced tedium, standardization, and pedagogy. In the hands of experienced spectroscopists, the main advantage is reduced tedium (a rapid increase in the ratio of true peaks to false peaks with minimal effort). When a project is passed from hand to hand, the main advantage is standardization. APART automatically documents the peak filtering process by archiving its original recommendations, the accompanying justifications, and whether a user accepted or overrode a given filtering recommendation. In the hands of a novice, this tool can reduce the stumbling block of learning to differentiate between real peaks and noise, by providing real-time examples of how such decisions are made.
Sisodia, Mitali; Shukla, Abhishek; Pathak, Anirban
2017-12-01
A scheme for distributed quantum measurement that allows nondestructive or indirect Bell measurement was proposed by Gupta et al [1]. In the present work, Gupta et al.'s scheme is experimentally realized using the five-qubit super-conductivity-based quantum computer, which has been recently placed in cloud by IBM Corporation. The experiment confirmed that the Bell state can be constructed and measured in a nondestructive manner with a reasonably high fidelity. A comparison of the outcomes of this study and the results obtained earlier in an NMR-based experiment (Samal et al. (2010) [10]) has also been performed. The study indicates that to make a scalable SQUID-based quantum computer, errors introduced by the gates (in the present technology) have to be reduced considerably.
Barrier potential design criteria in multiple-quantum-well-based solar-cell structures
Mohaidat, Jihad M.; Shum, Kai; Wang, W. B.; Alfano, R. R.
1994-01-01
The barrier potential design criteria in multiple-quantum-well (MQW)-based solar-cell structures is reported for the purpose of achieving maximum efficiency. The time-dependent short-circuit current density at the collector side of various MQW solar-cell structures under resonant condition was numerically calculated using the time-dependent Schroedinger equation. The energy efficiency of solar cells based on the InAs/Ga(y)In(1-y)As and GaAs/Al(x)Ga(1-x)As MQW structues were compared when carriers are excited at a particular solar-energy band. Using InAs/Ga(y)In(1-y)As MQW structures it is found that a maximum energy efficiency can be achieved if the structure is designed with barrier potential of about 450 meV. The efficiency is found to decline linearly as the barrier potential increases for GaAs/Al(x)Ga(1-x)As MQW-structure-based solar cells.
Chiral diamine-silver(I)-alkene complexes: a quantum chemical and NMR study
DEFF Research Database (Denmark)
Kieken, Elsa; Wiest, Olaf; Helquist, Paul
2005-01-01
explored by DFT methods. By successive substitution of the computational model complexes, it has been possible to elucidate the role of each amine substituent in achieving successful discrimination of alkenes. The conformational space has been fully explored using small model systems, allowing an unbiased......The ability of chiral diamine silver complexes to bind chiral and prochiral alkenes has been analyzed in detail. The stereoselectivity in binding of alkenes to a chiral ethanediamine silver complex has been investigated by NMR. The low-energy conformations of several small model complexes have been...... calculation of stereoselectivities that match well the experimental results. For a chiral allylic alcohol substrate, the correct stereoselectivity was obtained only when the structures were optimized with a continuum representation of the solvent. The discrepancy between gas phase and solution data is found...
Continuous quantum measurement and the quantum to classical transition
International Nuclear Information System (INIS)
Bhattacharya, Tanmoy; Habib, Salman; Jacobs, Kurt
2003-01-01
While ultimately they are described by quantum mechanics, macroscopic mechanical systems are nevertheless observed to follow the trajectories predicted by classical mechanics. Hence, in the regime defining macroscopic physics, the trajectories of the correct classical motion must emerge from quantum mechanics, a process referred to as the quantum to classical transition. Extending previous work [Bhattacharya, Habib, and Jacobs, Phys. Rev. Lett. 85, 4852 (2000)], here we elucidate this transition in some detail, showing that once the measurement processes that affect all macroscopic systems are taken into account, quantum mechanics indeed predicts the emergence of classical motion. We derive inequalities that describe the parameter regime in which classical motion is obtained, and provide numerical examples. We also demonstrate two further important properties of the classical limit: first, that multiple observers all agree on the motion of an object, and second, that classical statistical inference may be used to correctly track the classical motion
NMR in structure-based drug design.
Carneiro, Marta G; Ab, Eiso; Theisgen, Stephan; Siegal, Gregg
2017-11-08
NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.
Quantum A∞-structures for open-closed topological strings
International Nuclear Information System (INIS)
Herbst, M.
2006-02-01
We study factorizations of topological string amplitudes on higher genus Riemann surfaces with multiple boundary components and find quantum A ∞ -relations, which are the higher genus analog of the (classical) A ∞ -relations on the disk. For topological strings with c=3 the quantum A ∞ -relations are trivially satisfied on a single D-brane, whereas in a multiple D-brane configuration they may be used to compute open higher genus amplitudes recursively from disk amplitudes. This can be helpful in open Gromov-Witten theory in order to determine open string higher genus instanton corrections. Finally, we find that the quantum A ∞ -structure cannot quite be recast into a quantum master equation on the open string moduli space. (orig.)
Qin, Zhongzhong; Cao, Leiming; Jing, Jietai
2015-05-01
Quantum correlations and entanglement shared among multiple modes are fundamental ingredients of most continuous-variable quantum technologies. Recently, a method used to generate multiple quantum correlated beams using cascaded four-wave mixing (FWM) processes was theoretically proposed and experimentally realized by our group [Z. Qin et al., Phys. Rev. Lett. 113, 023602 (2014)]. Our study of triple-beam quantum correlation paves the way to showing the tripartite entanglement in our system. Our system also promises to find applications in quantum information and precision measurement such as the controlled quantum communications, the generation of multiple quantum correlated images, and the realization of a multiport nonlinear interferometer. For its applications, the degree of quantum correlation is a crucial figure of merit. In this letter, we experimentally study how various parameters, such as the cell temperatures, one-photon, and two-photon detunings, influence the degree of quantum correlation between the triple beams generated from the cascaded two-FWM configuration.
NMR spectroscopy using liquid crystal solvents
Emsley, JW
2013-01-01
NMR Spectroscopy using Liquid Crystal Solvents covers the importance of using a liquid crystal solvent in NMR to derive nuclear dipolar spin-spin coupling constants. This book is composed of ten chapters, and begins with a brief description of the features and benefits of liquid crystal in NMR spectroscopic analysis. The succeeding chapters deal with the mode of operation of nuclear spin Hamiltonian for partially oriented molecules and the analysis of NMR spectra of partially oriented molecules, as well as the determination of rigid molecule structure. These topics are followed by discussions
NMR studies of isotopically labeled RNA
Energy Technology Data Exchange (ETDEWEB)
Pardi, A. [Univ. of Colorado, Boulder, CO (United States)
1994-12-01
In summary, the ability to generate NMR quantities of {sup 15}N and {sup 13}C-labeled RNAs has led to the development of heteronuclear multi-dimensional NMR techniques for simplifying the resonance assignment and structure determination of RNAs. These methods for synthesizing isotopically labeled RNAs are only several years old, and thus there are still relatively few applications of heteronuclear multi-dimensional NMR techniques to RNA. However, given the critical role that RNAs play in cellular function, one can expect to see an increasing number of NMR structural studies of biologically active RNAs.
Indian Academy of Sciences (India)
Nonresonant third harmonic generation in thallium vapour 221. Nuclear magnetic resonance. Flip angle dependence in two-dimensional multiple quantum coherence NMR spectroscopy. 547. Nuclear quadrupole resonance. Temperature dependence of 79Br NQR frequency in cadmium, strontium, barium, zinc, magnesium.
NMR relaxation rate in quasi one-dimensional antiferromagnets
Capponi, Sylvain; Dupont, Maxime; Laflorencie, Nicolas; Sengupta, Pinaki; Shao, Hui; Sandvik, Anders W.
We compare results of different numerical approaches to compute the NMR relaxation rate 1 /T1 in quasi one-dimensional (1d) antiferromagnets. In the purely 1d regime, recent numerical simulations using DMRG have provided the full crossover behavior from classical regime at high temperature to universal Tomonaga-Luttinger liquid at low-energy (in the gapless case) or activated behavior (in the gapped case). For quasi 1d models, we can use mean-field approaches to reduce the problem to a 1d one that can be studied using DMRG. But in some cases, we can also simulate the full microscopic model using quantum Monte-Carlo techniques. This allows to compute dynamical correlations in imaginary time and we will discuss recent advances to perform stochastic analytic continuation to get real frequency spectra. Finally, we connect our results to experiments on various quasi 1d materials.
1H-NMR, 1H-NMR T2-edited, and 2D-NMR in bipolar disorder metabolic profiling.
Sethi, Sumit; Pedrini, Mariana; Rizzo, Lucas B; Zeni-Graiff, Maiara; Mas, Caroline Dal; Cassinelli, Ana Cláudia; Noto, Mariane N; Asevedo, Elson; Cordeiro, Quirino; Pontes, João G M; Brasil, Antonio J M; Lacerda, Acioly; Hayashi, Mirian A F; Poppi, Ronei; Tasic, Ljubica; Brietzke, Elisa
2017-12-01
The objective of this study was to identify molecular alterations in the human blood serum related to bipolar disorder, using nuclear magnetic resonance (NMR) spectroscopy and chemometrics. Metabolomic profiling, employing 1 H-NMR, 1 H-NMR T 2 -edited, and 2D-NMR spectroscopy and chemometrics of human blood serum samples from patients with bipolar disorder (n = 26) compared with healthy volunteers (n = 50) was performed. The investigated groups presented distinct metabolic profiles, in which the main differential metabolites found in the serum sample of bipolar disorder patients compared with those from controls were lipids, lipid metabolism-related molecules (choline, myo-inositol), and some amino acids (N-acetyl-L-phenyl alanine, N-acetyl-L-aspartyl-L-glutamic acid, L-glutamine). In addition, amygdalin, α-ketoglutaric acid, and lipoamide, among other compounds, were also present or were significantly altered in the serum of bipolar disorder patients. The data presented herein suggest that some of these metabolites differentially distributed between the groups studied may be directly related to the bipolar disorder pathophysiology. The strategy employed here showed significant potential for exploring pathophysiological features and molecular pathways involved in bipolar disorder. Thus, our findings may contribute to pave the way for future studies aiming at identifying important potential biomarkers for bipolar disorder diagnosis or progression follow-up.
Local quantum control of Heisenberg spin chains
International Nuclear Information System (INIS)
Heule, Rahel; Bruder, C.; Stojanovic, Vladimir M.; Burgarth, Daniel
2010-01-01
Motivated by some recent results of quantum control theory, we discuss the feasibility of local operator control in arrays of interacting qubits modeled as isotropic Heisenberg spin chains. Acting on one of the end spins, we aim at finding piecewise-constant control pulses that lead to optimal fidelities for a chosen set of quantum gates. We analyze the robustness of the obtained results for the gate fidelities to random errors in the control fields, finding that with faster switching between piecewise-constant controls the system is less susceptible to these errors. The observed behavior falls into a generic class of physical phenomena that are related to a competition between resonance- and relaxation-type behavior, exemplified by motional narrowing in NMR experiments. Finally, we discuss how the obtained optimal gate fidelities are altered when the corresponding rapidly varying piecewise-constant control fields are smoothened through spectral filtering.
Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan
2016-06-15
In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.
Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study.
Karjalainen, Jouni; Vaara, Juha; Straka, Michal; Lantto, Perttu
2015-03-21
Applications of liquid crystals (LCs), such as smart windows and the ubiquitous display devices, are based on controlling the orientational and translational order in a small volume of LC medium. Hence, understanding the effects of confinement to the liquid crystal phase behaviour is essential. The NMR shielding of (129)Xe atoms dissolved in LCs constitutes a very sensitive probe to the details of LC environment. Linking the experimental results to microscopic phenomena calls for molecular simulations. In this work, the NMR shielding of atomic (129)Xe dissolved in a uniaxial thermotropic LC confined to nanosized cylindrical cavities is computed from coarse-grained (CG) isobaric Monte Carlo (MC) simulations with a quantum-chemically (QC) pre-parameterised pairwise-additive model for the Xe nuclear shielding tensor. We report the results for the (129)Xe nuclear shielding and its connection to the structure and order of the LC appropriate to two different cavity sizes, as well as a comparison to the results of bulk (non-confined) simulations. We find that the confinement changes the LC phase structure dramatically and gives rise to the coexistence of varying degrees of LC order, which is reflected in the Xe shielding. Furthermore, we qualitatively reproduce the behaviour of the mean (129)Xe chemical shift with respect to temperature for atomic Xe dissolved in LC confined to controlled-pore glass materials. In the small-radius cavity the nematic - paranematic phase transition is revealed only by the anisotropic component of the (129)Xe nuclear shielding. In the larger cavity, the nematic - paranematic - isotropic transition is clearly seen in the Xe shielding. The simulated (129)Xe NMR shielding is insensitive to the smectic-A - nematic transition, since in the smectic-A phase, the Xe atoms largely occupy the imperfect layer structure near the cavity walls. The direct contribution of the cavity wall to (129)Xe nuclear shielding is dependent on the cavity size but
Quantum Stratonovich calculus and the quantum Wong-Zakai theorem
International Nuclear Information System (INIS)
Gough, John
2006-01-01
We extend the Ito(bar sign)-to-Stratonovich analysis or quantum stochastic differential equations, introduced by Gardiner and Collett for emission (creation), absorption (annihilation) processes, to include scattering (conservation) processes. Working within the framework of quantum stochastic calculus, we define Stratonovich calculus as an algebraic modification of the Ito(bar sign) one and give conditions for the existence of Stratonovich time-ordered exponentials. We show that conversion formula for the coefficients has a striking resemblance to Green's function formulas from standard perturbation theory. We show that the calculus conveniently describes the Markov limit of regular open quantum dynamical systems in much the same way as in the Wong-Zakai approximation theorems of classical stochastic analysis. We extend previous limit results to multiple-dimensions with a proof that makes use of diagrammatic conventions
High resolution NMR theory and chemical applications
Becker, Edwin D
1999-01-01
High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...
High resolution NMR spectroscopy of synthetic polymers in bulk
International Nuclear Information System (INIS)
Komorski, R.A.
1986-01-01
The contents of this book are: Overview of high-resolution NMR of solid polymers; High-resolution NMR of glassy amorphous polymers; Carbon-13 solid-state NMR of semicrystalline polymers; Conformational analysis of polymers of solid-state NMR; High-resolution NMR studies of oriented polymers; High-resolution solid-state NMR of protons in polymers; and Deuterium NMR of solid polymers. This work brings together the various approaches for high-resolution NMR studies of bulk polymers into one volume. Heavy emphasis is, of course, given to 13C NMR studies both above and below Tg. Standard high-power pulse and wide-line techniques are not covered
Ashbrook, Sharon E; Wimperis, Stephen
2009-11-21
Spin-locking of spin I=3/2 and I=5/2 nuclei in the presence of small resonance offset and second-order quadrupolar interactions has been investigated using both exact and approximate theoretical and experimental nuclear magnetic resonance (NMR) approaches. In the presence of second-order quadrupolar interactions, we show that the initial rapid dephasing that arises from the noncommutation of the state prepared by the first pulse and the spin-locking Hamiltonian gives rise to tensor components of the spin density matrix that are antisymmetric with respect to inversion, in addition to those symmetric with respect to inversion that are found when only a first-order quadrupolar interaction is considered. We also find that spin-locking of multiple-quantum coherence in a static solid is much more sensitive to resonance offset than that of single-quantum coherence and show that good spin-locking of multiple-quantum coherence can still be achieved if the resonance offset matches the second-order shift of the multiple-quantum coherence in the appropriate reference frame. Under magic angle spinning (MAS) conditions, and in the "adiabatic" limit, we demonstrate that rotor-driven interconversion of central-transition single- and three-quantum coherences for a spin I=3/2 nucleus can be best achieved by performing the spin-locking on resonance with the three-quantum coherence in the three-quantum frame. Finally, in the "sudden" MAS limit, we show that spin I=3/2 spin-locking behavior is generally similar to that found in static solids, except when the central-transition nutation rate matches a multiple of the MAS rate and a variety of rotary resonance phenomena are observed depending on the internal spin interactions present. This investigation should aid in the application of spin-locking techniques to multiple-quantum NMR of quadrupolar nuclei and of cross-polarization and homonuclear dipolar recoupling experiments to quadrupolar nuclei such as (7)Li, (11)B, (17)O, (23)Na, and
Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir
2015-01-01
Theory of nuclear spin-lattice relaxation in methyl groups in solids has been a recurring problem in nuclear magnetic resonance (NMR) spectroscopy. The current view is that, except for extreme cases of low torsional barriers where special quantum
International symposium on NMR spectroscopy
International Nuclear Information System (INIS)
The publication consists of 32 papers and presentations from the field of NMR spectroscopy applications submitted to the International Symposium on NMR Spectroscopy held at Smolenice between 29 Sep and 3 Oct, 1980. (B.S.)
Ji, Minbiao
2009-03-11
We have spectrally resolved the intraband transient absorption of photogenerated excitons to quantify the exciton population dynamics in colloidal PbSe quantum dots (QDs). These measurements demonstrate that the spectral distribution, as well as the amplitude, of the transient spectrum depends on the number of excitons excited in a QD. To accurately quantify the average number of excitons per QD, the transient spectrum must be spectrally integrated. With spectral integration, we observe efficient multiple exciton generation In colloidal PbSe QDs. © 2009 American Chemical Society.
Ji, Minbiao; Park, Sungnam; Connor, Stephen T.; Mokari, Taleb; Cui, Yi; Gaffney, Kelly J.
2009-01-01
We have spectrally resolved the intraband transient absorption of photogenerated excitons to quantify the exciton population dynamics in colloidal PbSe quantum dots (QDs). These measurements demonstrate that the spectral distribution, as well as the amplitude, of the transient spectrum depends on the number of excitons excited in a QD. To accurately quantify the average number of excitons per QD, the transient spectrum must be spectrally integrated. With spectral integration, we observe efficient multiple exciton generation In colloidal PbSe QDs. © 2009 American Chemical Society.
High-fidelity quantum gates on quantum-dot-confined electron spins in low-Q optical microcavities
Li, Tao; Gao, Jian-Cun; Deng, Fu-Guo; Long, Gui-Lu
2018-04-01
We propose some high-fidelity quantum circuits for quantum computing on electron spins of quantum dots (QD) embedded in low-Q optical microcavities, including the two-qubit controlled-NOT gate and the multiple-target-qubit controlled-NOT gate. The fidelities of both quantum gates can, in principle, be robust to imperfections involved in a practical input-output process of a single photon by converting the infidelity into a heralded error. Furthermore, the influence of two different decay channels is detailed. By decreasing the quality factor of the present microcavity, we can largely increase the efficiencies of these quantum gates while their high fidelities remain unaffected. This proposal also has another advantage regarding its experimental feasibility, in that both quantum gates can work faithfully even when the QD-cavity systems are non-identical, which is of particular importance in current semiconductor QD technology.
Electronic and optical properties of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems
Amini, M.; Soleimani, M.; Ehsani, M. H.
2017-12-01
We numerically investigated the optical rectification coefficients (ORCs), transmission coefficient, energy levels and corresponding eigen-functions of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems (FO-MQWs) in the presence of an external electric field. In our calculations, two different methods, including transfer matrix and finite-difference have been used. It has been illustrated that with three types of the FO-MQWs, presented here, localization of the wave-function in any position of the structure is possible. Therefore, managing the electron distribution within the system is easier now. Finally, using the presented structures we could tune the position and amplitude of the ORCs.
Oriented solid-state NMR spectrosocpy
DEFF Research Database (Denmark)
Bertelsen, Kresten
This thesis is concerned with driving forward oriented solid-state NMR spectroscopy as a viable technique for studying peptides in membrane bilayers. I will show that structural heterogeneity is an intrinsic part of the peptide/lipid system and that NMR can be used to characterize static...... and dynamic structural features of the peptides and its local surroundings. In fact one need to take into account the dynamical features of the system in order to correctly predict the structure from oriented solid-state NMR spectra. ...
The Misapplication of Probability Theory in Quantum Mechanics
Racicot, Ronald
2014-03-01
This article is a revision of two papers submitted to the APS in the past two and a half years. In these papers, arguments and proofs are summarized for the following: (1) The wrong conclusion by EPR that Quantum Mechanics is incomplete, perhaps requiring the addition of ``hidden variables'' for completion. Theorems that assume such ``hidden variables,'' such as Bell's theorem, are also wrong. (2) Quantum entanglement is not a realizable physical phenomenon and is based entirely on assuming a probability superposition model for quantum spin. Such a model directly violates conservation of angular momentum. (3) Simultaneous multiple-paths followed by a quantum particle traveling through space also cannot possibly exist. Besides violating Noether's theorem, the multiple-paths theory is based solely on probability calculations. Probability calculations by themselves cannot possibly represent simultaneous physically real events. None of the reviews of the submitted papers actually refuted the arguments and evidence that was presented. These analyses should therefore be carefully evaluated since the conclusions reached have such important impact in quantum mechanics and quantum information theory.
Classical system boundaries cannot be determined within quantum Darwinism
Fields, Chris
Multiple observers who interact with environmental encodings of the states of a macroscopic quantum system S as required by quantum Darwinism cannot demonstrate that they are jointly observing S without a joint a priori assumption of a classical boundary separating S from its environment E. Quantum Darwinism cannot, therefore, be regarded as providing a purely quantum-mechanical explanation of the "emergence" of classicality.
DEFF Research Database (Denmark)
Eriksen, Janus J.; Olsen, Jógvan Magnus H.; Aidas, Kestutis
2011-01-01
to the results stemming from the conformations extracted from the MM conformational search in terms of replicating an experimental reference as well as in achieving the correct sequence of the NMR relative chemical shifts of L-tryptophan in aqueous solution. We find this to be due to missing conformations......In this study, we have applied two different spanning protocols for obtaining the molecular conformations of L-tryptophan in aqueous solution, namely a molecular dynamics simulation and a molecular mechanics conformational search with subsequent geometry re-optimization of the stable conformers...... using a quantum mechanically based method. These spanning protocols represent standard ways of obtaining a set of conformations on which NMR calculations may be performed. The results stemming from the solute–solvent configurations extracted from the MD simulation at 300 K are found to be inferior...
Continuous Flow 1H and 13C NMR Spectroscopy in Microfluidic Stripline NMR Chips
Oosthoek-de Vries, Anna Jo; Bart, Jacob; Tiggelaar, Roald M.; Janssen, Johannes W.G.; van Bentum, Jan (P.J.M.); Gardeniers, Han J.G.E.; Kentgens, Arno P.M.
2017-01-01
Microfluidic stripline NMR technology not only allows for NMR experiments to be performed on small sample volumes in the submicroliter range, but also experiments can easily be performed in continuous flow because of the stripline's favorable geometry. In this study we demonstrate the possibility of
International Nuclear Information System (INIS)
Ohta, Tetsuya; Nakai, Yusuke; Ihara, Yoshihiko; Ishida, Kenji; Deguchi, Kazuhiko; Sato, Noriaki K.; Satoh, Isamu
2008-01-01
Co nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) studies were carried out for the recently discovered UCoGe, in which the ferromagnetic and superconducting (SC) transitions are reported to occur at T Curie - 3 K and T S - 0.8 K, in order to investigate the coexistence of ferromagnetism and superconductivity as well as the normal-state and SC properties from a microscopic point of view. From the nuclear spin-lattice relaxation rate 1/T 1 and Knight-shift measurements, we confirm that ferromagnetic fluctuations that possess a quantum critical character are present above T Curie and also the occurrence of a ferromagnetic transition at 2.5 K in our polycrystalline sample. The magnetic fluctuations in the normal state show that UCoGe is an itinerant ferromagnet similar to ZrZn 2 and YCo 2 . The onset SC transition is identified at T S - 0.7 K, below which 1/T 1 arising from 30% of the volume fraction starts to decrease due to the opening of the SC gap. This component of 1/T 1 , which follows a T 3 dependence in the temperature range 0.3-0.1 K, coexists with the magnetic components of 1/T 1 showing a √T dependence below T S . From the NQR measurements in the SC state, we suggest that the self-induced vortex state is realized in UCoGe. (author)
International Nuclear Information System (INIS)
Wang, Yongjin; Zhu, Guixia; Gao, Xumin; Yang, Yongchao; Yuan, Jialei; Shi, Zheng; Zhu, Hongbo; Cai, Wei
2016-01-01
We propose, fabricate, and characterize the on-chip integration of suspended p-n junction InGaN/GaN multiple quantum wells (MQWs) device and multiple waveguides on the same GaN-on-silicon platform. The integrated devices are fabricated via a wafer-level process and exhibit selectable functionalities for diverse applications. As the suspended p-n junction InGaN/GaN MQWs device operates under a light emitting diode (LED) mode, part of the light emission is confined and guided by the suspended waveguides. The in-plane propagation along the suspended waveguides is measured by a micro-transmittance setup. The on-chip data transmission is demonstrated for the proof-of-concept photonic integration. As the suspended p-n junction InGaN/GaN MQWs device operates under photodiode mode, the light is illuminated on the suspended waveguides with the aid of the micro-transmittance setup and, thus, coupled into the suspended waveguides. The guided light is finally sensed by the photodiode, and the induced photocurrent trace shows a distinct on/off switching performance. These experimental results indicate that the on-chip photonic integration is promising for the development of sophisticated integrated photonic circuits in the visible wavelength region.
Thick-shell nanocrystal quantum dots
Hollingsworth, Jennifer A [Los Alamos, NM; Chen, Yongfen [Eugene, OR; Klimov, Victor I [Los Alamos, NM; Htoon, Han [Los Alamos, NM; Vela, Javier [Los Alamos, NM
2011-05-03
Colloidal nanocrystal quantum dots comprising an inner core having an average diameter of at least 1.5 nm and an outer shell, where said outer shell comprises multiple monolayers, wherein at least 30% of the quantum dots have an on-time fraction of 0.80 or greater under continuous excitation conditions for a period of time of at least 10 minutes.
Steering of quantum waves: Demonstration of Y-junction transistors using InAs quantum wires
Jones, Gregory M.; Qin, Jie; Yang, Chia-Hung; Yang, Ming-Jey
2005-06-01
In this paper we demonstrate using an InAs quantum wire Y-branch switch that the electron wave can be switched to exit from the two drains by a lateral gate bias. The gating modifies the electron wave functions as well as their interference pattern, causing the anti-correlated, oscillatory transconductances. Our result suggests a new transistor function in a multiple-lead ballistic quantum wire system.
Modeling techniques for quantum cascade lasers
Energy Technology Data Exchange (ETDEWEB)
Jirauschek, Christian [Institute for Nanoelectronics, Technische Universität München, D-80333 Munich (Germany); Kubis, Tillmann [Network for Computational Nanotechnology, Purdue University, 207 S Martin Jischke Drive, West Lafayette, Indiana 47907 (United States)
2014-03-15
Quantum cascade lasers are unipolar semiconductor lasers covering a wide range of the infrared and terahertz spectrum. Lasing action is achieved by using optical intersubband transitions between quantized states in specifically designed multiple-quantum-well heterostructures. A systematic improvement of quantum cascade lasers with respect to operating temperature, efficiency, and spectral range requires detailed modeling of the underlying physical processes in these structures. Moreover, the quantum cascade laser constitutes a versatile model device for the development and improvement of simulation techniques in nano- and optoelectronics. This review provides a comprehensive survey and discussion of the modeling techniques used for the simulation of quantum cascade lasers. The main focus is on the modeling of carrier transport in the nanostructured gain medium, while the simulation of the optical cavity is covered at a more basic level. Specifically, the transfer matrix and finite difference methods for solving the one-dimensional Schrödinger equation and Schrödinger-Poisson system are discussed, providing the quantized states in the multiple-quantum-well active region. The modeling of the optical cavity is covered with a focus on basic waveguide resonator structures. Furthermore, various carrier transport simulation methods are discussed, ranging from basic empirical approaches to advanced self-consistent techniques. The methods include empirical rate equation and related Maxwell-Bloch equation approaches, self-consistent rate equation and ensemble Monte Carlo methods, as well as quantum transport approaches, in particular the density matrix and non-equilibrium Green's function formalism. The derived scattering rates and self-energies are generally valid for n-type devices based on one-dimensional quantum confinement, such as quantum well structures.
Modeling techniques for quantum cascade lasers
Jirauschek, Christian; Kubis, Tillmann
2014-03-01
Quantum cascade lasers are unipolar semiconductor lasers covering a wide range of the infrared and terahertz spectrum. Lasing action is achieved by using optical intersubband transitions between quantized states in specifically designed multiple-quantum-well heterostructures. A systematic improvement of quantum cascade lasers with respect to operating temperature, efficiency, and spectral range requires detailed modeling of the underlying physical processes in these structures. Moreover, the quantum cascade laser constitutes a versatile model device for the development and improvement of simulation techniques in nano- and optoelectronics. This review provides a comprehensive survey and discussion of the modeling techniques used for the simulation of quantum cascade lasers. The main focus is on the modeling of carrier transport in the nanostructured gain medium, while the simulation of the optical cavity is covered at a more basic level. Specifically, the transfer matrix and finite difference methods for solving the one-dimensional Schrödinger equation and Schrödinger-Poisson system are discussed, providing the quantized states in the multiple-quantum-well active region. The modeling of the optical cavity is covered with a focus on basic waveguide resonator structures. Furthermore, various carrier transport simulation methods are discussed, ranging from basic empirical approaches to advanced self-consistent techniques. The methods include empirical rate equation and related Maxwell-Bloch equation approaches, self-consistent rate equation and ensemble Monte Carlo methods, as well as quantum transport approaches, in particular the density matrix and non-equilibrium Green's function formalism. The derived scattering rates and self-energies are generally valid for n-type devices based on one-dimensional quantum confinement, such as quantum well structures.
Quantum game application to spectrum scarcity problems
Zabaleta, O. G.; Barrangú, J. P.; Arizmendi, C. M.
2017-01-01
Recent spectrum-sharing research has produced a strategy to address spectrum scarcity problems. This novel idea, named cognitive radio, considers that secondary users can opportunistically exploit spectrum holes left temporarily unused by primary users. This presents a competitive scenario among cognitive users, making it suitable for game theory treatment. In this work, we show that the spectrum-sharing benefits of cognitive radio can be increased by designing a medium access control based on quantum game theory. In this context, we propose a model to manage spectrum fairly and effectively, based on a multiple-users multiple-choice quantum minority game. By taking advantage of quantum entanglement and quantum interference, it is possible to reduce the probability of collision problems commonly associated with classic algorithms. Collision avoidance is an essential property for classic and quantum communications systems. In our model, two different scenarios are considered, to meet the requirements of different user strategies. The first considers sensor networks where the rational use of energy is a cornerstone; the second focuses on installations where the quality of service of the entire network is a priority.
International Nuclear Information System (INIS)
Furukawa, Y.; Watanabe, K.; Kumagai, K.; Borsa, F.; Gatteschi, D.
2003-01-01
The longitudinal (H Z ) and transverse (H T ) magnetic field dependence of the relaxation time of the magnetization in Mn12 in its S=10 ground state was measured by NMR. The minima in the relaxation time at the fields for level crossing are due to the quantum tunneling of the magnetization. The shortening of the relaxation time under the application of H T is shown to be due mainly to the reduction of the energy barrier
In vivo quantitative NMR imaging of fruit tissues during growth using Spoiled Gradient Echo sequence
DEFF Research Database (Denmark)
Kenouche, S.; Perrier, M.; Bertin, N.
2014-01-01
of this study was to design a robust and accurate quantitative measurement method based on NMR imaging combined with contrast agent (CA) for mapping and quantifying water transport in growing cherry tomato fruits. A multiple flip-angle Spoiled Gradient Echo (SGE) imaging sequence was used to evaluate...
NMR study of spin dynamics in mesoscopic molecular clusters
Borsa, Ferdinando
1998-03-01
Recent published and umpublished work regarding the magnetic properties and the spin dynamics of molecules containing rings of 6,8 and 10 spins and of molecules containing clusters of 8 and 12 spins are reviewed. The 1H nuclear spin-lattice relaxation rate (NSLR) and the Muon Spin Resonance relaxation in Mn12 (A.Lascialfari, D.Gatteschi, F.Borsa, A.Shastri, Z.H.Jang and P.Carretta, Phys.Rev. B 1 January 1998) and Fe8 clusters are presented and discussed with regards to the high temperature spin dynamics of the Mn (Fe) magnetic moments and with regards to the low temperature superparamagnetic behavior. 1H and 63Cu NMR results are presented for two "quantum" spin rings : Cu6 and Cu8. The Cu6 is a weakly coupled (J/k=60K) ferromagnetic S=1/2 spin ring while Cu8 is a strongly coupled (J/k greater than 400K) antiferromagnetic S=1/2 spin ring.The dependence of the NSRL from temperature and from applied magnetic field are analyzed in terms of the calculated magnetic energy levels of the magnetic ring. The values of the energy gap between the ground state and the first excited state are extracted from the exponential decrease of the NSLR as the temperature is lowered. The results in the Cu ( S=1/2) "quantum" rings are compared with the results in "quantum" chains and ladders and with the results in "classical" Fe (S=5/2) antiferromagnetic rings : Fe6 and Fe10 (A.Lascialfari, D.Gatteschi, F.Borsa and A.Cornia , Phys.Rev. 55B,14341,1997) ).
DRAMAtic transforms in magic angle spinning recoupling NMR: The Bessel function pathway.
Goodman, Russell; Hancock, Jason; Siemens, Mark; Jarrell, Harold; Siminovitch, David
2005-07-01
In magic angle spinning (MAS) NMR recoupling experiments, the extraction of multiple couplings or a coupling distribution from the observed dephasing signals remains a challenging problem. At least for REDOR experiments, the REDOR transform solves this problem, enabling the simultaneous measurement of multiple dipolar couplings. Focusing on the quadrupolar dephasing observed in QUADRAMA experiments as a representative example, we demonstrate that the same analytical form used for the mathematical description of REDOR dephasing also describes the dephasing observed in a wide variety of MAS NMR recoupling experiments. This fact immediately extends REDOR transform techniques to a much broader suite of recoupling experiments than had previously been realized, including those of DRAMA, MELODRAMA and QUADRAMA. As an illustration, we use the DRAMAtic transform to provide the first inversion of a QUADRAMA dephasing signal to extract the quadrupole coupling distribution. Using a complete elliptic integral of the first kind, we further develop a novel expression for the Pake-spun powder patterns of the corresponding recoupled lineshapes. Our methods and results reinforce the central role that Bessel functions can play in simplifying the integrals that define both the dephasing signals in the time domain, and their Fourier transforms in the frequency domain.
Joint inversion of NMR and SIP data to estimate pore size distribution of geomaterials
Niu, Qifei; Zhang, Chi
2018-03-01
There are growing interests in using geophysical tools to characterize the microstructure of geomaterials because of the non-invasive nature and the applicability in field. In these applications, multiple types of geophysical data sets are usually processed separately, which may be inadequate to constrain the key feature of target variables. Therefore, simultaneous processing of multiple data sets could potentially improve the resolution. In this study, we propose a method to estimate pore size distribution by joint inversion of nuclear magnetic resonance (NMR) T2 relaxation and spectral induced polarization (SIP) spectra. The petrophysical relation between NMR T2 relaxation time and SIP relaxation time is incorporated in a nonlinear least squares problem formulation, which is solved using Gauss-Newton method. The joint inversion scheme is applied to a synthetic sample and a Berea sandstone sample. The jointly estimated pore size distributions are very close to the true model and results from other experimental method. Even when the knowledge of the petrophysical models of the sample is incomplete, the joint inversion can still capture the main features of the pore size distribution of the samples, including the general shape and relative peak positions of the distribution curves. It is also found from the numerical example that the surface relaxivity of the sample could be extracted with the joint inversion of NMR and SIP data if the diffusion coefficient of the ions in the electrical double layer is known. Comparing to individual inversions, the joint inversion could improve the resolution of the estimated pore size distribution because of the addition of extra data sets. The proposed approach might constitute a first step towards a comprehensive joint inversion that can extract the full pore geometry information of a geomaterial from NMR and SIP data.
Annual reports on NMR spectroscopy
Webb, Graham A; McCarthy, M J
1995-01-01
Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of
Matchgate circuits and compressed quantum computation
International Nuclear Information System (INIS)
Boyajian, W.L.
2015-01-01
Simulating a quantum system with a classical computer seems to be an un- feasible task due to the exponential growths of the dimension of the Hilbert space as a function of the number of considered systems. This is why the classical simulation of quantum behavior is usually restricted to a few qubits, although the numerical methods became very powerful. However, as pointed out by [Feynman (1982)] and proven by [Llody (1996)] quantum systems can be used to simulate the behavior of the other. The former being such that constituents can be very precisely prepared, manipulated and measured. Many experiments are realizing such a simulation nowadays. Among them experiments utilizing ions in ion-traps, NMR or atoms in optical lattices (see for instance [Bloch et al. (2012); Lanyon et al. (2011); Houck et al. (2012)] and references therein). Here we are not concerned about this direct simulation of a quantum system. We are interested in a more economical way of simulating certain quantum behaviors. To this end, we are using the fact that some classes of quantum algorithms, among them those which are based on matchgates, can be simulated classically efficiently. Moreover, it can be shown that matchgate circuits can also be simulated by an exponentially smaller quantum computer [Jozsa et al. (2009)]. There, the classical computation is restricted in space such that the computation has to be performed by the quantum computer and cannot be performed by the classical computer. In fact, it has been shown that the computational power of matchgate circuits running on n qubits is equivalent to the one of space-bounded quantum computation with space restricted to being logarithmic in n [Jozsa et al. (2009)]. This thesis is organized as follows. In Part I, we recall some basic concepts of quantum mechanics, quantum computation and quantum simulation. Furthermore we discuss the main results of matchgate circuits and compressed quantum computation. We also recall the XY model and its
Formalization of Quantum Protocols using Coq
Directory of Open Access Journals (Sweden)
Jaap Boender
2015-11-01
Full Text Available Quantum Information Processing, which is an exciting area of research at the intersection of physics and computer science, has great potential for influencing the future development of information processing systems. The building of practical, general purpose Quantum Computers may be some years into the future. However, Quantum Communication and Quantum Cryptography are well developed. Commercial Quantum Key Distribution systems are easily available and several QKD networks have been built in various parts of the world. The security of the protocols used in these implementations rely on information-theoretic proofs, which may or may not reflect actual system behaviour. Moreover, testing of implementations cannot guarantee the absence of bugs and errors. This paper presents a novel framework for modelling and verifying quantum protocols and their implementations using the proof assistant Coq. We provide a Coq library for quantum bits (qubits, quantum gates, and quantum measurement. As a step towards verifying practical quantum communication and security protocols such as Quantum Key Distribution, we support multiple qubits, communication and entanglement. We illustrate these concepts by modelling the Quantum Teleportation Protocol, which communicates the state of an unknown quantum bit using only a classical channel.
Comparison of NMR and crystal structures for the proteins TM1112 and TM1367
International Nuclear Information System (INIS)
Mohanty, Biswaranjan; Serrano, Pedro; Pedrini, Bill; Jaudzems, Kristaps; Geralt, Michael; Horst, Reto; Herrmann, Torsten; Elsliger, Marc-André; Wilson, Ian A.; Wüthrich, Kurt
2010-01-01
NMR structures of the proteins TM1112 and TM1367 solved by the JCSG in solution at 298 K could be superimposed with the corresponding crystal structures at 100 K with r.m.s.d. values of <1.0 Å for the backbone heavy atoms. For both proteins the structural differences between multiple molecules in the asymmetric unit of the crystals correlated with structural variations within the bundles of conformers used to represent the NMR solution structures. A recently introduced JCSG NMR structure-determination protocol, which makes use of the software package UNIO for extensive automation, was further evaluated by comparison of the TM1112 structure obtained using these automated methods with another NMR structure that was independently solved in another PSI center, where a largely interactive approach was applied. The NMR structures of the TM1112 and TM1367 proteins from Thermotoga maritima in solution at 298 K were determined following a new protocol which uses the software package UNIO for extensive automation. The results obtained with this novel procedure were evaluated by comparison with the crystal structures solved by the JCSG at 100 K to 1.83 and 1.90 Å resolution, respectively. In addition, the TM1112 solution structure was compared with an NMR structure solved by the NESG using a conventional largely interactive methodology. For both proteins, the newly determined NMR structure could be superimposed with the crystal structure with r.m.s.d. values of <1.0 Å for the backbone heavy atoms, which provided a starting platform to investigate local structure variations, which may arise from either the methods used or from the different chemical environments in solution and in the crystal. Thereby, these comparative studies were further explored with the use of reference NMR and crystal structures, which were computed using the NMR software with input of upper-limit distance constraints derived from the molecular models that represent the results of structure