Quantum chemical studies of estrogenic compounds

USDA-ARS?s Scientific Manuscript database

Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Accurate quantum chemical calculations

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Developing and Evaluating Animations for Teaching Quantum Mechanics Concepts

ERIC Educational Resources Information Center

Kohnle, Antje; Douglass, Margaret; Edwards, Tom J.; Gillies, Alastair D.; Hooley, Christopher A.; Sinclair, Bruce D.

2010-01-01

In this paper, we describe animations and animated visualizations for introductory and intermediate-level quantum mechanics instruction developed at the University of St Andrews. The animations aim to help students build mental representations of quantum mechanics concepts. They focus on known areas of student difficulty and misconceptions by…

Chemical Potential for the Interacting Classical Gas and the Ideal Quantum Gas Obeying a Generalized Exclusion Principle

ERIC Educational Resources Information Center

Sevilla, F. J.; Olivares-Quiroz, L.

2012-01-01

In this work, we address the concept of the chemical potential [mu] in classical and quantum gases towards the calculation of the equation of state [mu] = [mu](n, T) where n is the particle density and "T" the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are…

Quantum-chemical Calculations in the Study of Antitumour Compounds

NASA Astrophysics Data System (ADS)

Luzhkov, V. B.; Bogdanov, G. N.

1986-01-01

The results of quantum-chemical calculations on antitumour preparations concerning the mechanism of their action at the electronic and molecular levels and structure-activity correlations are discussed in this review. Preparations whose action involves alkylating and free-radial mechanisms, complex-forming agents, and antimetabolites are considered. Modern quantum-chemical methods for calculations on biologically active substances are described. The bibliography includes 106 references.

High-Dimensional Single-Photon Quantum Gates: Concepts and Experiments.

PubMed

Babazadeh, Amin; Erhard, Manuel; Wang, Feiran; Malik, Mehul; Nouroozi, Rahman; Krenn, Mario; Zeilinger, Anton

2017-11-03

Transformations on quantum states form a basic building block of every quantum information system. From photonic polarization to two-level atoms, complete sets of quantum gates for a variety of qubit systems are well known. For multilevel quantum systems beyond qubits, the situation is more challenging. The orbital angular momentum modes of photons comprise one such high-dimensional system for which generation and measurement techniques are well studied. However, arbitrary transformations for such quantum states are not known. Here we experimentally demonstrate a four-dimensional generalization of the Pauli X gate and all of its integer powers on single photons carrying orbital angular momentum. Together with the well-known Z gate, this forms the first complete set of high-dimensional quantum gates implemented experimentally. The concept of the X gate is based on independent access to quantum states with different parities and can thus be generalized to other photonic degrees of freedom and potentially also to other quantum systems.

Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters

NASA Astrophysics Data System (ADS)

Vlaisavljevich, Bess

Research into actinides is of high interest because of their potential applications as an energy source and for the environmental implications therein. Global concern has arisen since the development of the actinide concept in the 1940s led to the industrial scale use of the commercial nuclear energy cycle and nuclear weapons production. Large quantities of waste have been generated from these processes inspiring efforts to address fundamental questions in actinide science. In this regard, the objective of this work is to use theory to provide insight and predictions into actinide chemistry, where experimental work is extremely challenging because of the intrinsic difficulties of the experiments themselves and the safety issues associated with this type of chemistry. This thesis is a collection of theoretical studies of actinide chemistry falling into three categories: quantum chemical and matrix isolation studies of small molecules, the electronic structure of organoactinide systems, and uranyl peroxide nanoclusters and other solid state actinide compounds. The work herein not only spans a wide range of systems size but also investigates a range of chemical problems. Various quantum chemical approaches have been employed. Wave function-based methods have been used to study the electronic structure of actinide containing molecules of small to middle-size. Among these methods, the complete active space self consistent field (CASSCF) approach with corrections from second-order perturbation theory (CASPT2), the generalized active space SCF (GASSCF) approach, and Moller-Plesset second-order perturbation theory (MP2) have been employed. Likewise, density functional theory (DFT) has been used along with analysis tools like bond energy decomposition, bond orders, and Bader's Atoms in Molecules. From these quantum chemical results, comparison with experimentally obtained structures and spectra are made.

Teaching and Learning the Concept of Chemical Bonding

ERIC Educational Resources Information Center

Levy Nahum, Tami; Mamlok-Naaman, Rachel; Hofstein, Avi; Taber, Keith S.

2010-01-01

Chemical bonding is one of the key and basic concepts in chemistry. The learning of many of the concepts taught in chemistry, in both secondary schools as well as in the colleges, is dependent upon understanding fundamental ideas related to chemical bonding. Nevertheless, the concept is perceived by teachers, as well as by learners, as difficult,…

The Deleuzian Concept of Structure and Quantum Mechanics

NASA Astrophysics Data System (ADS)

Christiaens, Wim A.

2014-03-01

Gilles Deleuze wanted a philosophy of nature in a pre-kantian almost archaic sense. A central concept in his philosophy is `multiplicity'. Although the concept is philosophical through and through, it has roots in the mathematical notion of manifold, specifically the state spaces for dynamical systems exhibiting non-linear behaviour. Deleuze was attracted to such mathematical structures because he believed they indicated a break with the dogmatic image of thought (the kind of thought that constrains itself into producing representations of reality conceived as particular things with strict borders, behaving and interacting according to invariant covering laws within space). However, even though it is true that a phase space representation of a physical entity is not a typical materialist picture of reality, it derives from a normal Euclidean representation, and can in principle be reduced to it. We want to argue that the real break happens with the quantum state space, and that Deleuze's typical description of a multiplicity fits even better with the quantum state space.

Polynomial-time quantum algorithm for the simulation of chemical dynamics

PubMed Central

Kassal, Ivan; Jordan, Stephen P.; Love, Peter J.; Mohseni, Masoud; Aspuru-Guzik, Alán

2008-01-01

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born–Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits. PMID:19033207

Bell's local causality, Leggett's crypto-nonlocality, and quantum separability are genuinely different concepts

NASA Astrophysics Data System (ADS)

Branciard, Cyril

2013-10-01

I clarify here the relation between Leggett's concept of crypto-nonlocality and the better known notions of Bell's local causality and quantum separability, emphasizing that these are three genuinely different concepts. In particular, I show that while the correlations of separable quantum states clearly satisfy the assumptions of crypto-nonlocality, the opposite is not true: there exist entangled states whose correlations are always compatible with Leggett's crypto-nonlocality.

Advanced Level Physics Students' Conceptions of Quantum Physics.

ERIC Educational Resources Information Center

Mashhadi, Azam

This study addresses questions about particle physics that focus on the nature of electrons. Speculations as to whether they are more like particles or waves or like neither illustrate the difficulties with which students are confronted when trying to incorporate the concepts of quantum physics into their overall conceptual framework. Such…

Electron-beam generated porous dextran gels: experimental and quantum chemical studies.

PubMed

Naumov, Sergej; Knolle, Wolfgang; Becher, Jana; Schnabelrauch, Matthias; Reichelt, Senta

2014-06-01

The aim of this work was to investigate the reaction mechanism of electron-beam generated macroporous dextran cryogels by quantum chemical calculation and electron paramagnetic resonance measurements. Electron-beam radiation was used to initiate the cross-linking reaction of methacrylated dextran in semifrozen aqueous solutions. The pore morphology of the resulting cryogels was visualized by scanning electron microscopy. Quantum chemical calculations and electron paramagnetic resonance studies provided information on the most probable reaction pathway and the chain growth radicals. The most probable reaction pathway was a ring opening reaction and the addition of a C-atom to the double-bond of the methacrylated dextran molecule. First detailed quantum chemical calculation on the reaction mechanism of electron-beam initiated cross-linking reaction of methacrylated dextran are presented.

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

NASA Astrophysics Data System (ADS)

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.

Ab initio Quantum Chemical and Experimental Reaction Kinetics Studies in the Combustion of Bipropellants

DTIC Science & Technology

2017-03-24

NUMBER (Include area code) 24 March 2017 Briefing Charts 01 March 2017 - 31 March 2017 Ab initio Quantum Chemical and Experimental Reaction Kinetics...Laboratory AFRL/RQRS 1 Ara Road Edwards AFB, CA 93524 *Email: ghanshyam.vaghjiani@us.af.mil Ab initio Quantum Chemical and Experimental Reaction ...Clearance 17161 Zador et al., Prog. Energ. Combust. Sci., 37 371 (2011) Why Quantum Chemical Reaction Kinetics Studies? DISTRIBUTION A: Approved for

Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

PubMed

Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

2014-11-12

Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.

Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

PubMed Central

Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

2014-01-01

Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism. PMID:25387603

Quantum cascade transmitters for ultrasensitive chemical agent and explosives detection

NASA Astrophysics Data System (ADS)

Schultz, John F.; Taubman, Matthew S.; Harper, Warren W.; Williams, Richard M.; Myers, Tanya L.; Cannon, Bret D.; Sheen, David M.; Anheier, Norman C., Jr.; Allen, Paul J.; Sundaram, S. K.; Johnson, Bradley R.; Aker, Pamela M.; Wu, Ming C.; Lau, Erwin K.

2003-07-01

The small size, high power, promise of access to any wavelength between 3.5 and 16 microns, substantial tuning range about a chosen center wavelength, and general robustness of quantum cascade (QC) lasers provide opportunities for new approaches to ultra-sensitive chemical detection and other applications in the mid-wave infrared. PNNL is developing novel remote and sampling chemical sensing systems based on QC lasers, using QC lasers loaned by Lucent Technologies. In recent months laboratory cavity-enhanced sensing experiments have achieved absorption sensitivities of 8.5 x 10-11 cm-1 Hz-1/2, and the PNNL team has begun monostatic and bi-static frequency modulated, differential absorption lidar (FM DIAL) experiments at ranges of up to 2.5 kilometers. In related work, PNNL and UCLA are developing miniature QC laser transmitters with the multiplexed tunable wavelengths, frequency and amplitude stability, modulation characteristics, and power levels needed for chemical sensing and other applications. Current miniaturization concepts envision coupling QC oscillators, QC amplifiers, frequency references, and detectors with miniature waveguides and waveguide-based modulators, isolators, and other devices formed from chalcogenide or other types of glass. Significant progress has been made on QC laser stabilization and amplification, and on development and characterization of high-purity chalcogenide glasses, waveguide writing techniques, and waveguide metrology.

Probing students’ conceptions at the classical-quantum interface

NASA Astrophysics Data System (ADS)

Chhabra, Mahima; Das, Ritwick

2018-03-01

Quantum mechanics (QM) is one of the core subject areas in the undergraduate physics curriculum and many of the advanced level physics courses involve direct or indirect application of the concepts and ideas taught in QM. On the other hand, proper understanding of QM interpretations requires an optimum level of understanding of fundamental concepts in classical physics such as energy, momentum, force and their role in determining motion of the particle. This study is an attempt to explore a group of undergraduate students’ mental models regarding fundamental concepts in classical physics which are actually the stepping stone for understanding and visualisation of QM. The data and analysis presented here elucidate the challenges students face to understand the classical ideas and how that affects their understanding of QM.

Quantum mechanical model for the anticarcinogenic effect of extremely-low-frequency electromagnetic fields on early chemical hepatocarcinogenesis

NASA Astrophysics Data System (ADS)

Godina-Nava, Juan José; Torres-Vega, Gabino; López-Riquelme, Germán Octavio; López-Sandoval, Eduardo; Samana, Arturo Rodolfo; García Velasco, Fermín; Hernández-Aguilar, Claudia; Domínguez-Pacheco, Arturo

2017-02-01

Using the conventional Haberkorn approach, it is evaluated the recombination of the radical pair (RP) singlet spin state to study theoretically the cytoprotective effect of an extremely-low-frequency electromagnetic field (ELF-EMF) on early stages of hepatic cancer chemically induced in rats. The proposal is that ELF-EMF modulates the interconversion rate of singlet and triplet spin states of the RP populations modifying the products from the metabolization of carcinogens. Previously, we found that the daily treatment with ELF-EMF 120 Hz inhibited the number and area of preneoplastic lesions in chemical carcinogenesis. The singlet spin population is evaluated diagonalizing the spin density matrix through the Lanczos method in a radical pair mechanism (RPM). Using four values of the interchange energy, we have studied the variations over the singlet population. The low magnetic field effect as a test of the influence over the enzymatic chemical reaction is evaluated calculating the quantum yield. Through a bootstrap technique the range is found for the singlet decay rate for the process. Applying the quantum measurements concept, we addressed the impact toward hepatic cells. The result contributes to improving our understanding of the chemical carcinogenesis process affected by charged particles that damage the DNA.

Chemical application of diffusion quantum Monte Carlo

NASA Technical Reports Server (NTRS)

Reynolds, P. J.; Lester, W. A., Jr.

1984-01-01

The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. This approach is receiving increasing attention in chemical applications as a result of its high accuracy. However, reducing statistical uncertainty remains a priority because chemical effects are often obtained as small differences of large numbers. As an example, the single-triplet splitting of the energy of the methylene molecule CH sub 2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on the VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX, are discussed. The computational time dependence obtained versus the number of basis functions is discussed and this is compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures.

Proof of Concept for Efficient Application of Quantum Chemical Techniques to Model Enviromental Mercury Depletion Reactions Through Transition State Theory

DTIC Science & Technology

2018-01-02

Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 10...Collaborators: Award Information Award Number ARO W911NF-16-1-0486 Title of Research Proof of Concept for Efficient Application of Quantum...figure out the feasibility of the interconversion between the two forms of mercury. For this purpose, we mainly deal with the experimental studies of

Pre-Service Physics Teachers' Comprehension of Quantum Mechanical Concepts

ERIC Educational Resources Information Center

Didis, Nilufer; Eryilmaz, Ali; Erkoc, Sakir

2010-01-01

When quantum theory caused a paradigm shift in physics, it introduced difficulties in both learning and teaching of physics. Because of its abstract, counter-intuitive and mathematical structure, students have difficulty in learning this theory, and instructors have difficulty in teaching the concepts of the theory. This case study investigates…

A Quantum Chemistry Concept Inventory for Physical Chemistry Classes

ERIC Educational Resources Information Center

Dick-Perez, Marilu; Luxford, Cynthia J.; Windus, Theresa L.; Holme, Thomas

2016-01-01

A 14-item, multiple-choice diagnostic assessment tool, the quantum chemistry concept inventory or QCCI, is presented. Items were developed based on published student misconceptions and content coverage and then piloted and used in advanced physical chemistry undergraduate courses. In addition to the instrument itself, data from both a pretest,…

Old Wine in New Bottles: Quantum Theory in Historical Perspective.

ERIC Educational Resources Information Center

Bent, Henry A.

1984-01-01

Discusses similarities between chemistry and three central concepts of quantum physics: (1) stationary states; (2) wave functions; and (3) complementarity. Based on these and other similarities, it is indicated that quantum physics is a chemical physics. (JN)

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

On the Concept "Chemical Equilibrium": The Associative Framework.

ERIC Educational Resources Information Center

Gussarsky, Esther; Gorodetsky, Malka

1990-01-01

Word associations were used to map high school students' concepts of "chemical equilibrium" and "equilibrium." It was found that the preconception of the two concepts was differentiated on noncritical dimensions. (Author/CW)

Careful! It Is H[subscript 2]O? Teachers' Conceptions of Chemicals

ERIC Educational Resources Information Center

Salloum, Sara L.; BouJaoude, Saouma

2008-01-01

A concept commonly used by both teachers and students is the term "chemical." Many students and teachers think of chemicals as artificial, poisonous, and dangerous. The purpose of the study was to investigate science teachers' ideas about "chemicals," along with their awareness of students' alternative conceptions and teaching practices that…

Chemical Remote Sensing ’Proof of Concept’,

DTIC Science & Technology

1981-03-31

A122 579 CHEMICAL REMOTE SENSING ;PROOF OF CONCEPT’(U) UTAH 1/I \\ STATE UNIV LOGAN ELECTRO-DYNAMICS LAB BARTSCHI ET AL. 31 MAR 81 SCIENTIFC-8...STANDARDS -I963-A AFGL-TR-81-021 2 CHEMICAL REMOTE SENSING "Proof of Concept" B.Y. Bartschi F. P. DelGreco M. Ahmadjian Electro-Dynamics Laboratories...Applications of remote sensing 2 2.2 Program Development 4 -O 3.1 Optical Layout 6 3.2 Block Diagram of Sensor System 7 3.3 Sensor Facility 10 3.4

The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

2018-03-01

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

Steepest-entropy-ascent quantum thermodynamic modeling of the relaxation process of isolated chemically reactive systems using density of states and the concept of hypoequilibrium state

NASA Astrophysics Data System (ADS)

Li, Guanchen; von Spakovsky, Michael R.

2016-01-01

This paper presents a study of the nonequilibrium relaxation process of chemically reactive systems using steepest-entropy-ascent quantum thermodynamics (SEAQT). The trajectory of the chemical reaction, i.e., the accessible intermediate states, is predicted and discussed. The prediction is made using a thermodynamic-ensemble approach, which does not require detailed information about the particle mechanics involved (e.g., the collision of particles). Instead, modeling the kinetics and dynamics of the relaxation process is based on the principle of steepest-entropy ascent (SEA) or maximum-entropy production, which suggests a constrained gradient dynamics in state space. The SEAQT framework is based on general definitions for energy and entropy and at least theoretically enables the prediction of the nonequilibrium relaxation of system state at all temporal and spatial scales. However, to make this not just theoretically but computationally possible, the concept of density of states is introduced to simplify the application of the relaxation model, which in effect extends the application of the SEAQT framework even to infinite energy eigenlevel systems. The energy eigenstructure of the reactive system considered here consists of an extremely large number of such levels (on the order of 10130) and yields to the quasicontinuous assumption. The principle of SEA results in a unique trajectory of system thermodynamic state evolution in Hilbert space in the nonequilibrium realm, even far from equilibrium. To describe this trajectory, the concepts of subsystem hypoequilibrium state and temperature are introduced and used to characterize each system-level, nonequilibrium state. This definition of temperature is fundamental rather than phenomenological and is a generalization of the temperature defined at stable equilibrium. In addition, to deal with the large number of energy eigenlevels, the equation of motion is formulated on the basis of the density of states and a set of

Investigating High School Students' Understanding of Chemical Equilibrium Concepts

ERIC Educational Resources Information Center

Karpudewan, Mageswary; Treagust, David F.; Mocerino, Mauro; Won, Mihye; Chandrasegaran, A. L.

2015-01-01

This study investigated the year 12 students' (N = 56) understanding of chemical equilibrium concepts after instruction using two conceptual tests, the "Chemical Equilibrium Conceptual Test 1" ("CECT-1") consisting of nine two-tier multiple-choice items and the "Chemical Equilibrium Conceptual Test 2"…

The How and Why of Chemical Reactions

ERIC Educational Resources Information Center

Schubert, Leo

1970-01-01

Presents a discussion of some of the fundamental concepts in thermodynamics and quantum mechanics including entropy, enthalpy, free energy, the partition function, chemical kinetics, transition state theory, the making and breaking of chemical bonds, electronegativity, ion sizes, intermolecular energies and of their role in explaining the nature…

An efficient matrix product operator representation of the quantum chemical Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian, E-mail: sebastian.keller@phys.chem.ethz.ch; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch; Dolfi, Michele, E-mail: dolfim@phys.ethz.ch

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was developed from the point of view of Hilbert space decimation and attained higher performance compared to straightforward implementations of matrix product based DMRG. The latter variationally optimizes a class of ansatz states known as matrix product states, where operators are correspondingly represented as matrix product operators (MPOs). The MPO construction schememore » presented here eliminates the previous performance disadvantages while retaining the additional flexibility provided by a matrix product approach, for example, the specification of expectation values becomes an input parameter. In this way, MPOs for different symmetries — abelian and non-abelian — and different relativistic and non-relativistic models may be solved by an otherwise unmodified program.« less

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

PubMed

Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

2017-07-21

In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

Quantum chemical parameters in QSAR: what do I use when?

USGS Publications Warehouse

Hickey, James P.; Ostrander, Gary K.

1996-01-01

This chapter provides a brief overview of the numerous quantum chemical parameters that have been/are currently being used in quantitative structure activity relationships (QSAR), along with a representative bibliography. The parameters will be grouped according to their mechanistic interpretations, and representative biological and physical chemical applications will be mentioned. Parmater computation methods and the appropriate software are highlighted, as are sources for software.

Illustrating Chemical Concepts through Food Systems: Introductory Chemistry Experiments.

ERIC Educational Resources Information Center

Chambers, E., IV; Setser, C. S.

1980-01-01

Demonstrations involving foods that illustrate chemical concepts are described, including vaporization of liquids and Graham's law of diffusion, chemical reaction rates, adsorption, properties of solutions, colloidal dispersions, suspensions, and hydrogen ion concentration. (CS)

Concepts and Bounded Rationality: An Application of Niestegge's Approach to Conditional Quantum Probabilities

NASA Astrophysics Data System (ADS)

Blutner, Reinhard

2009-03-01

Recently, Gerd Niestegge developed a new approach to quantum mechanics via conditional probabilities developing the well-known proposal to consider the Lüders-von Neumann measurement as a non-classical extension of probability conditionalization. I will apply his powerful and rigorous approach to the treatment of concepts using a geometrical model of meaning. In this model, instances are treated as vectors of a Hilbert space H. In the present approach there are at least two possibilities to form categories. The first possibility sees categories as a mixture of its instances (described by a density matrix). In the simplest case we get the classical probability theory including the Bayesian formula. The second possibility sees categories formed by a distinctive prototype which is the superposition of the (weighted) instances. The construction of prototypes can be seen as transferring a mixed quantum state into a pure quantum state freezing the probabilistic characteristics of the superposed instances into the structure of the formed prototype. Closely related to the idea of forming concepts by prototypes is the existence of interference effects. Such inference effects are typically found in macroscopic quantum systems and I will discuss them in connection with several puzzles of bounded rationality. The present approach nicely generalizes earlier proposals made by authors such as Diederik Aerts, Andrei Khrennikov, Ricardo Franco, and Jerome Busemeyer. Concluding, I will suggest that an active dialogue between cognitive approaches to logic and semantics and the modern approach of quantum information science is mandatory.

Physics in one dimension: theoretical concepts for quantum many-body systems.

PubMed

Schönhammer, K

2013-01-09

Various sophisticated approximation methods exist for the description of quantum many-body systems. It was realized early on that the theoretical description can simplify considerably in one-dimensional systems and various exact solutions exist. The focus in this introductory paper is on fermionic systems and the emergence of the Luttinger liquid concept.

Image Analysis Using Quantum Entropy Scale Space and Diffusion Concepts

DTIC Science & Technology

2009-11-01

images using a combination of analytic methods and prototype Matlab and Mathematica programs. We investigated concepts of generalized entropy and...Schmidt strength from quantum logic gate decomposition. This form of entropy gives a measure of the nonlocal content of an entangling logic gate...11 We recall that the Schmidt number is an indicator of entanglement , but not a measure of entanglement . For instance, let us compare

Fritz London and the scale of quantum mechanisms

NASA Astrophysics Data System (ADS)

Monaldi, Daniela

2017-11-01

Fritz London's seminal idea of ;quantum mechanisms of macroscopic scale;, first articulated in 1946, was the unanticipated result of two decades of research, during which London pursued quantum-mechanical explanations of various kinds of systems of particles at different scales. He started at the microphysical scale with the hydrogen molecule, generalized his approach to chemical bonds and intermolecular forces, then turned to macrophysical systems like superconductors and superfluid helium. Along this path, he formulated a set of concepts-the quantum mechanism of exchange, the rigidity of the wave function, the role of quantum statistics in multi-particle systems, the possibility of order in momentum space-that eventually coalesced into a new conception of systems of equal particles. In particular, it was London's clarification of Bose-Einstein condensation that enabled him to formulate the notion of superfluids, and led him to the recognition that quantum mechanics was not, as it was commonly assumed, relevant exclusively as a micromechanics.

Using Concept Mapping to Uncover Students' Knowledge Structures of Chemical Bonding Concepts

ERIC Educational Resources Information Center

Burrows, Nikita L.; Mooring, Suazette Reid

2015-01-01

General chemistry is the first undergraduate course in which students further develop their understanding of fundamental chemical concepts. Many of these fundamental topics highlight the numerous conceptual interconnections present in chemistry. However, many students possess incoherent knowledge structures regarding these topics. Therefore,…

Identification and Analysis of Student Conceptions Used To Solve Chemical Equilibrium Problems.

ERIC Educational Resources Information Center

Voska, Kirk W.; Heikkinen, Henry W.

2000-01-01

Identifies and quantifies the chemistry conceptions used by students when solving chemical equilibrium problems requiring application of LeChatelier's Principle, and explores the feasibility of designing a paper and pencil test to accomplish these purposes. Eleven prevalent incorrect student conceptions about chemical equilibrium were identified…

Quantum computer games: quantum minesweeper

NASA Astrophysics Data System (ADS)

Gordon, Michal; Gordon, Goren

2010-07-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

Quantum probability ranking principle for ligand-based virtual screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum probability ranking principle for ligand-based virtual screening

NASA Astrophysics Data System (ADS)

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum chemical study of methane oxidation species

NASA Technical Reports Server (NTRS)

Jackels, Charles F.

1993-01-01

The research funded by this project has focused on quantum chemical investigations of molecular species thought to be important in the chemistry of the earth's upper and lower atmospheres. The body of this report contains brief discussions of the results of the several phases of this investigation. In many instances these results have been presented at scientific meetings and/or published in refereed journals. Those bibliographic references are given. In addition to the study of specific chemical systems, there were several phases during the course of this investigation where much of the effort went into the development and modification of computer codes necessary to carry out these calculations on the wide range of computer equipment used during this study. This type of code maintenance and development work did not generally result in publications and presentations, but a brief review is given.

Using quantum erasure to exorcize Maxwell's demon: I. Concepts and context

NASA Astrophysics Data System (ADS)

Scully, Marlan O.; Rostovtsev, Yuri; Sariyanni, Zoe-Elizabeth; Suhail Zubairy, M.

2005-10-01

Szilard [L. Szilard, Zeitschrift für Physik, 53 (1929) 840] made a decisive step toward solving the Maxwell demon problem by introducing and analyzing the single atom heat engine. Bennett [Sci. Am. 255 (1987) 107] completed the solution by pointing out that there must be an entropy, ΔS=kln2, generated as the result of information erased on each cycle. Nevertheless, others have disagreed. For example, philosophers such as Popper “have found the literature surrounding Maxwell's demon deeply problematic.” We propose and analyze a new kind of single atom quantum heat engine which allows us to resolve the Maxwell demon paradox simply, and without invoking the notions of information or entropy. The energy source of the present quantum engine [Scully, Phys. Rev. Lett. 87 (2001) 22601] is a Stern-Gerlach apparatus acting as a demonesque heat sorter. An isothermal compressor acts as the entropy sink. In order to complete a thermodynamic cycle, an energy of ΔW=kTln2 must be expended. This energy is essentially a “reset” or “eraser” energy. Thus Bennett's entropy ΔS=ΔW/T emerges as a simple consequence of the quantum thermodynamics of our heat engine. It would seem that quantum mechanics contains the kernel of information entropy at its very core. That is the concept of information erasure as it appears in quantum mechanics [Scully and Drühl, Phys. Rev. A 25 (1982) 2208] and the present quantum heat engine have a deep common origin.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

PubMed

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Chemically Triggered Formation of Two-Dimensional Epitaxial Quantum Dot Superlattices.

PubMed

Walravens, Willem; De Roo, Jonathan; Drijvers, Emile; Ten Brinck, Stephanie; Solano, Eduardo; Dendooven, Jolien; Detavernier, Christophe; Infante, Ivan; Hens, Zeger

2016-07-26

Two dimensional superlattices of epitaxially connected quantum dots enable size-quantization effects to be combined with high charge carrier mobilities, an essential prerequisite for highly performing QD devices based on charge transport. Here, we demonstrate that surface active additives known to restore nanocrystal stoichiometry can trigger the formation of epitaxial superlattices of PbSe and PbS quantum dots. More specifically, we show that both chalcogen-adding (sodium sulfide) and lead oleate displacing (amines) additives induce small area epitaxial superlattices of PbSe quantum dots. In the latter case, the amine basicity is a sensitive handle to tune the superlattice symmetry, with strong and weak bases yielding pseudohexagonal or quasi-square lattices, respectively. Through density functional theory calculations and in situ titrations monitored by nuclear magnetic resonance spectroscopy, we link this observation to the concomitantly different coordination enthalpy and ligand displacement potency of the amine. Next to that, an initial ∼10% reduction of the initial ligand density prior to monolayer formation and addition of a mild, lead oleate displacing chemical trigger such as aniline proved key to induce square superlattices with long-range, square micrometer order; an effect that is the more pronounced the larger the quantum dots. Because the approach applies to PbS quantum dots as well, we conclude that it offers a reproducible and rational method for the formation of highly ordered epitaxial quantum dot superlattices.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

REVIEWS OF TOPICAL PROBLEMS: Concept of consciousness in the context of quantum mechanics

NASA Astrophysics Data System (ADS)

Menskii, Mikhail B.

2005-04-01

Conceptual problems of the quantum theory of measurement are considered, which are embodied in well-known paradoxes and in Bell's inequalities. Arguments are advanced in favor of the viewpoint that these problems may hardly be solved without direct inclusion of the observer's consciousness in the theoretical description of a quantum measurement. Discussed in this connection is the so-called many-worlds interpretation of quantum mechanics proposed by Everett, as is the extension of Everett's concept, which consists in the assumption that separating the quantum state components corresponding to alternative measurements is not only associated with the observer's consciousness but is completely identified with it. This approach is shown to open up qualitatively new avenues for the unification of physics and psychology and, more broadly, of the sciences and the humanities. This may lead to an extension of the theory of consciousness and shed light on significant and previously misunderstood phenomena in the sphere of consciousness.

Students’ conceptions and problem-solving ability on topic chemical thermodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diawati, Chansyanah, E-mail: chansyanahd@yahoo.com

The enthalpy concept and its change were introduced to describe the forms of internal energy transfer in chemical reactions. Likewise, the concepts of exothermic and endothermic reactions introduced as a consequence of heat transfer form. In the heat measurement process at constant pressure, work is often ignored. The exothermic or endothermic reactions, usually only based on the increase or decrease of the reaction temperature, without associated with the internal energy. Depictions of enthalpy and its change assumed closely related to students’ problem-solving ability. Therefore, the study to describe pre-service chemistry teacher student’s conceptions and problem-solving ability on topic chemical thermodynamicsmore » has been done. This research was a case study of chemical education course in Provinsi Lampung. The subjects of this study were 42 students who attend the chemical thermodynamics course. Questions about exothermic and endothermic reactions, enthalpy and its change, as well as internal energy and its change were given in the form of an essay exam questions. Answers related to conception qualitatively categorized, while problem solving answers were scored and assessed. The results showed that, in general, students were having problems in enthalpy and describe the changes in the form of heat and work. The highest value of problem solving ability obtained 26.67 from the maximum value of 100. The lowest value was 0, and the average value was 14.73. These results show that the problem-solving ability of pre-service chemistry teacher students was low. The results provide insight to researchers, and educators to develop learning or lab work on this concept.« less

Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

PubMed

Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

2013-10-30

In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

PubMed

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

Quantum Computer Games: Quantum Minesweeper

ERIC Educational Resources Information Center

Gordon, Michal; Gordon, Goren

2010-01-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

2015-10-01

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), 1H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1H-1H homonuclear dipolar couplings and narrow 1H 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) 1H 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 1H-1H 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 information for

Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent-Water Partition Coefficients and Molecular Polarizability.

PubMed

Liang, Yuzhen; Xiong, Ruichang; Sandler, Stanley I; Di Toro, Dominic M

2017-09-05

Polyparameter Linear Free Energy Relationships (pp-LFERs), also called Linear Solvation Energy Relationships (LSERs), are used to predict many environmentally significant properties of chemicals. A method is presented for computing the necessary chemical parameters, the Abraham parameters (AP), used by many pp-LFERs. It employs quantum chemical calculations and uses only the chemical's molecular structure. The method computes the Abraham E parameter using density functional theory computed molecular polarizability and the Clausius-Mossotti equation relating the index refraction to the molecular polarizability, estimates the Abraham V as the COSMO calculated molecular volume, and computes the remaining AP S, A, and B jointly with a multiple linear regression using sixty-five solvent-water partition coefficients computed using the quantum mechanical COSMO-SAC solvation model. These solute parameters, referred to as Quantum Chemically estimated Abraham Parameters (QCAP), are further adjusted by fitting to experimentally based APs using QCAP parameters as the independent variables so that they are compatible with existing Abraham pp-LFERs. QCAP and adjusted QCAP for 1827 neutral chemicals are included. For 24 solvent-water systems including octanol-water, predicted log solvent-water partition coefficients using adjusted QCAP have the smallest root-mean-square errors (RMSEs, 0.314-0.602) compared to predictions made using APs estimated using the molecular fragment based method ABSOLV (0.45-0.716). For munition and munition-like compounds, adjusted QCAP has much lower RMSE (0.860) than does ABSOLV (4.45) which essentially fails for these compounds.

The Effective Concepts on Students' Understanding of Chemical Reactions and Energy

ERIC Educational Resources Information Center

Ayyildiz, Yildizay; Tarhan, Leman

2012-01-01

The purpose of this study was to determine the relationship between the basic concepts related to the unit of "Chemical Reactions and Energy" and the sub-concepts underlying for meaningful learning of the unit and to investigate the effectiveness of them on students' learning achievements. For this purpose, the basic concepts of the unit…

Double quantum coherence ESR spectroscopy and quantum chemical calculations on a BDPA biradical.

PubMed

Haeri, Haleh Hashemi; Spindler, Philipp; Plackmeyer, Jörn; Prisner, Thomas

2016-10-26

Carbon-centered radicals are interesting alternatives to otherwise commonly used nitroxide spin labels for dipolar spectroscopy techniques because of their narrow ESR linewidth. Herein, we present a novel BDPA biradical, where two BDPA (α,α,γ,γ-bisdiphenylene-β-phenylallyl) radicals are covalently tethered by a saturated biphenyl acetylene linker. The inter-spin distance between the two spin carrier fragments was measured using double quantum coherence (DQC) ESR methodology. The DQC experiment revealed a mean distance of only 1.8 nm between the two unpaired electron spins. This distance is shorter than the predictions based on a simple modelling of the biradical geometry with the electron spins located at the central carbon atoms. Therefore, DFT (density functional theory) calculations were performed to obtain a picture of the spin delocalization, which may give rise to a modified dipolar interaction tensor, and to find those conformations that correspond best to the experimentally observed inter-spin distance. Quantum chemical calculations showed that the attachment of the biphenyl acetylene linker at the second position of the fluorenyl ring of BDPA did not affect the spin population or geometry of the BDPA radical. Therefore, spin delocalization and geometry optimization of each BDPA moiety could be performed on the monomeric unit alone. The allylic dihedral angle θ 1 between the fluorenyl rings in the monomer subunit was determined to be 30° or 150° using quantum chemical calculations. The proton hyperfine coupling constant calculated from both energy minima was in very good agreement with literature values. Based on the optimal monomer geometries and spin density distributions, the dipolar coupling interaction between both BDPA units could be calculated for several dimer geometries. It was shown that the rotation of the BDPA units around the linker axis (θ 2 ) does not significantly influence the dipolar coupling strength when compared to the allylic

Effectiveness of Instruction Based on the Constructivist Approach on Understanding Chemical Equilibrium Concepts

ERIC Educational Resources Information Center

Akkus, Huseyin; Kadayifci, Hakki; Atasoy, Basri; Geban, Omer

2003-01-01

The purpose of this study was to identify misconceptions concerning chemical equilibrium concepts and to investigate the effectiveness of instruction based on the constructivist approach over traditional instruction on 10th grade students' understanding of chemical equilibrium concepts. The subjects of this study consisted of 71 10th grade…

Quantum Chess: Making Quantum Phenomena Accessible

NASA Astrophysics Data System (ADS)

Cantwell, Christopher

Quantum phenomena have remained largely inaccessible to the general public. There tends to be a scare factor associated with the word ``Quantum''. This is in large part due to the alien nature of phenomena such as superposition and entanglement. However, Quantum Computing is a very active area of research and one day we will have games that run on those quantum computers. Quantum phenomena such as superposition and entanglement will seem as normal as gravity. Is it possible to create such games today? Can we make games that are built on top of a realistic quantum simulation and introduce players of any background to quantum concepts in a fun and mentally stimulating way? One of the difficulties with any quantum simulation run on a classical computer is that the Hilbert space grows exponentially, making simulations of an appreciable size physically impossible due largely to memory restrictions. Here we will discuss the conception and development of Quantum Chess, and how to overcome some of the difficulties faced. We can then ask the question, ``What's next?'' What are some of the difficulties Quantum Chess still faces, and what is the future of quantum games?

Cluster Quantum Chemical Study of the Grignard Reagent Formation

NASA Astrophysics Data System (ADS)

Tulub, A. V.; Porsev, V. V.

The main stages of the Grignard reagent formation are described in a framework of quantum chemical cluster model. We have established two kinds of the adsorption of CH3Hal on Mgn clusters, one of which leads to radical formation and the second is responsible for radical free dissociate adsorption. The charge redistribution in cluster CH3MgnHal result to the strong electrostatic interaction with ether and Grignard reagent formation without any activation barrier.

Lighting up micromotors with quantum dots for smart chemical sensing.

PubMed

Jurado-Sánchez, B; Escarpa, A; Wang, J

2015-09-25

A new "on-the-fly" chemical optical detection strategy based on the incorporation of fluorescence CdTe quantum dots (QDs) on the surface of self-propelled tubular micromotors is presented. The motion-accelerated binding of trace Hg to the QDs selectively quenches the fluorescence emission and leads to an effective discrimination between different mercury species and other co-existing ions.

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

PubMed

Sevastik, Robin; Himo, Fahmi

2007-12-01

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

Procedural Quantum Programming

NASA Astrophysics Data System (ADS)

Ömer, Bernhard

2002-09-01

While classical computing science has developed a variety of methods and programming languages around the concept of the universal computer, the typical description of quantum algorithms still uses a purely mathematical, non-constructive formalism which makes no difference between a hydrogen atom and a quantum computer. This paper investigates, how the concept of procedural programming languages, the most widely used classical formalism for describing and implementing algorithms, can be adopted to the field of quantum computing, and how non-classical features like the reversibility of unitary transformations, the non-observability of quantum states or the lack of copy and erase operations can be reflected semantically. It introduces the key concepts of procedural quantum programming (hybrid target architecture, operator hierarchy, quantum data types, memory management, etc.) and presents the experimental language QCL, which implements these principles.

Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

NASA Astrophysics Data System (ADS)

Mishra, Devendra P.; Srivastava, Anchal; Shukla, R. K.

2017-07-01

This paper describes the spectroscopic (^1H and ^{13}C NMR, FT-IR and UV-Visible), chemical, nonlinear optical and thermodynamic properties of D-Myo-Inositol using quantum chemical technique and its experimental verification. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with 6 {-}311{+}{+}G(d,p) basis set. It was found that the optimized parameters thus obtained are almost in agreement with the experimental ones. A detailed interpretation of the infrared spectra of D-Myo-Inositol is also reported in the present work. After optimization, the proton and carbon NMR chemical shifts of the studied compound are calculated using GIAO and 6 {-}311{+}{+}G(d,p) basis set. The search of organic materials with improved charge transfer properties requires precise quantum chemical calculations of space-charge density distribution, state and transition dipole moments and HOMO-LUMO states. The nature of the transitions in the observed UV-Visible spectrum of the compound has been studied by the time-dependent density functional theory (TD-DFT). The global reactivity descriptors like chemical potential, electronegativity, hardness, softness and electrophilicity index, have been calculated using DFT. The thermodynamic calculation related to the title compound was also performed at B3LYP/ 6 {-}311{+}{+}G(d,p) level of theory. The standard statistical thermodynamic functions like heat capacity at constant pressure, entropy and enthalpy change were obtained from the theoretical harmonic frequencies of the optimized molecule. It is observed that the values of heat capacity, entropy and enthalpy increase with increase in temperature from 100 to 1000 K, which is attributed to the enhancement of molecular vibration with the increase in temperature.

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

On the concept of cryptographic quantum hashing

NASA Astrophysics Data System (ADS)

Ablayev, F.; Ablayev, M.

2015-12-01

In the letter we define the notion of a quantum resistant ((ε ,δ ) -resistant) hash function which consists of a combination of pre-image (one-way) resistance (ε-resistance) and collision resistance (δ-resistance) properties. We present examples and discussion that supports the idea of quantum hashing. We present an explicit quantum hash function which is ‘balanced’, one-way resistant and collision resistant and demonstrate how to build a large family of quantum hash functions. Balanced quantum hash functions need a high degree of entanglement between the qubits. We use a phase transformation technique to express quantum hashing constructions, which is an effective way of mapping hash states to coherent states in a superposition of time-bin modes. The phase transformation technique is ready to be implemented with current optical technology.

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy, E-mail: ramamoor@umich.edu

2015-10-14

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), {sup 1}H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong {sup 1}H–{sup 1}H homonuclear dipolar couplings and narrow {sup 1}H chemical shift (CS) ranges, which rendermore » 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) {sup 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 {sup 1}H–{sup 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

Identifying Alternative Conceptions of Chemical Kinetics among Secondary School and Undergraduate Students in Turkey

ERIC Educational Resources Information Center

Cakmakci, Gultekin

2010-01-01

This study identifies some alternative conceptions of chemical kinetics held by secondary school and undergraduate students (N = 191) in Turkey. Undergraduate students who participated are studying to become chemistry teachers when they graduate. Students' conceptions about chemical kinetics were elicited through a series of written tasks and…

What is Quantum Information?

NASA Astrophysics Data System (ADS)

Lombardi, Olimpia; Fortin, Sebastian; Holik, Federico; López, Cristian

2017-04-01

Preface; Introduction; Part I. About the Concept of Information: 1. About the concept of information Sebastian Fortin and Olimpia Lombardi; 2. Representation, information, and theories of information Armond Duwell; 3. Information, communication, and manipulability Olimpia Lombardi and Cristian López; Part II. Information and quantum mechanics: 4. Quantum versus classical information Jeffrey Bub; 5. Quantum information and locality Dennis Dieks; 6. Pragmatic information in quantum mechanics Juan Roederer; 7. Interpretations of quantum theory: a map of madness Adán Cabello; Part III. Probability, Correlations, and Information: 8. On the tension between ontology and epistemology in quantum probabilities Amit Hagar; 9. Inferential versus dynamical conceptions of physics David Wallace; 10. Classical models for quantum information Federico Holik and Gustavo Martin Bosyk; 11. On the relative character of quantum correlations Guido Bellomo and Ángel Ricardo Plastino; Index.

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

PubMed

Himo, Fahmi

2017-05-24

The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

The Radical Pair Mechanism and the Avian Chemical Compass: Quantum Coherence and Entanglement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yiteng; Kais, Sabre; Berman, Gennady Petrovich

2015-02-02

We review the spin radical pair mechanism which is a promising explanation of avian navigation. This mechanism is based on the dependence of product yields on 1) the hyperfine interaction involving electron spins and neighboring nuclear spins and 2) the intensity and orientation of the geomagnetic field. One surprising result is that even at ambient conditions quantum entanglement of electron spins can play an important role in avian magnetoreception. This review describes the general scheme of chemical reactions involving radical pairs generated from singlet and triplet precursors; the spin dynamics of the radical pairs; and the magnetic field dependence ofmore » product yields caused by the radical pair mechanism. The main part of the review includes a description of the chemical compass in birds. We review: the general properties of the avian compass; the basic scheme of the radical pair mechanism; the reaction kinetics in cryptochrome; quantum coherence and entanglement in the avian compass; and the effects of noise. We believe that the quantum avian compass can play an important role in avian navigation and can also provide the foundation for a new generation of sensitive and selective magnetic-sensing nano-devices.« less

Quantum-chemical investigations of spectroscopic properties of a fluorescence probe

NASA Astrophysics Data System (ADS)

Titova, T. Yu.; Morozova, Yu. P.; Zharkova, O. M.; Artyukhov, V. Ya.; Korolev, B. V.

2012-09-01

The prodan molecule (6-propionyl-2-dimethylamino naphthalene) - fluorescence probe - is investigated by quantum-chemical methods of intermediate neglect of differential overlap (INDO) and molecular electrostatic potential (MEP). The dipole moments of the ground and excited states, the nature and position of energy levels, the centers of specific solvation, the rate constants of photoprocesses, and the fluorescence quantum yield are estimated. To elucidate the role of the dimethylamino group in the formation of bands and spectral characteristics, the molecule only with the propionyl group (pron) is investigated. The long-wavelength absorption bands of prodan and pron molecules are interpreted. The results obtained for the prodan molecule by the INDO method with original spectroscopic parameterization are compared with the literature data obtained by the DFT/CIS, ZINDO/S, and AM1/CISD methods.

Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine

NASA Astrophysics Data System (ADS)

Cautereels, Julie; Blockhuys, Frank

2017-06-01

The quantum chemical mass spectrometry for materials science (QCMS2) method is used to verify the proposed mechanism for proton transfer - the Mobile Proton Model (MPM) - by histidine for ten XHS tripeptides, based on quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. The fragmentations of the different intermediate structures in the MPM mechanism are studied within the QCMS2 framework, and the energetics of the proposed mechanism itself and those of the fragmentations of the intermediate structures are compared, leading to the computational confirmation of the MPM. In addition, the calculations suggest that the mechanism should be extended from considering only the formation of five-membered ring intermediates to include larger-ring intermediates. [Figure not available: see fulltext.

Integer, fractional, and anomalous quantum Hall effects explained with Eyring's rate process theory and free volume concept.

PubMed

Hao, Tian

2017-02-22

The Hall effects, especially the integer, fractional and anomalous quantum Hall effects, have been addressed using Eyring's rate process theory and free volume concept. The basic assumptions are that the conduction process is a common rate controlled "reaction" process that can be described with Eyring's absolute rate process theory; the mobility of electrons should be dependent on the free volume available for conduction electrons. The obtained Hall conductivity is clearly quantized as with prefactors related to both the magnetic flux quantum number and the magnetic quantum number via the azimuthal quantum number, with and without an externally applied magnetic field. This article focuses on two dimensional (2D) systems, but the approaches developed in this article can be extended to 3D systems.

Radiation and quantum chemical studies of chalcone derivatives.

PubMed

Gaikwad, P; Priyadarsini, K I; Naumov, S; Rao, B S M

2010-08-05

The reactions of oxidizing radicals ((*)OH, Br(2)(*-), and SO(4)(*-)) with -OH-, -CH(3)-, or -NH(2)-substituted indole chalcones and hydroxy benzenoid chalcones were studied by radiation and quantum chemical methods. The (*)OH radical was found to react by addition at diffusion-controlled rates (k = 1.1-1.7 x 10(10) dm(3) mol(-1) s(-1)), but Br(2)(*-) radical reacted by 2 orders of magnitude lower. Quantum chemical calculations at the B3LYP/6-31+G(d,p) level of theory have shown that the (C2-OH)(*), (C11-OH)(*), and (C10-OH)(*) adducts of the indole chalcones and the (C7-OH)(*) and (C8-OH)(*) adducts of the hydroxy benzenoid chalcones are more stable with DeltaH = -39 to -28 kcal mol(-1) and DeltaG = -32 to -19 kcal mol(-1). This suggests that (*)OH addition to the alpha,beta-unsaturated bond is a major reaction channel in both types of chalcones and is barrierless. The stability and lack of dehydration of the (*)OH adducts arise from two factors: strong frontier orbital interaction due to the low energy gap between interacting orbitals and the negligible Coulombic repulsion due to small absolute values of Mulliken charges. The transient absorption spectrum measured in the (*)OH radical reaction with all the indole chalcone derivatives exhibited a maximum at 390 nm, which is in excellent agreement with the computed value (394 nm). The formation of three phenolic products under steady-state radiolysis is in line with the three stable (*)OH adducts predicted by theory. Independent of the substituent, identical spectra (lambda(max) = 330-360 and approximately 580 nm) were obtained on one-electron oxidation of the three indole chalcones. MO calculations predict the deprotonation from the -NH group is more efficient than from the substituent due to the larger electron density on the N1 atom forming the chalcone indolyl radical. Its reduction potential was determined to be 0.56 V from the ABTS(*-)/ABTS(2-) couple. In benzenoid chalcones, the (*)OH adduct spectrum is

Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

PubMed

Bratholm, Lars A; Jensen, Jan H

2017-03-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

ERIC Educational Resources Information Center

Rzepa, Henry S.

2016-01-01

Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding…

Concept of REACH and impact on evaluation of chemicals.

PubMed

Foth, H; Hayes, Aw

2008-01-01

Industrial chemicals have been in use for many decades and new products are regularly invented and introduced to the market. Also for decades, many different chemical laws have been introduced to regulate safe handling of chemicals in different use patterns. The patchwork of current regulation in the European Union is to be replaced by the new regulation on industrial chemical control, REACH. REACH stands for registration, evaluation, and authorization of chemicals. REACH entered force on June 1, 2007. REACH aims to overcome limitations in testing requirements of former regulation on industrial chemicals to enhance competitiveness and innovation with regard to manufacture safer substances and to promote the development of alternative testing methods. A main task of REACH is to address data gaps regarding the properties and uses of industrial chemicals. Producers, importers, and downstream users will have to compile and communicate standard information for all chemicals. Information sets to be prepared include safety data sheets (SDS), chemical safety reports (CSR), and chemical safety assessments (CSA). These are designed to guarantee adequate handling in the production chain, in transport and in use and to prevent the substances from being released to and distributed within the environment. Another important aim is to identify the most harmful chemicals and to set incentives to substitute them with safer alternatives. On one hand, REACH will have substantial impact on the basic understanding of the evaluation of chemicals. However, the toxicological sciences can also substantially influence the workability of REACH that supports the transformation of data to the information required to understand and manage acceptable and non acceptable risks in the use of industrial chemicals. The REACH regulation has been laid down in the main document and 17 Annexes of more than 849 pages. Even bigger technical guidance documents will follow and will inform about the rules for

Quantum Steganography and Quantum Error-Correction

ERIC Educational Resources Information Center

Shaw, Bilal A.

2010-01-01

Quantum error-correcting codes have been the cornerstone of research in quantum information science (QIS) for more than a decade. Without their conception, quantum computers would be a footnote in the history of science. When researchers embraced the idea that we live in a world where the effects of a noisy environment cannot completely be…

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone

NASA Astrophysics Data System (ADS)

Gosav, Steluta; Paduraru, Nicoleta; Maftei, Dan; Birsa, Mihail Lucian; Praisler, Mirela

2017-02-01

The aim of this work is to characterize a quite novel 3-dithiocarbamic flavonoid by vibrational spectroscopy in conjunction with Density Functional Theory (DFT) calculations. Quantum mechanics calculations of energies, geometries and vibrational wavenumbers in the ground state were carried out by using hybrid functional B3LYP with 6-311G(d,p) as basis set. The results indicate a remarkable agreement between the calculated molecular geometries, as well as vibrational frequencies, and the corresponding experimental data. In addition, a complete assignment of all the absorption bands present in the vibrational spectrum has been performed. In order to assess its chemical potential, quantum molecular descriptors characterizing the interactions between the 3-dithiocarbamic flavonoid and its biological receptors have been computed. The frontier molecular orbitals and the HOMO-LUMO energy gap have been used in order to explain the way in which the new molecule can interact with other species and to characterize its molecular chemical stability/reactivity. The molecular electrostatic potential (MEP) map, computed in order to identify the sites of the studied flavonoid that are most likely to interact with electrophilic and nucleophilic species, is discussed.

Quantum Chemistry in Great Britain: Developing a Mathematical Framework for Quantum Chemistry

NASA Astrophysics Data System (ADS)

Simões, Ana; Gavroglu, Kostas

By 1935 quantum chemistry was already delineated as a distinct sub-discipline due to the contributions of Fritz London, Walter Heitler, Friedrich Hund, Erich Hückel, Robert Mulliken, Linus Pauling, John van Vleck and John Slater. These people are credited with showing that the application of quantum mechanics to the solution of chemical problems was, indeed, possible, especially so after the introduction of a number of new concepts and the adoption of certain approximation methods. And though a number of chemists had started talking of the formation of theoretical or, even, mathematical chemistry, a fully developed mathematical framework of quantum chemistry was still wanting. The work of three persons in particular-of John E. Lennard-Jones, Douglas R. Hartree, and Charles Alfred Coulson-has been absolutely crucial in the development of such a framework. In this paper we shall discuss the work of these three researchers who started their careers in the Cambridge tradition of mathematical physics and who at some point of their careers all became professors of applied mathematics. We shall argue that their work consisted of decisive contributions to the development of such a mathematical framework for quantum chemistry.

Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

ERIC Educational Resources Information Center

Heald, Emerson F.

1978-01-01

Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

Threshold quantum cryptography

NASA Astrophysics Data System (ADS)

Tokunaga, Yuuki; Okamoto, Tatsuaki; Imoto, Nobuyuki

2005-01-01

We present the concept of threshold collaborative unitary transformation or threshold quantum cryptography, which is a kind of quantum version of threshold cryptography. Threshold quantum cryptography states that classical shared secrets are distributed to several parties and a subset of them, whose number is greater than a threshold, collaborates to compute a quantum cryptographic function, while keeping each share secretly inside each party. The shared secrets are reusable if no cheating is detected. As a concrete example of this concept, we show a distributed protocol (with threshold) of conjugate coding.

Fostering Multirepresentational Levels of Chemical Concepts: A Framework to Develop Educational Software

ERIC Educational Resources Information Center

Marson, Guilherme A.; Torres, Bayardo B.

2011-01-01

This work presents a convenient framework for developing interactive chemical education software to facilitate the integration of macroscopic, microscopic, and symbolic dimensions of chemical concepts--specifically, via the development of software for gel permeation chromatography. The instructional role of the software was evaluated in a study…

QSTR of the toxicity of some organophosphorus compounds by using the quantum chemical and topological descriptors.

PubMed

Senior, Samir A; Madbouly, Magdy D; El massry, Abdel-Moneim

2011-09-01

Quantum chemical and topological descriptors of some organophosphorus compounds (OP) were correlated with their toxicity LD(50) as a dermal. The quantum chemical parameters were obtained using B3LYP/LANL2DZdp-ECP optimization. Using linear regression analysis, equations were derived to calculate the theoretical LD(50) of the studied compounds. The inclusion of quantum parameters, having both charge indices and topological indices, affects the toxicity of the studied compounds resulting in high correlation coefficient factors for the obtained equations. Two of the new four firstly supposed descriptors give higher correlation coefficients namely the Heteroatom Corrected Extended Connectivity Randic index ((1)X(HCEC)) and the Density Randic index ((1)X(Den)). The obtained linear equations were applied to predict the toxicity of some related structures. It was found that the sulfur atoms in these compounds must be replaced by oxygen atoms to achieve improved toxicity. Copyright © 2011 Elsevier Ltd. All rights reserved.

Conceptual Revolution of the 20th Century Leading to One Grand Unified Concept -- The Quantum Vacuum

NASA Astrophysics Data System (ADS)

Sreekantan, B. V.

2014-07-01

Concepts and the relations between concepts are the basis for all our scientific understanding and explanation of the wide variety of constituents and phenomena in nature. Some of the fundamental concepts like space, time, matter, radiation, causality, etc. had remained unchanged for almost four hundred years from the time of the dawn of science. However all these underwent a drastic transformation in the 20th century because of two reasons. One, in the light of certain experimental findings two radical theories namely theory of relativity and theory of quantum mechanics replaced the classical theory that had dominated since Newton's time. Secondly, the science-technology spiral resulted in the discovery of very many new features of the universe both on the micro scale and on the mega scale. There was an exponential increase in our knowledge. These new facts could not be fitted into the old concepts. Apart from drastic revision, many new concepts had to be brought in. Despite all this, one very encouraging trend has been to discern a holistic synthesis and unification of the different concepts -- an endeavor that has been helped by experiments over a wide scale of energy and distances and most importantly from theoretical insights triggered by mathematical underpinnings. These developments in physics and astrophysics are pointing to one grand concept, namely, the "quantum vacuum" endowed with certain special properties, as the substratum from which all the constituents of the universe as well as the processes of the universe emerge, including the creation of the universe itself. This is the view, at least of some of the scientists. In this brief article the essence of these approaches toward unification is highlighted. Maybe life sciences can take a clue from these developments in physical sciences.

Symmetry breaking by quantum coherence in single electron attachment

NASA Astrophysics Data System (ADS)

Krishnakumar, E.; Prabhudesai, Vaibhav S.; Mason, Nigel J.

2018-02-01

Quantum coherence-induced effects in atomic and molecular systems are the basis of several proposals for laser-based control of chemical reactions. So far, these rely on coherent photon beams inducing coherent reaction pathways that may interfere with one another, to achieve the desired outcome. This concept has been successfully exploited for removing the inversion symmetry in the dissociation of homonuclear diatomic molecules, but it remains to be seen if such quantum coherent effects can also be generated by the interaction of incoherent electrons with such molecules. Here we show that resonant electron attachment to H2 and the subsequent dissociation into H (n = 2) + H- is asymmetric about the inter-nuclear axis, whereas the asymmetry in D2 is far less pronounced. We explain this observation as due to attachment of a single electron resulting in a coherent superposition of two resonances of opposite parity. In addition to exemplifying a new quantum coherent process, our observation of coherent quantum dynamics involves the active participation of all three electrons and two nuclei, which could provide new tools for studying electron correlations as a means to control chemical processes, and demonstrates the role of coherent effects in electron-induced chemistry.

Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

ERIC Educational Resources Information Center

Stefani, Christina; Tsaparlis, Georgios

2009-01-01

We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

Surface emitting ring quantum cascade lasers for chemical sensing

NASA Astrophysics Data System (ADS)

Szedlak, Rolf; Hayden, Jakob; Martín-Mateos, Pedro; Holzbauer, Martin; Harrer, Andreas; Schwarz, Benedikt; Hinkov, Borislav; MacFarland, Donald; Zederbauer, Tobias; Detz, Hermann; Andrews, Aaron Maxwell; Schrenk, Werner; Acedo, Pablo; Lendl, Bernhard; Strasser, Gottfried

2018-01-01

We review recent advances in chemical sensing applications based on surface emitting ring quantum cascade lasers (QCLs). Such lasers can be implemented in monolithically integrated on-chip laser/detector devices forming compact gas sensors, which are based on direct absorption spectroscopy according to the Beer-Lambert law. Furthermore, we present experimental results on radio frequency modulation up to 150 MHz of surface emitting ring QCLs. This technique provides detailed insight into the modulation characteristics of such lasers. The gained knowledge facilitates the utilization of ring QCLs in combination with spectroscopic techniques, such as heterodyne phase-sensitive dispersion spectroscopy for gas detection and analysis.

Algorithmic complexity of quantum capacity

NASA Astrophysics Data System (ADS)

Oskouei, Samad Khabbazi; Mancini, Stefano

2018-04-01

We analyze the notion of quantum capacity from the perspective of algorithmic (descriptive) complexity. To this end, we resort to the concept of semi-computability in order to describe quantum states and quantum channel maps. We introduce algorithmic entropies (like algorithmic quantum coherent information) and derive relevant properties for them. Then we show that quantum capacity based on semi-computable concept equals the entropy rate of algorithmic coherent information, which in turn equals the standard quantum capacity. Thanks to this, we finally prove that the quantum capacity, for a given semi-computable channel, is limit computable.

Applying chemical engineering concepts to non-thermal plasma reactors

NASA Astrophysics Data System (ADS)

Pedro AFFONSO, NOBREGA; Alain, GAUNAND; Vandad, ROHANI; François, CAUNEAU; Laurent, FULCHERI

2018-06-01

Process scale-up remains a considerable challenge for environmental applications of non-thermal plasmas. Undersanding the impact of reactor hydrodynamics in the performance of the process is a key step to overcome this challenge. In this work, we apply chemical engineering concepts to analyse the impact that different non-thermal plasma reactor configurations and regimes, such as laminar or plug flow, may have on the reactor performance. We do this in the particular context of the removal of pollutants by non-thermal plasmas, for which a simplified model is available. We generalise this model to different reactor configurations and, under certain hypotheses, we show that a reactor in the laminar regime may have a behaviour significantly different from one in the plug flow regime, often assumed in the non-thermal plasma literature. On the other hand, we show that a packed-bed reactor behaves very similarly to one in the plug flow regime. Beyond those results, the reader will find in this work a quick introduction to chemical reaction engineering concepts.

Simulating chemistry using quantum computers.

PubMed

Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

2011-01-01

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

Roadmap for a Smart Factory: A Modular, Intelligent Concept for the Production of Specialty Chemicals.

PubMed

Reitze, Arnulf; Jürgensmeyer, Nikolas; Lier, Stefan; Kohnke, Marco; Riese, Julia; Grünewald, Marcus

2018-04-09

Digitalization and increasing the flexibility of production concepts offer the possibility to react to market challenges in the field of specialty chemicals. Shorter product lifetimes, increasing product individualization, and the resulting market volatility impose new requirements on plant operators. Novel concepts such as modular production plants and developments in digitalization (Industry 4.0) are able to assist the implementation of smart factories in specialty chemicals. These essential concepts will be presented in this Minireview. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum chemical approaches to [NiFe] hydrogenase.

PubMed

Vaissier, Valerie; Van Voorhis, Troy

2017-05-09

The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

ERIC Educational Resources Information Center

Palazzo, Teresa A.; Truong, Tiana T.; Wong, Shirley M. T.; Mack, Emma T.; Lodewyk, Michael W.; Harrison, Jason G.; Gamage, R. Alan; Siegel, Justin B.; Kurth, Mark J.; Tantillo, Dean J.

2015-01-01

An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning…

Spectroscopic, quantum chemical calculation and molecular docking of dipfluzine

NASA Astrophysics Data System (ADS)

Srivastava, Karnica; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Wang, Jing

2016-12-01

Molecular structure and vibrational analysis of dipfluzine (C27H29FN2O) were presented using FT-IR and FT-Raman spectroscopy and quantum chemical calculations. The theoretical ground state geometry and electronic structure of dipfluzine are optimized by the DFT/B3LYP/6-311++G (d,p) method and compared with those of the crystal data. The 1D potential energy scan was performed by varying the dihedral angle using B3LYP functional at 6-31G(d,p) level of theory and thus the most stable conformer of the compound were determined. Molecular electrostatic potential surface (MEPS), frontier orbital analysis and electronic reactivity descriptor were used to predict the chemical reactivity of molecule. Energies of intra- and inter-molecular hydrogen bonds in molecule and their electronic aspects were investigated by natural bond orbital (NBO). To find out the anti-apoptotic activity of the title compound molecular docking studies have been performed against protein Fas.

Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

PubMed

Zhang, Hai-Mei; Chen, Shi-Lu

2015-06-09

The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.

Quantum ensembles of quantum classifiers.

PubMed

Schuld, Maria; Petruccione, Francesco

2018-02-09

Quantum machine learning witnesses an increasing amount of quantum algorithms for data-driven decision making, a problem with potential applications ranging from automated image recognition to medical diagnosis. Many of those algorithms are implementations of quantum classifiers, or models for the classification of data inputs with a quantum computer. Following the success of collective decision making with ensembles in classical machine learning, this paper introduces the concept of quantum ensembles of quantum classifiers. Creating the ensemble corresponds to a state preparation routine, after which the quantum classifiers are evaluated in parallel and their combined decision is accessed by a single-qubit measurement. This framework naturally allows for exponentially large ensembles in which - similar to Bayesian learning - the individual classifiers do not have to be trained. As an example, we analyse an exponentially large quantum ensemble in which each classifier is weighed according to its performance in classifying the training data, leading to new results for quantum as well as classical machine learning.

Is case-based learning an effective teaching strategy to challenge students' alternative conceptions regarding chemical kinetics?

NASA Astrophysics Data System (ADS)

Yalçınkaya, Eylem; Taştan-Kırık, Özgecan; Boz, Yezdan; Yıldıran, Demet

2012-07-01

Background: Case-based learning (CBL) is simply teaching the concept to the students based on the cases. CBL involves a case, which is a scenario based on daily life, and study questions related to the case, which allows students to discuss their ideas. Chemical kinetics is one of the most difficult concepts for students in chemistry. Students have generally low levels of conceptual understanding and many alternative conceptions regarding it. Purpose: This study aimed to explore the effect of CBL on dealing with students' alternative conceptions about chemical kinetics. Sample: The sample consists of 53 high school students from one public high school in Turkey. Design and methods : Nonequivalent pre-test and post-test control group design was used. Reaction Rate Concept Test and semi-structured interviews were used for data collection. Convenience sampling technique was followed. For data analysis, the independent samples t-test and ANOVA was performed. Results : Both concept test and interview results showed that students instructed with cases had better understanding of core concepts of chemical kinetics and had less alternative conceptions related to the subject matter compared to the control group students, despite the fact that it was impossible to challenge all the alternative conceptions in the experimental group. Conclusions: CBL is an effective teaching method for challenging students' alternative conceptions in the context of chemical kinetics. Since using cases in small groups and whole class discussions has been found to be an effective way to cope with the alternative conceptions, it can be applied to other subjects and grade levels in high schools with a higher sample size. Furthermore, the effect of this method on academic achievement, motivation and critical thinking skills are other variables that can be investigated for future studies in the subject area of chemistry.

Relativistic quantum information

NASA Astrophysics Data System (ADS)

Mann, R. B.; Ralph, T. C.

2012-11-01

Over the past few years, a new field of high research intensity has emerged that blends together concepts from gravitational physics and quantum computing. Known as relativistic quantum information, or RQI, the field aims to understand the relationship between special and general relativity and quantum information. Since the original discoveries of Hawking radiation and the Unruh effect, it has been known that incorporating the concepts of quantum theory into relativistic settings can produce new and surprising effects. However it is only in recent years that it has become appreciated that the basic concepts involved in quantum information science undergo significant revision in relativistic settings, and that new phenomena arise when quantum entanglement is combined with relativity. A number of examples illustrate that point. Quantum teleportation fidelity is affected between observers in uniform relative acceleration. Entanglement is an observer-dependent property that is degraded from the perspective of accelerated observers moving in flat spacetime. Entanglement can also be extracted from the vacuum of relativistic quantum field theories, and used to distinguish peculiar motion from cosmological expansion. The new quantum information-theoretic framework of quantum channels in terms of completely positive maps and operator algebras now provides powerful tools for studying matters of causality and information flow in quantum field theory in curved spacetimes. This focus issue provides a sample of the state of the art in research in RQI. Some of the articles in this issue review the subject while others provide interesting new results that will stimulate further research. What makes the subject all the more exciting is that it is beginning to enter the stage at which actual experiments can be contemplated, and some of the articles appearing in this issue discuss some of these exciting new developments. The subject of RQI pulls together concepts and ideas from

A Single Reaction Thread Ties Multiple Core Concepts in an Introductory Chemistry Course

ERIC Educational Resources Information Center

Barbee, Meredith H.; Carden, Robert G.; Johnson, Julia H. R.; Brown, Cameron L.; Canelas, Dorian A.; Craig, Stephen L.

2018-01-01

This work describes the use of a single chemical reaction to teach and connect a number of standard general chemistry course topics while also introducing students to polymer concepts. Through the study of the reaction that converts spiropyran into merocyanine, we are able to present and connect molecular orbital theory, quantum mechanics,…

Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Arjunan, V.; Kalaivani, M.; Marchewka, M. K.; Mohan, S.

2013-04-01

The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G**, cc-pVDZ and 6-311++G** basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak Osbnd H⋯O and Nsbnd H⋯O hydrogen bonds shows notable vibrational effects.

Representational Competence in Chemistry: A Comparison between Students with Different Levels of Understanding of Basic Chemical Concepts and Chemical Representations

ERIC Educational Resources Information Center

Sim, Joong Hiong; Daniel, Esther Gnanamalar Sarojini

2014-01-01

Representational competence is defined as "skills in interpreting and using representations". This study attempted to compare students' of high, medium, and low levels of understanding of (1) basic chemical concepts, and (2) chemical representations, in their representational competence. A total of 411 Form 4 science students (mean age =…

Predicting allergic contact dermatitis: a hierarchical structure activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors

NASA Astrophysics Data System (ADS)

Basak, Subhash C.; Mills, Denise; Hawkins, Douglas M.

2008-06-01

A hierarchical classification study was carried out based on a set of 70 chemicals—35 which produce allergic contact dermatitis (ACD) and 35 which do not. This approach was implemented using a regular ridge regression computer code, followed by conversion of regression output to binary data values. The hierarchical descriptor classes used in the modeling include topostructural (TS), topochemical (TC), and quantum chemical (QC), all of which are based solely on chemical structure. The concordance, sensitivity, and specificity are reported. The model based on the TC descriptors was found to be the best, while the TS model was extremely poor.

High Color-Purity Green, Orange, and Red Light-Emitting Didoes Based on Chemically Functionalized Graphene Quantum Dots

NASA Astrophysics Data System (ADS)

Kwon, Woosung; Kim, Young-Hoon; Kim, Ji-Hee; Lee, Taehyung; Do, Sungan; Park, Yoonsang; Jeong, Mun Seok; Lee, Tae-Woo; Rhee, Shi-Woo

2016-04-01

Chemically derived graphene quantum dots (GQDs) to date have showed very broad emission linewidth due to many kinds of chemical bondings with different energy levels, which significantly degrades the color purity and color tunability. Here, we show that use of aniline derivatives to chemically functionalize GQDs generates new extrinsic energy levels that lead to photoluminescence of very narrow linewidths. We use transient absorption and time-resolved photoluminescence spectroscopies to study the electronic structures and related electronic transitions of our GQDs, which reveals that their underlying carrier dynamics is strongly related to the chemical properties of aniline derivatives. Using these functionalized GQDs as lumophores, we fabricate light-emitting didoes (LEDs) that exhibit green, orange, and red electroluminescence that has high color purity. The maximum current efficiency of 3.47 cd A-1 and external quantum efficiency of 1.28% are recorded with our LEDs; these are the highest values ever reported for LEDs based on carbon-nanoparticle phosphors. This functionalization of GQDs with aniline derivatives represents a new method to fabricate LEDs that produce natural color.

Characterization of heterocyclic rings through quantum chemical topology.

PubMed

Griffiths, Mark Z; Popelier, Paul L A

2013-07-22

Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of π-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of π-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.

Research progress on quantum informatics and quantum computation

NASA Astrophysics Data System (ADS)

Zhao, Yusheng

2018-03-01

Quantum informatics is an emerging interdisciplinary subject developed by the combination of quantum mechanics, information science, and computer science in the 1980s. The birth and development of quantum information science has far-reaching significance in science and technology. At present, the application of quantum information technology has become the direction of people’s efforts. The preparation, storage, purification and regulation, transmission, quantum coding and decoding of quantum state have become the hotspot of scientists and technicians, which have a profound impact on the national economy and the people’s livelihood, technology and defense technology. This paper first summarizes the background of quantum information science and quantum computer and the current situation of domestic and foreign research, and then introduces the basic knowledge and basic concepts of quantum computing. Finally, several quantum algorithms are introduced in detail, including Quantum Fourier transform, Deutsch-Jozsa algorithm, Shor’s quantum algorithm, quantum phase estimation.

Towards quantum chemistry on a quantum computer.

PubMed

Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

2010-02-01

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

Chemical and explosive detections using photo-acoustic effect and quantum cascade lasers

NASA Astrophysics Data System (ADS)

Choa, Fow-Sen

2013-12-01

Photoacoustic (PA) effect is a sensitive spectroscopic technique for chemical sensing. In recent years, with the development of quantum cascade lasers (QCLs), significant progress has been achieved for PA sensing applications. Using high-power, tunable mid-IR QCLs as laser sources, PA chemical sensor systems have demonstrated parts-pertrillion- level detection sensitivity. Many of these high sensitivity measurements were demonstrated locally in PA cells. Recently, we have demonstrated standoff PA detection of isopropanol vapor for more than 41 feet distance using a quantum cascade laser and a microphone with acoustic reflectors. We also further demonstrated solid phase TNT detections at a standoff distance of 8 feet. To further calibrate the detection sensitivity, we use nerve gas simulants that were generated and calibrated by a commercial vapor generator. Standoff detection of gas samples with calibrated concentration of 2.3 ppm was achieved at a detection distance of more than 2 feet. An extended detection distance up to 14 feet was observed for a higher gas concentration of 13.9 ppm. For field operations, array of microphones and microphone-reflector pairs can be utilized to achieve noise rejection and signal enhancement. We have experimentally demonstrated that the signal and noise spectra of the 4 microphone/4 reflector system with a combined SNR of 12.48 dB. For the 16-microphone and one reflector case, an SNR of 17.82 was achieved. These successful chemical sensing demonstrations will likely create new demands for widely tunable QCLs with ultralow threshold (for local fire-alarm size detection systems) and high-power (for standoff detection systems) performances.

Computations and interpretations: The growth of quantum chemistry, 1927-1967

NASA Astrophysics Data System (ADS)

Park, Buhm Soon

1999-10-01

This dissertation is a contribution to the historical study of scientific disciplines in the twentieth century. It seeks to examine the development of quantum chemistry during the four decades after its inception in 1927. This development was manifest in theories, tools, scientists, and institutions, all of which constituted the disciplinary identity of quantum chemistry. To characterize its identity, I deal with the origins of key ideas and concepts; the change of computational tools from desk calculators to digital computers; the formation of a network among research groups and individuals; and the institutionalization of annual meetings. The dissertation's thesis is three-fold. First, in the pre- World War II years, there were individual contributions to the development of theories in quantum chemistry, but the founding fathers worked in their disciplinary contexts of physics or chemistry with little interest in building a quantum chemistry community. Second, the introduction of electronic digital computers in the postwar years affected the resurgence of the ab initio approach-the attempt to solve the Schrödinger equation without recourse to empirical data-and also the emergence of a community of quantum chemists. But the use of computers did not give rise to a consensus over the aims, methods, or content of the discipline. Third, quantum chemistry exerted a significant influence upon the transformation of chemical education and research in general, thanks to ``chemical translators,'' who sought to explain the gist of quantum chemistry in a language that chemists could understand. In sum, quantum chemistry has been a discipline characterized by diverse traditions, and the whole of chemistry has been under the influence of computations and interpretations made by quantum chemists.

Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations.

PubMed

Arjunan, V; Kalaivani, M; Marchewka, M K; Mohan, S

2013-04-15

The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G(**), cc-pVDZ and 6-311++G(**) basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak OH···O and NH···O hydrogen bonds shows notable vibrational effects. Copyright © 2013 Elsevier B.V. All rights reserved.

Undergraduate chemistry students' conceptions of atomic structure, molecular structure and chemical bonding

NASA Astrophysics Data System (ADS)

Campbell, Erin Roberts

The process of chemical education should facilitate students' construction of meaningful conceptual structures about the concepts and processes of chemistry. It is evident, however, that students at all levels possess concepts that are inconsistent with currently accepted scientific views. The purpose of this study was to examine undergraduate chemistry students' conceptions of atomic structure, chemical bonding and molecular structure. A diagnostic instrument to evaluate students' conceptions of atomic and molecular structure was developed by the researcher. The instrument incorporated multiple-choice items and reasoned explanations based upon relevant literature and a categorical summarization of student responses (Treagust, 1988, 1995). A covalent bonding and molecular structure diagnostic instrument developed by Peterson and Treagust (1989) was also employed. The ex post facto portion of the study examined the conceptual understanding of undergraduate chemistry students using descriptive statistics to summarize the results obtained from the diagnostic instruments. In addition to the descriptive portion of the study, a total score for each student was calculated based on the combination of correct and incorrect choices made for each item. A comparison of scores obtained on the diagnostic instruments by the upper and lower classes of undergraduate students was made using a t-Test. This study also examined an axiomatic assumption that an understanding of atomic structure is important in understanding bonding and molecular structure. A Pearson Correlation Coefficient, ṟ, was calculated to provide a measure of the strength of this association. Additionally, this study gathered information regarding expectations of undergraduate chemistry students' understanding held by the chemical community. Two questionnaires were developed with items based upon the propositional knowledge statements used in the development of the diagnostic instruments. Subgroups of items from

Information transmission in microbial and fungal communication: from classical to quantum.

PubMed

Majumdar, Sarangam; Pal, Sukla

2018-06-01

Microbes have their own communication systems. Secretion and reception of chemical signaling molecules and ion-channels mediated electrical signaling mechanism are yet observed two special ways of information transmission in microbial community. In this article, we address the aspects of various crucial machineries which set the backbone of microbial cell-to-cell communication process such as quorum sensing mechanism (bacterial and fungal), quorum sensing regulated biofilm formation, gene expression, virulence, swarming, quorum quenching, role of noise in quorum sensing, mathematical models (therapy model, evolutionary model, molecular mechanism model and many more), synthetic bacterial communication, bacterial ion-channels, bacterial nanowires and electrical communication. In particular, we highlight bacterial collective behavior with classical and quantum mechanical approaches (including quantum information). Moreover, we shed a new light to introduce the concept of quantum synthetic biology and possible cellular quantum Turing test.

Quantum thermodynamics of general quantum processes.

PubMed

Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

2015-03-01

Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics.

Abstract quantum computing machines and quantum computational logics

NASA Astrophysics Data System (ADS)

Chiara, Maria Luisa Dalla; Giuntini, Roberto; Sergioli, Giuseppe; Leporini, Roberto

2016-06-01

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantum computing machine, whose different programs determine different quantum state machines. The computations of abstract quantum computing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantum computational logic.

Solar cells using quantum funnels.

PubMed

Kramer, Illan J; Levina, Larissa; Debnath, Ratan; Zhitomirsky, David; Sargent, Edward H

2011-09-14

Colloidal quantum dots offer broad tuning of semiconductor bandstructure via the quantum size effect. Devices involving a sequence of layers comprised of quantum dots selected to have different diameters, and therefore bandgaps, offer the possibility of funneling energy toward an acceptor. Here we report a quantum funnel that efficiently conveys photoelectrons from their point of generation toward an intended electron acceptor. Using this concept we build a solar cell that benefits from enhanced fill factor as a result of this quantum funnel. This concept addresses limitations on transport in soft condensed matter systems and leverages their advantages in large-area optoelectronic devices and systems.

Prediction of contaminant persistence in aqueous phase: a quantum chemical approach.

PubMed

Blotevogel, Jens; Mayeno, Arthur N; Sale, Tom C; Borch, Thomas

2011-03-15

At contaminated field sites where active remediation measures are not feasible, monitored natural attenuation is sometimes the only alternative for surface water or groundwater decontamination. However, due to slow degradation rates of some contaminants under natural conditions, attenuation processes and their performance assessment can take several years to decades to complete. Here, we apply quantum chemical calculations to predict contaminant persistence in the aqueous phase. For the test compound hexamethylphosphoramide (HMPA), P-N bond hydrolysis is the only thermodynamically favorable reaction that may lead to its degradation under reducing conditions. Through calculation of aqueous Gibbs free energies of activation for all potential reaction mechanisms, it is predicted that HMPA hydrolyzes via an acid-catalyzed mechanism at pH < 8.2, and an uncatalyzed mechanism at pH 8.2-8.5. The estimated half-lives of thousands to hundreds of thousands of years over the groundwater-typical pH range of 6.0 to 8.5 indicate that HMPA will be persistent in the absence of suitable oxidants. At pH 0, where the hydrolysis reaction is rapid enough to enable measurement, the experimentally determined rate constant and half-life are in excellent agreement with the predicted values. Since the quantum chemical methodology described herein can be applied to virtually any contaminant or reaction of interest, it is especially valuable for the prediction of persistence when slow reaction rates impede experimental investigations and appropriate QSARs are unavailable.

Biomimetic, Mild Chemical Synthesis of CdTe-GSH Quantum Dots with Improved Biocompatibility

PubMed Central

Pérez-Donoso, José M.; Monrás, Juan P.; Bravo, Denisse; Aguirre, Adam; Quest, Andrew F.; Osorio-Román, Igor O.; Aroca, Ricardo F.; Chasteen, Thomas G.; Vásquez, Claudio C.

2012-01-01

Multiple applications of nanotechnology, especially those involving highly fluorescent nanoparticles (NPs) or quantum dots (QDs) have stimulated the research to develop simple, rapid and environmentally friendly protocols for synthesizing NPs exhibiting novel properties and increased biocompatibility. In this study, a simple protocol for the chemical synthesis of glutathione (GSH)-capped CdTe QDs (CdTe-GSH) resembling conditions found in biological systems is described. Using only CdCl2, K2TeO3 and GSH, highly fluorescent QDs were obtained under pH, temperature, buffer and oxygen conditions that allow microorganisms growth. These CdTe-GSH NPs displayed similar size, chemical composition, absorbance and fluorescence spectra and quantum yields as QDs synthesized using more complicated and expensive methods. CdTe QDs were not freely incorporated into eukaryotic cells thus favoring their biocompatibility and potential applications in biomedicine. In addition, NPs entry was facilitated by lipofectamine, resulting in intracellular fluorescence and a slight increase in cell death by necrosis. Toxicity of the as prepared CdTe QDs was lower than that observed with QDs produced by other chemical methods, probably as consequence of decreased levels of Cd+2 and higher amounts of GSH. We present here the simplest, fast and economical method for CdTe QDs synthesis described to date. Also, this biomimetic protocol favors NPs biocompatibility and helps to establish the basis for the development of new, “greener” methods to synthesize cadmium-containing QDs. PMID:22292028

Exploiting Locality in Quantum Computation for Quantum Chemistry.

PubMed

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

Incorporation of Mn2+ into CdSe quantum dots by chemical bath co-deposition method for photovoltaic enhancement of quantum dot-sensitized solar cells

NASA Astrophysics Data System (ADS)

Zhang, Chenguang; Liu, Shaowen; Liu, Xingwei; Deng, Fei; Xiong, Yan; Tsai, Fang-Chang

2018-03-01

A photoelectric conversion efficiency (PCE) of 4.9% was obtained under 100 mW cm-2 illumination by quantum-dot-sensitized solar cells (QDSSCs) using a CdS/Mn : CdSe sensitizer. CdS quantum dots (QDs) were deposited on a TiO2 mesoporous oxide film by successive ionic layer absorption and reaction. Mn2+ doping into CdSe QDs is an innovative and simple method-chemical bath co-deposition, that is, mixing the Mn ion source with CdSe precursor solution for Mn : CdSe QD deposition. Compared with the CdS/CdSe sensitizer without Mn2+ incorporation, the PCE was increased from 3.4% to 4.9%. The effects of Mn2+ doping on the chemical, physical and photovoltaic properties of the QDSSCs were investigated by energy dispersive spectrometry, absorption spectroscopy, photocurrent density-voltage characteristics and electrochemical impedance spectroscopy. Mn-doped CdSe QDs in QDSSCs can obtain superior light absorption, faster electron transport and slower charge recombination than CdSe QDs.

Introduction to Quantum Information/Computing

DTIC Science & Technology

2005-06-01

SUBTITLE INTRODUCTION TO QUANTUM INFORMATION/COMPUTING 6. AUTHOR( S ) Peter J. Costianes 5. FUNDING NUMBERS C - N/A PE - 62702F PR...concept is an important concept in Quantum Mechanics and will be further applied later in this report. 2.8 Discrete Orthonormal Bases in F. 2.8.1...index i in defining the coordinates of the wavevector. Many quantum systems may be represented by both a continuous and discrete set of bases

Quantifying quantum coherence with quantum Fisher information.

PubMed

Feng, X N; Wei, L F

2017-11-14

Quantum coherence is one of the old but always important concepts in quantum mechanics, and now it has been regarded as a necessary resource for quantum information processing and quantum metrology. However, the question of how to quantify the quantum coherence has just been paid the attention recently (see, e.g., Baumgratz et al. PRL, 113. 140401 (2014)). In this paper we verify that the well-known quantum Fisher information (QFI) can be utilized to quantify the quantum coherence, as it satisfies the monotonicity under the typical incoherent operations and the convexity under the mixing of the quantum states. Differing from most of the pure axiomatic methods, quantifying quantum coherence by QFI could be experimentally testable, as the bound of the QFI is practically measurable. The validity of our proposal is specifically demonstrated with the typical phase-damping and depolarizing evolution processes of a generic single-qubit state, and also by comparing it with the other quantifying methods proposed previously.

Empirical, thermodynamic and quantum-chemical investigations of inclusion complexation between flavanones and (2-hydroxypropyl)-cyclodextrins.

PubMed

Liu, Benguo; Li, Wei; Nguyen, Tien An; Zhao, Jian

2012-09-15

The inclusion complexation of (2-hydroxypropyl)-cyclodextrins with flavanones was investigated by phase solubility measurements, as well as thermodynamic and quantum chemical methods. Inclusion complexes were formed between (2-hydroxypropyl)-α-cyclodextrin (HP-α-CD), (2-hydroxypropyl)-β-cyclodextrin (HP-β-CD), (2-hydroxypropyl)-γ-cyclodextrin (HP-γ-CD) and β-cyclodextrin (β-CD) and four flavanones (naringenin, naringin, hesperetin and dihydromyricetin) in aqueous solutions and their phase solubility was determined. For all the flavanones, the stability constants of their complexes formed with different CDs followed the rank order: HP-β-CD (MW 1540)>HP-β-CD (MW 1460)>HP-β-CD (MW 1380)>β-CD>HP-γ-CD>HP-α-CD. Experimental results and quantum chemical calculations showed that the ability of flavanones to form inclusion complex with (2-hydroxypropyl)-cyclodextrins was determined by both the steric effect and hydrophobicity of the flavanones. For flavanones that have similar molecular volumes, the hydrophobicity of the molecule was the main determining factor of its ability to form inclusion complexes with HP-β-CD, and the hydrophobicity parameter Log P is highly correlated with the stability constant of the complexes. Results of thermodynamic study demonstrated that hydrophobic interaction is the main driving force for the formation process of the flavanone-CD inclusion complexes. Quantum chemical analysis of the most active hydroxyl groups and HOMO (the highest occupied molecular orbital) showed that the B ring of the flavanones was most likely involved in hydrogen bonding with the side groups in the cavity of the CDs, through which the inclusion complex was stabilised. Copyright © 2012 Elsevier Ltd. All rights reserved.

A Teaching Sequence for Learning the Concept of Chemical Equilibrium in Secondary School Education

ERIC Educational Resources Information Center

Ghirardi, Marco; Marchetti, Fabio; Pettinari, Claudio; Regis, Alberto; Roletto, Ezio

2014-01-01

A novel didactic sequence is proposed for the teaching of chemical equilibrium. This teaching sequence takes into account the historical and epistemological evolution of the concept, the alternative conceptions and learning difficulties highlighted by teaching science and research in education, and the need to focus on both the students'…

Quantum Dot and Polymer Composite Cross-Reactive Array for Chemical Vapor Detection.

PubMed

Bright, Collin J; Nallon, Eric C; Polcha, Michael P; Schnee, Vincent P

2015-12-15

A cross-reactive chemical sensing array was made from CdSe Quantum Dots (QDs) and five different organic polymers by inkjet printing to create segmented fluorescent composite regions on quartz substrates. The sensor array was challenged with exposures from two sets of analytes, including one set of 14 different functionalized benzenes and one set of 14 compounds related to security concerns, including the explosives trinitrotoluene (TNT) and ammonium nitrate. The array was broadly responsive to analytes with different chemical functionalities due to the multiple sensing mechanisms that altered the QDs' fluorescence. The sensor array displayed excellent discrimination between members within both sets. Classification accuracy of more than 93% was achieved, including the complete discrimination of very similar dinitrobenzene isomers and three halogenated, substituted benzene compounds. The simple fabrication, broad responsivity, and high discrimination capacity of this type of cross-reactive array are ideal qualities for the development of sensors with excellent sensitivity to chemical and explosive threats while maintaining low false alarm rates.

From Common Sense Concepts to Scientifically Conditioned Concepts of Chemical Bonding: An Historical and Textbook Approach Designed to Address Learning and Teaching Issues at the Secondary School Level

ERIC Educational Resources Information Center

Croft, Michael; de Berg, Kevin

2014-01-01

This paper selects six key alternative conceptions identified in the literature on student understandings of chemical bonding and illustrates how a historical analysis and a textbook analysis can inform these conceptions and lead to recommendations for improving the teaching and learning of chemical bonding at the secondary school level. The…

Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

NASA Astrophysics Data System (ADS)

Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

2014-05-01

The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

NASA Astrophysics Data System (ADS)

Sotnikov, A. G.; Sereda, K. V.; Slyusarenko, Yu. V.

2017-01-01

Calculations of chemical potentials for ideal monatomic gases with Bose-Einstein and Fermi-Dirac statistics as functions of temperature, across the temperature region that is typical for the collective quantum degeneracy effect, are presented. Numerical calculations are performed without any additional approximations, and explicit dependences of the chemical potentials on temperature are constructed at a fixed density of gas particles. Approximate polynomial dependences of chemical potentials on temperature are obtained that allow for the results to be used in further studies without re-applying the involved numerical methods. The ease of using the obtained representations is demonstrated on examples of deformation of distribution for a population of energy states at low temperatures, and on the impact of quantum statistics (exchange interaction) on the equations of state for ideal gases and some of the thermodynamic properties thereof. The results of this study essentially unify two opposite limiting cases in an intermediate region that are used to describe the equilibrium states of ideal gases, which are well known from university courses on statistical physics, thus adding value from an educational point of view.

Quantum frames

NASA Astrophysics Data System (ADS)

Brown, Matthew J.

2014-02-01

The framework of quantum frames can help unravel some of the interpretive difficulties i the foundation of quantum mechanics. In this paper, I begin by tracing the origins of this concept in Bohr's discussion of quantum theory and his theory of complementarity. Engaging with various interpreters and followers of Bohr, I argue that the correct account of quantum frames must be extended beyond literal space-time reference frames to frames defined by relations between a quantum system and the exosystem or external physical frame, of which measurement contexts are a particularly important example. This approach provides superior solutions to key EPR-type measurement and locality paradoxes.

Quantum Chemical and Docking Insights into Bioavailability Enhancement of Curcumin by Piperine in Pepper.

PubMed

Patil, Vaishali M; Das, Sukanya; Balasubramanian, Krishnan

2016-05-26

We combine quantum chemical and molecular docking techniques to provide new insights into how piperine molecule in various forms of pepper enhances bioavailability of a number of drugs including curcumin in turmeric for which it increases its bioavailability by a 20-fold. We have carried out docking studies of quantum chemically optimized piperine structure binding to curcumin, CYP3A4 in cytochrome P450, p-Glycoprotein and UDP-glucuronosyltransferase (UGT), the enzyme responsible for glucuronosylation, which increases the solubility of curcumin. All of these studies establish that piperine binds to multiple sites on the enzymes and also intercalates with curcumin forming a hydrogen bonded complex with curcumin. The conjugated network of double bonds and the presence of multiple charge centers of piperine offer optimal binding sites for piperine to bind to enzymes such as UDP-GDH, UGT, and CYP3A4. Piperine competes for curcumin's intermolecular hydrogen bonding and its stacking propensity by hydrogen bonding with enolic proton of curcumin. This facilitates its metabolic transport, thereby increasing its bioavailability both through intercalation into curcumin layers through intermolecular hydrogen bonding, and by inhibiting enzymes that cause glucuronosylation of curcumin.

Towards a quantum internet

NASA Astrophysics Data System (ADS)

Dür, Wolfgang; Lamprecht, Raphael; Heusler, Stefan

2017-07-01

A long-range quantum communication network is among the most promising applications of emerging quantum technologies. We discuss the potential of such a quantum internet for the secure transmission of classical and quantum information, as well as theoretical and experimental approaches and recent advances to realize them. We illustrate the involved concepts such as error correction, teleportation or quantum repeaters and consider an approach to this topic based on catchy visualizations as a context-based, modern treatment of quantum theory at high school.

An investigation into the effective surface passivation of quantum dots by a photo-assisted chemical method

NASA Astrophysics Data System (ADS)

Joo, So-Yeong; Park, Hyun-Su; Kim, Do-yeon; Kim, Bum-Sung; Lee, Chan Gi; Kim, Woo-Byoung

2018-01-01

In this study, we have developed an effective amino passivation process for quantum dots (QDs) at room temperature and have investigated a passivation mechanism using a photo-assisted chemical method. As a result of the reverse reaction of the H2O molecules, the etching kinetics of the photo-assisted chemical method increased upon increasing the 3-amino-1-propanol (APOL)/H2O ratio of the etching solution. Photon-excited electron-hole pairs lead to strong bonding between the organic and surface atoms of the QDs, and results in an increase of the quantum yield (QY%). This passivation method is also applicable to CdSe/ZnSe core/shell structures of QDs, due to the passivation of mid-gap defects states at the interface. The QY% of the as-synthesized CdSe QDs is dramatically enhanced by the amino passivation from 37% to 75% and the QY% of the CdSe/ZnSe core/shell QDs is also improved by ˜28%.

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

PubMed

Eddy, Nnabuk O; Ibok, Udo J; Ebenso, Eno E; El Nemr, Ahmed; El Ashry, El Sayed H

2009-09-01

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

Dialysis, Albumin Binding, and Competitive Binding: A Laboratory Lesson Relating Three Chemical Concepts to Healthcare

ERIC Educational Resources Information Center

Domingo, Jennifer P.; Abualia, Mohammed; Barragan, Diana; Schroeder, Lianne; Wink, Donald J.; King, Maripat; Clark, Ginevra A.

2017-01-01

Introductory Chemistry laboratories must go beyond "cookbook" methods to illustrate how chemistry concepts apply to complex, real-world problems. In our case, we are preparing students to use their chemistry knowledge in the healthcare profession. The experiment described here explicitly models three important chemical concepts: dialysis…

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

PubMed

Svelle, Stian; Tuma, Christian; Rozanska, Xavier; Kerber, Torsten; Sauer, Joachim

2009-01-21

The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational methods. Density functional theory (DFT) with periodic boundary conditions (PBE functional) fails to describe the experimentally determined decrease of apparent energy barriers with the alkene size due to inadequate description of dispersion forces. Adding a damped dispersion term expressed as a parametrized sum over atom pair C(6) contributions leads to uniformly underestimated barriers due to self-interaction errors. A hybrid MP2:DFT scheme is presented that combines MP2 energy calculations on a series of cluster models of increasing size with periodic DFT calculations, which allows extrapolation to the periodic MP2 limit. Additionally, errors caused by the use of finite basis sets, contributions of higher order correlation effects, zero-point vibrational energy, and thermal contributions to the enthalpy were evaluated and added to the "periodic" MP2 estimate. This multistep approach leads to enthalpy barriers at 623 K of 104, 77, and 48 kJ/mol for ethene, propene, and t-2-butene, respectively, which deviate from the experimentally measured values by 0, +13, and +8 kJ/mol. Hence, enthalpy barriers can be calculated with near chemical accuracy, which constitutes significant progress in the quantum chemical modeling of reactions in heterogeneous catalysis in general and microporous zeolites in particular.

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.

PubMed

Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi

2011-05-10

We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

Graphene-based quantum Hall resistance standards grown by chemical vapor deposition on silicon carbide

NASA Astrophysics Data System (ADS)

Ribeiro-Palau, Rebeca; Lafont, Fabien; Kazazis, Dimitris; Michon, Adrien; Couturaud, Olivier; Consejo, Christophe; Jouault, Benoit; Poirier, Wilfrid; Schopfer, Felicien

2015-03-01

Replace GaAs-based quantum Hall resistance standards (GaAs-QHRS) by a more convenient one, based on graphene (Gr-QHRS), is an ongoing goal in metrology. The new Gr-QHRS are expected to work in less demanding experimental conditions than GaAs ones. It will open the way to a broad dissemination of quantum standards, potentially towards industrial end-users, and it will support the implementation of a new International System of Units based on fixed fundamental constants. Here, we present accurate quantum Hall resistance measurements in large graphene Hall bars, grown by the hybrid scalable technique of propane/hydrogen chemical vapor deposition (CVD) on silicon carbide (SiC). This new Gr-QHRS shows a relative accuracy of 1 ×10-9 of the Hall resistance under the lowest magnetic field ever achieved in graphene. These experimental conditions surpass those of the most wildely used GaAs-QHRS. These results confirm the promises of graphene for resistance metrology applications and emphasizes the quality of the graphene produced by the CVD on SiC for applications as demanding as the resistance metrology.

Incorporation of Mn2+ into CdSe quantum dots by chemical bath co-deposition method for photovoltaic enhancement of quantum dot-sensitized solar cells.

PubMed

Zhang, Chenguang; Liu, Shaowen; Liu, Xingwei; Deng, Fei; Xiong, Yan; Tsai, Fang-Chang

2018-03-01

A photoelectric conversion efficiency (PCE) of 4.9% was obtained under 100 mW cm -2 illumination by quantum-dot-sensitized solar cells (QDSSCs) using a CdS/Mn : CdSe sensitizer. CdS quantum dots (QDs) were deposited on a TiO 2 mesoporous oxide film by successive ionic layer absorption and reaction. Mn 2+ doping into CdSe QDs is an innovative and simple method-chemical bath co-deposition, that is, mixing the Mn ion source with CdSe precursor solution for Mn : CdSe QD deposition. Compared with the CdS/CdSe sensitizer without Mn 2+ incorporation, the PCE was increased from 3.4% to 4.9%. The effects of Mn 2+ doping on the chemical, physical and photovoltaic properties of the QDSSCs were investigated by energy dispersive spectrometry, absorption spectroscopy, photocurrent density-voltage characteristics and electrochemical impedance spectroscopy. Mn-doped CdSe QDs in QDSSCs can obtain superior light absorption, faster electron transport and slower charge recombination than CdSe QDs.

Incorporation of Mn2+ into CdSe quantum dots by chemical bath co-deposition method for photovoltaic enhancement of quantum dot-sensitized solar cells

PubMed Central

Zhang, Chenguang; Liu, Shaowen; Liu, Xingwei; Deng, Fei

2018-01-01

A photoelectric conversion efficiency (PCE) of 4.9% was obtained under 100 mW cm−2 illumination by quantum-dot-sensitized solar cells (QDSSCs) using a CdS/Mn : CdSe sensitizer. CdS quantum dots (QDs) were deposited on a TiO2 mesoporous oxide film by successive ionic layer absorption and reaction. Mn2+ doping into CdSe QDs is an innovative and simple method—chemical bath co-deposition, that is, mixing the Mn ion source with CdSe precursor solution for Mn : CdSe QD deposition. Compared with the CdS/CdSe sensitizer without Mn2+ incorporation, the PCE was increased from 3.4% to 4.9%. The effects of Mn2+ doping on the chemical, physical and photovoltaic properties of the QDSSCs were investigated by energy dispersive spectrometry, absorption spectroscopy, photocurrent density–voltage characteristics and electrochemical impedance spectroscopy. Mn-doped CdSe QDs in QDSSCs can obtain superior light absorption, faster electron transport and slower charge recombination than CdSe QDs. PMID:29657776

From Common Sense Concepts to Scientifically Conditioned Concepts of Chemical Bonding: An Historical and Textbook Approach Designed to Address Learning and Teaching Issues at the Secondary School Level

NASA Astrophysics Data System (ADS)

Croft, Michael; de Berg, Kevin

2014-09-01

This paper selects six key alternative conceptions identified in the literature on student understandings of chemical bonding and illustrates how a historical analysis and a textbook analysis can inform these conceptions and lead to recommendations for improving the teaching and learning of chemical bonding at the secondary school level. The historical analysis and the textbook analysis focus on the concepts of charge, octet, electron pair, ionic, covalent and metallic bonding. Finally, a table of recommendations is made for teacher and student in the light of four fundamental questions and the six alternative conceptions to enhance the quality of the curriculum resources available and the level of student engagement.

Determination of Students' Alternative Conceptions about Chemical Equilibrium: A Review of Research and the Case of Turkey

ERIC Educational Resources Information Center

Ozmen, Haluk

2008-01-01

This study aims to determine prospective science student teachers' alternative conceptions of the chemical equilibrium concept. A 13-item pencil and paper, two-tier multiple choice diagnostic instrument, the Test to Identify Students' Alternative Conceptions (TISAC), was developed and administered to 90 second-semester science student teachers…

Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

PubMed

Ho, Junming; Zwicker, Vincent E; Yuen, Karen K Y; Jolliffe, Katrina A

2017-10-06

Robust quantum chemical methods are employed to predict the pK a 's of several families of dual hydrogen-bonding organocatalysts/anion receptors, including deltamides and croconamides as well as their thio derivatives. The average accuracy of these predictions is ∼1 pK a unit and allows for a comparison of the acidity between classes of receptors and for quantitative studies of substituent effects. These computational insights further explain the relationship between pK a and chloride anion affinity of these receptors that will be important for designing future anion receptors and organocatalysts.

Experimental and quantum-chemical studies on the three-particle fragmentation of neutral triatomic hydrogen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galster, Ulrich; Baumgartner, Frank; Mueller, Ulrich

2005-12-15

Dissociation of well-defined H{sub 3} Rydberg states into three ground state hydrogen atoms reveals characteristic correlation patterns in the center-of-mass motion of the three fragments. We present an extensive experimental dataset of momentum correlation maps for all lower Rydberg states of H{sub 3} and D{sub 3}. In particular the states with principal quantum number n=2 feature simple correlation patterns with regular occurence of mutual affinities. Energetically higher-lying states typically show more complex patterns which are unique for each state. Quantum-chemical calculations on adiabatic potential energy surfaces of H{sub 3} Rydberg states are presented to illuminate the likely origin of thesemore » differences. We discuss the likely dissociation mechanisms and paths which are responsible for the observed continuum correlation.« less

Basic concepts of quantum interference and electron transport in single-molecule electronics.

PubMed

Lambert, C J

2015-02-21

This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules. The key quantity of interest is the transmission coefficient T(E), which yields the electrical conductance, current-voltage relations, the thermopower S and the thermoelectric figure of merit ZT of single-molecule devices. Since T(E) is strongly affected by quantum interference (QI), three manifestations of QI in single-molecules are discussed, namely Mach-Zehnder interferometry, Breit-Wigner resonances and Fano resonances. A simple MATLAB code is provided, which allows the novice reader to explore QI in multi-branched structures described by a tight-binding (Hückel) Hamiltonian. More generally, the strengths and limitations of materials-specific transport modelling based on density functional theory are discussed.

Catalysis of heat-to-work conversion in quantum machines

PubMed Central

Ghosh, A.; Latune, C. L.; Davidovich, L.; Kurizki, G.

2017-01-01

We propose a hitherto-unexplored concept in quantum thermodynamics: catalysis of heat-to-work conversion by quantum nonlinear pumping of the piston mode which extracts work from the machine. This concept is analogous to chemical reaction catalysis: Small energy investment by the catalyst (pump) may yield a large increase in heat-to-work conversion. Since it is powered by thermal baths, the catalyzed machine adheres to the Carnot bound, but may strongly enhance its efficiency and power compared with its noncatalyzed counterparts. This enhancement stems from the increased ability of the squeezed piston to store work. Remarkably, the fraction of piston energy that is convertible into work may then approach unity. The present machine and its counterparts powered by squeezed baths share a common feature: Neither is a genuine heat engine. However, a squeezed pump that catalyzes heat-to-work conversion by small investment of work is much more advantageous than a squeezed bath that simply transduces part of the work invested in its squeezing into work performed by the machine. PMID:29087326

Catalysis of heat-to-work conversion in quantum machines

NASA Astrophysics Data System (ADS)

Ghosh, A.; Latune, C. L.; Davidovich, L.; Kurizki, G.

2017-11-01

We propose a hitherto-unexplored concept in quantum thermodynamics: catalysis of heat-to-work conversion by quantum nonlinear pumping of the piston mode which extracts work from the machine. This concept is analogous to chemical reaction catalysis: Small energy investment by the catalyst (pump) may yield a large increase in heat-to-work conversion. Since it is powered by thermal baths, the catalyzed machine adheres to the Carnot bound, but may strongly enhance its efficiency and power compared with its noncatalyzed counterparts. This enhancement stems from the increased ability of the squeezed piston to store work. Remarkably, the fraction of piston energy that is convertible into work may then approach unity. The present machine and its counterparts powered by squeezed baths share a common feature: Neither is a genuine heat engine. However, a squeezed pump that catalyzes heat-to-work conversion by small investment of work is much more advantageous than a squeezed bath that simply transduces part of the work invested in its squeezing into work performed by the machine.

Catalysis of heat-to-work conversion in quantum machines.

PubMed

Ghosh, A; Latune, C L; Davidovich, L; Kurizki, G

2017-11-14

We propose a hitherto-unexplored concept in quantum thermodynamics: catalysis of heat-to-work conversion by quantum nonlinear pumping of the piston mode which extracts work from the machine. This concept is analogous to chemical reaction catalysis: Small energy investment by the catalyst (pump) may yield a large increase in heat-to-work conversion. Since it is powered by thermal baths, the catalyzed machine adheres to the Carnot bound, but may strongly enhance its efficiency and power compared with its noncatalyzed counterparts. This enhancement stems from the increased ability of the squeezed piston to store work. Remarkably, the fraction of piston energy that is convertible into work may then approach unity. The present machine and its counterparts powered by squeezed baths share a common feature: Neither is a genuine heat engine. However, a squeezed pump that catalyzes heat-to-work conversion by small investment of work is much more advantageous than a squeezed bath that simply transduces part of the work invested in its squeezing into work performed by the machine.

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

NASA Astrophysics Data System (ADS)

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).

Teaching of Chemical Bonding: A Study of Swedish and South African Students' Conceptions of Bonding

ERIC Educational Resources Information Center

Nimmermark, Anders; Ohrstrom, Lars; Mårtensson, Jerker; Davidowitz, Bette

2016-01-01

Almost 700 Swedish and South African students from the upper secondary school and first-term chemistry university level responded to our survey on concepts of chemical bonding. The national secondary school curricula and most common textbooks for both countries were also surveyed and compared for their content on chemical bonding. Notable…

Concept Attainment Teaching Methodology (CATM)--An Effective Approach for Training Workers on Chemicals Health Hazards

ERIC Educational Resources Information Center

Suleiman, Abdulqadir Mohamad

2016-01-01

Workers handling chemicals need to understand the risk to health involved in their work, and this requires training. In this study effectivity of concept attainment teaching methodology (CATM) as training strategy for cleaning workers was assessed. CATM was used to train workers on chemicals information and health hazards. Pictures, illustrations,…

Quantum chemical determination of young?s modulus of lignin. Calculations on ß-O-4' model compound

Treesearch

Thomas Elder

2007-01-01

The calculation of Young?s modulus of lignin has been examined by subjecting a dimeric model compound to strain, coupled with the determination of energy and stress. The computational results, derived from quantum chemical calculations, are in agreement with available experimental results. Changes in geometry indicate that modifications in dihedral angles occur in...

Darwinism in quantum systems?

NASA Astrophysics Data System (ADS)

Iqbal, A.; Toor, A. H.

2002-03-01

We investigate the role of quantum mechanical effects in the central stability concept of evolutionary game theory, i.e., an evolutionarily stable strategy (ESS). Using two and three-player symmetric quantum games we show how the presence of quantum phenomenon of entanglement can be crucial to decide the course of evolutionary dynamics in a population of interacting individuals.

Quantum memristors

DOE PAGES

Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; ...

2016-07-06

Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantummore » regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.« less

New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

PubMed

Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

2017-11-01

Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

PubMed

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

PubMed

Siegbahn, Per E M; Himo, Fahmi

2009-06-01

The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

Quantum chemistry simulation on quantum computers: theories and experiments.

PubMed

Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Strategies Reported Used by Instructors to Address Student Alternate Conceptions in Chemical Equilibrium

ERIC Educational Resources Information Center

Piquette, Jeff S.; Heikkinen, Henry W.

2005-01-01

This study explores general-chemistry instructors' awareness of and ability to identify and address common student learning obstacles in chemical equilibrium. Reported instructor strategies directed at remediating student alternate conceptions were investigated and compared with successful, literature-based conceptual change methods. Fifty-two…

Quantum Approach to Informatics

NASA Astrophysics Data System (ADS)

Stenholm, Stig; Suominen, Kalle-Antti

2005-08-01

An essential overview of quantum information Information, whether inscribed as a mark on a stone tablet or encoded as a magnetic domain on a hard drive, must be stored in a physical object and thus made subject to the laws of physics. Traditionally, information processing such as computation occurred in a framework governed by laws of classical physics. However, information can also be stored and processed using the states of matter described by non-classical quantum theory. Understanding this quantum information, a fundamentally different type of information, has been a major project of physicists and information theorists in recent years, and recent experimental research has started to yield promising results. Quantum Approach to Informatics fills the need for a concise introduction to this burgeoning new field, offering an intuitive approach for readers in both the physics and information science communities, as well as in related fields. Only a basic background in quantum theory is required, and the text keeps the focus on bringing this theory to bear on contemporary informatics. Instead of proofs and other highly formal structures, detailed examples present the material, making this a uniquely accessible introduction to quantum informatics. Topics covered include: * An introduction to quantum information and the qubit * Concepts and methods of quantum theory important for informatics * The application of information concepts to quantum physics * Quantum information processing and computing * Quantum gates * Error correction using quantum-based methods * Physical realizations of quantum computing circuits A helpful and economical resource for understanding this exciting new application of quantum theory to informatics, Quantum Approach to Informatics provides students and researchers in physics and information science, as well as other interested readers with some scientific background, with an essential overview of the field.

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

PubMed

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

PubMed Central

Christensen, Anders S.; Linnet, Troels E.; Borg, Mikael; Boomsma, Wouter; Lindorff-Larsen, Kresten; Hamelryck, Thomas; Jensen, Jan H.

2013-01-01

We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level QM results obtained for a small protein with an RMSD of 0.25 ppm (r = 0.94). ProCS is interfaced with the PHAISTOS protein simulation program and is used to infer statistical protein ensembles that reflect experimentally measured amide proton chemical shift values. Such chemical shift-based structural refinements, starting from high-resolution X-ray structures of Protein G, ubiquitin, and SMN Tudor Domain, result in average chemical shifts, hydrogen bond geometries, and trans-hydrogen bond (h3 JNC') spin-spin coupling constants that are in excellent agreement with experiment. We show that the structural sensitivity of the QM-based amide proton chemical shift predictions is needed to obtain this agreement. The ProCS method thus offers a powerful new tool for refining the structures of hydrogen bonding networks to high accuracy with many potential applications such as protein flexibility in ligand binding. PMID:24391900

Beable-guided quantum theories: Generalizing quantum probability laws

NASA Astrophysics Data System (ADS)

Kent, Adrian

2013-02-01

Beable-guided quantum theories (BGQT) are generalizations of quantum theory, inspired by Bell's concept of beables. They modify the quantum probabilities for some specified set of fundamental events, histories, or other elements of quasiclassical reality by probability laws that depend on the realized configuration of beables. For example, they may define an additional probability weight factor for a beable configuration, independent of the quantum dynamics. Beable-guided quantum theories can be fitted to observational data to provide foils against which to compare explanations based on standard quantum theory. For example, a BGQT could, in principle, characterize the effects attributed to dark energy or dark matter, or any other deviation from the predictions of standard quantum dynamics, without introducing extra fields or a cosmological constant. The complexity of the beable-guided theory would then parametrize how far we are from a standard quantum explanation. Less conservatively, we give reasons for taking suitably simple beable-guided quantum theories as serious phenomenological theories in their own right. Among these are the possibility that cosmological models defined by BGQT might in fact fit the empirical data better than any standard quantum explanation, and the fact that BGQT suggest potentially interesting nonstandard ways of coupling quantum matter to gravity.

Quantum neurophysics: From non-living matter to quantum neurobiology and psychopathology.

PubMed

Tarlacı, Sultan; Pregnolato, Massimo

2016-05-01

The concepts of quantum brain, quantum mind and quantum consciousness have been increasingly gaining currency in recent years, both in scientific papers and in the popular press. In fact, the concept of the quantum brain is a general framework. Included in it are basically four main sub-headings. These are often incorrectly used interchangeably. The first of these and the one which started the quantum mind/consciousness debate was the place of consciousness in the problem of measurement in quantum mechanics. Debate on the problem of quantum measurement and about the place of the conscious observer has lasted almost a century. One solution to this problem is that the participation of a conscious observer in the experiment will radically change our understanding of the universe and our relationship with the outside world. The second topic is that of quantum biology. This topic has become a popular field of research, especially in the last decade. It concerns whether or not the rules of quantum physics operate in biological structures. It has been shown in the latest research on photosynthesis, the sense of smell and magnetic direction finding in animals that the laws of quantum physics may operate in warm-wet-noisy biological structures. The third sub-heading is quantum neurobiology. This topic has not yet gained wide acceptance and is still in its early stages. Its primary purpose is directed to understand whether the laws of quantum physics are effective in the biology of the nervous system or not. A further step in brain neurobiology, toward the understanding of consciousness formation, is the research of quantum laws effects upon neural network functions. The fourth and final topic is quantum psychopathology. This topic takes its basis and its support from quantum neurobiology. It comes from the idea that if quantum physics is involved in the normal working of the brain, diseased conditions of the brain such as depression, anxiety, dementia, schizophrenia and

Physical Concepts and Mathematical Symbols

NASA Astrophysics Data System (ADS)

Grelland, Hans Herlof

2007-12-01

According to traditional empiricist philosophy of science, concepts and meaning grow out of sense experience, and the mathematical structure of a physical theory is nothing but a formalisation of a given meaning-content. This view seems to work well in classical mechanics. But it breaks down in quantum physics, where we have a self-supported mathematical structure which resists any conceptual or pictorial interpretation in the traditional sense. Thus, traditional empiricism is flawed. Quantum physics teaches us that mathematics is a language in itself which extends beyond ordinary language. To understand the meaning of this extended language, we have to explore how new concepts and intuitions grow out of mathematics, not the other way around. The symbolic structure is prior to its meaning. This point of view is called linguistic empiricism, to stress that the connection with experience is still crucial. As cases, I compare the concept of stiffness in classical mechanics and the concept of electron density in quantum mechanics. The last case demonstrates that the wave function has a richer interpretation than the probabilistic one concerning measurement of position.

Increasing complexity with quantum physics.

PubMed

Anders, Janet; Wiesner, Karoline

2011-09-01

We argue that complex systems science and the rules of quantum physics are intricately related. We discuss a range of quantum phenomena, such as cryptography, computation and quantum phases, and the rules responsible for their complexity. We identify correlations as a central concept connecting quantum information and complex systems science. We present two examples for the power of correlations: using quantum resources to simulate the correlations of a stochastic process and to implement a classically impossible computational task.

A Review of Chemical Bonding Studies: Needs, Aims, Methods of Exploring Students' Conceptions, General Knowledge Claims and Students' Alternative Conceptions

ERIC Educational Resources Information Center

Unal, Suat; Calik, Muammer; Ayas, Alipasa; Coll, Richard K.

2006-01-01

The present paper presents a detailed thematic review of chemical bonding studies. To achieve this, a matrix is developed to summarize and present the findings by focusing on insights derived from the related studies. The matrix incorporates the following themes: needs, aims, methods of exploring students' conceptions, general knowledge claims,…

The quantum dynamics of electronically nonadiabatic chemical reactions

NASA Technical Reports Server (NTRS)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

Quantum sensing with arbitrary frequency resolution

NASA Astrophysics Data System (ADS)

Boss, J. M.; Cujia, K. S.; Zopes, J.; Degen, C. L.

2017-05-01

Quantum sensing takes advantage of well-controlled quantum systems for performing measurements with high sensitivity and precision. We have implemented a concept for quantum sensing with arbitrary frequency resolution, independent of the qubit probe and limited only by the stability of an external synchronization clock. Our concept makes use of quantum lock-in detection to continuously probe a signal of interest. Using the electronic spin of a single nitrogen-vacancy center in diamond, we demonstrate detection of oscillating magnetic fields with a frequency resolution of 70 microhertz over a megahertz bandwidth. The continuous sampling further guarantees an enhanced sensitivity, reaching a signal-to-noise ratio in excess of 104 for a 170-nanotesla test signal measured during a 1-hour interval. Our technique has applications in magnetic resonance spectroscopy, quantum simulation, and sensitive signal detection.

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

PubMed

Eddy, Nnabuk O; Ita, Benedict I

2011-02-01

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).

Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

PubMed

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.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile

NASA Astrophysics Data System (ADS)

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K.; Kant, Rajni; Khajuria, Yugal

2015-04-01

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800 nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.

Quantum communication complexity using the quantum Zeno effect

NASA Astrophysics Data System (ADS)

Tavakoli, Armin; Anwer, Hammad; Hameedi, Alley; Bourennane, Mohamed

2015-07-01

The quantum Zeno effect (QZE) is the phenomenon in which the unitary evolution of a quantum state is suppressed, e.g., due to frequent measurements. Here, we investigate the use of the QZE in a class of communication complexity problems (CCPs). Quantum entanglement is known to solve certain CCPs beyond classical constraints. However, recent developments have yielded CCPs for which superclassical results can be obtained using only communication of a single d -level quantum state (qudit) as a resource. In the class of CCPs considered here, we show quantum reduction of complexity in three ways: using (i) entanglement and the QZE, (ii) a single qudit and the QZE, and (iii) a single qudit. We have performed a proof of concept experimental demonstrations of three party CCP protocol based on single-qubit communication with and without QZE.

Testing Nonassociative Quantum Mechanics.

PubMed

Bojowald, Martin; Brahma, Suddhasattwa; Büyükçam, Umut

2015-11-27

The familiar concepts of state vectors and operators in quantum mechanics rely on associative products of observables. However, these notions do not apply to some exotic systems such as magnetic monopoles, which have long been known to lead to nonassociative algebras. Their quantum physics has remained obscure. This Letter presents the first derivation of potentially testable physical results in nonassociative quantum mechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantum mechanics with standard magnetic fields.

Introduction to Quantum Intelligence

NASA Technical Reports Server (NTRS)

Zak, Michail

1996-01-01

An impact of ideas associated with the concept of a hypothetical quantum computer upon classical computing is analyzed. Two fundamental properties of quantum computing: direct simulations of probabilities, and influence between different branches of probabilistic scenarios, as well as their classical versions, are discussed.

Dynamical quantum phase transitions: a review

NASA Astrophysics Data System (ADS)

Heyl, Markus

2018-05-01

Quantum theory provides an extensive framework for the description of the equilibrium properties of quantum matter. Yet experiments in quantum simulators have now opened up a route towards the generation of quantum states beyond this equilibrium paradigm. While these states promise to show properties not constrained by equilibrium principles, such as the equal a priori probability of the microcanonical ensemble, identifying the general properties of nonequilibrium quantum dynamics remains a major challenge, especially in view of the lack of conventional concepts such as free energies. The theory of dynamical quantum phase transitions attempts to identify such general principles by lifting the concept of phase transitions to coherent quantum real-time evolution. This review provides a pedagogical introduction to this field. Starting from the general setting of nonequilibrium dynamics in closed quantum many-body systems, we give the definition of dynamical quantum phase transitions as phase transitions in time with physical quantities becoming nonanalytic at critical times. We summarize the achieved theoretical advances as well as the first experimental observations, and furthermore provide an outlook to major open questions as well as future directions of research.

Dynamical quantum phase transitions: a review.

PubMed

Heyl, Markus

2018-05-01

Quantum theory provides an extensive framework for the description of the equilibrium properties of quantum matter. Yet experiments in quantum simulators have now opened up a route towards the generation of quantum states beyond this equilibrium paradigm. While these states promise to show properties not constrained by equilibrium principles, such as the equal a priori probability of the microcanonical ensemble, identifying the general properties of nonequilibrium quantum dynamics remains a major challenge, especially in view of the lack of conventional concepts such as free energies. The theory of dynamical quantum phase transitions attempts to identify such general principles by lifting the concept of phase transitions to coherent quantum real-time evolution. This review provides a pedagogical introduction to this field. Starting from the general setting of nonequilibrium dynamics in closed quantum many-body systems, we give the definition of dynamical quantum phase transitions as phase transitions in time with physical quantities becoming nonanalytic at critical times. We summarize the achieved theoretical advances as well as the first experimental observations, and furthermore provide an outlook to major open questions as well as future directions of research.

Analysis of quantum information processors using quantum metrology

NASA Astrophysics Data System (ADS)

Kandula, Mark J.; Kok, Pieter

2018-06-01

Physical implementations of quantum information processing devices are generally not unique, and we are faced with the problem of choosing the best implementation. Here, we consider the sensitivity of quantum devices to variations in their different components. To measure this, we adopt a quantum metrological approach and find that the sensitivity of a device to variations in a component has a particularly simple general form. We use the concept of cost functions to establish a general practical criterion to decide between two different physical implementations of the same quantum device consisting of a variety of components. We give two practical examples of sensitivities of quantum devices to variations in beam splitter transmittivities: the Knill-Laflamme-Milburn (KLM) and reverse nonlinear sign gates for linear optical quantum computing with photonic qubits, and the enhanced optical Bell detectors by Grice and Ewert and van Loock. We briefly compare the sensitivity to the diamond distance and find that the latter is less suited for studying the behavior of components embedded within the larger quantum device.

Entanglement in Quantum-Classical Hybrid

NASA Technical Reports Server (NTRS)

Zak, Michail

2011-01-01

It is noted that the phenomenon of entanglement is not a prerogative of quantum systems, but also occurs in other, non-classical systems such as quantum-classical hybrids, and covers the concept of entanglement as a special type of global constraint imposed upon a broad class of dynamical systems. Application of hybrid systems for physics of life, as well as for quantum-inspired computing, has been outlined. In representing the Schroedinger equation in the Madelung form, there is feedback from the Liouville equation to the Hamilton-Jacobi equation in the form of the quantum potential. Preserving the same topology, the innovators replaced the quantum potential with other types of feedback, and investigated the property of these hybrid systems. A function of probability density has been introduced. Non-locality associated with a global geometrical constraint that leads to an entanglement effect was demonstrated. Despite such a quantum like characteristic, the hybrid can be of classical scale and all the measurements can be performed classically. This new emergence of entanglement sheds light on the concept of non-locality in physics.

Quantum Social Science

NASA Astrophysics Data System (ADS)

Haven, Emmanuel; Khrennikov, Andrei

2013-01-01

Preface; Part I. Physics Concepts in Social Science? A Discussion: 1. Classical, statistical and quantum mechanics: all in one; 2. Econophysics: statistical physics and social science; 3. Quantum social science: a non-mathematical motivation; Part II. Mathematics and Physics Preliminaries: 4. Vector calculus and other mathematical preliminaries; 5. Basic elements of quantum mechanics; 6. Basic elements of Bohmian mechanics; Part III. Quantum Probabilistic Effects in Psychology: Basic Questions and Answers: 7. A brief overview; 8. Interference effects in psychology - an introduction; 9. A quantum-like model of decision making; Part IV. Other Quantum Probabilistic Effects in Economics, Finance and Brain Sciences: 10. Financial/economic theory in crisis; 11. Bohmian mechanics in finance and economics; 12. The Bohm-Vigier Model and path simulation; 13. Other applications to economic/financial theory; 14. The neurophysiological sources of quantum-like processing in the brain; Conclusion; Glossary; Index.

Epitaxial Zn quantum dots coherently grown on Si(1 1 1): growth mechanism, nonlinear optical and chemical states analyses

NASA Astrophysics Data System (ADS)

Huang, Bo-Jia; Kao, Li-Chi; Brahma, Sanjaya; Jeng, Yu-En; Chiu, Shang-Jui; Ku, Ching-Shun; Lo, Kuang-Yao

2017-05-01

Oxide- and defect-free metal/semiconductor interface is important to improve Ohmic contact for the suppression of electron scattering and the avoidance of an extrinsic surface state in estimating the barrier of the Schottky contact at the nanodevice interface. This study reports the growth mechanism of Zn quantum dots coherently grown on Si(1 1 1) and the physical phenomena of the crystalline, nonlinear optics, and the chemical states of Zn quantum dots. Epitaxial Zn quantum dots were coherently formed on a non-oxide Si(1 1 1) surface through the liquid- to solid-phase transformation as a result of pattern matching between the Zn(0 0 2) and Si(1 1 1) surfaces. The growth mechanism of constrained Zn quantum dots grown through strategic magnetron radio frequency sputtering is complex. Some factors, such as substrate temperature, hydrogen gas flow, and negative DC bias, influence the configuration of epitaxial Zn quantum dots. In particular, hydrogen gas plays an important role in reducing the ZnO+ and native oxide that is bombarded by accelerated ions, thereby enhancing the Zn ion surface diffusion. The reduction reaction can be inspected by distinguishing the chemical states of ZnO/Zn quantum dots from natural oxidation or the states of Zn 3d through the analysis of x-ray absorption near the edge structure spectrum. The complex growth mechanism can be systematically understood by analyzing a noncancelled anisotropic 3 m dipole from reflective second harmonic generation and inspecting the evolution between the Zn(0 0 2) and Zn(1 1 1) peaks of the collective ZnO/Zn quantum dots in synchrotron XRD.

Private quantum computation: an introduction to blind quantum computing and related protocols

NASA Astrophysics Data System (ADS)

Fitzsimons, Joseph F.

2017-06-01

Quantum technologies hold the promise of not only faster algorithmic processing of data, via quantum computation, but also of more secure communications, in the form of quantum cryptography. In recent years, a number of protocols have emerged which seek to marry these concepts for the purpose of securing computation rather than communication. These protocols address the task of securely delegating quantum computation to an untrusted device while maintaining the privacy, and in some instances the integrity, of the computation. We present a review of the progress to date in this emerging area.

Use of external cavity quantum cascade laser compliance voltage in real-time trace gas sensing of multiple chemicals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, Mark C.; Taubman, Matthew S.; Kriesel, Jason M.

2015-02-08

We describe a prototype trace gas sensor designed for real-time detection of multiple chemicals. The sensor uses an external cavity quantum cascade laser (ECQCL) swept over its tuning range of 940-1075 cm-1 (9.30-10.7 µm) at a 10 Hz repetition rate.

Quantum chemical characterization of zwitterionic structures: Supramolecular complexes for modifying the wettability of oil-water-limestone system.

PubMed

Lopez-Chavez, Ernesto; Garcia-Quiroz, Alberto; Gonzalez-Garcia, Gerardo; Orozco-Duran, Gabriela E; Zamudio-Rivera, Luis S; Martinez-Magadan, José M; Buenrostro-Gonzalez, Eduardo; Hernandez-Altamirano, Raul

2014-06-01

In this work, we present a quantum chemical study pertaining to some supramolecular complexes acting as wettability modifiers of oil-water-limestone system. The complexes studied are derived from zwitterionic liquids of the types N'-alkyl-bis, N-alquenil, N-cycloalkyl, N-amyl-bis-beta amino acid or salts acting as sparkling agents. We studied two molecules of zwitterionic liquids (ZL10 and ZL13), HOMO and LUMO levels, and the energy gap between them, were calculated, as well as the electron affinity (EA) and ionization potential (IP), chemical potential, chemical hardness, chemical electrophilicity index and selectivity descriptors such Fukui indices. In this work, electrochemical comparison was realized with cocamidopropyl betaine (CPB), which is a structure zwitterionic liquid type, nowadays widely applied in enhanced recovery processes. Copyright © 2014 Elsevier Inc. All rights reserved.

Quantum subsystems: Exploring the complementarity of quantum privacy and error correction

NASA Astrophysics Data System (ADS)

Jochym-O'Connor, Tomas; Kribs, David W.; Laflamme, Raymond; Plosker, Sarah

2014-09-01

This paper addresses and expands on the contents of the recent Letter [Phys. Rev. Lett. 111, 030502 (2013), 10.1103/PhysRevLett.111.030502] discussing private quantum subsystems. Here we prove several previously presented results, including a condition for a given random unitary channel to not have a private subspace (although this does not mean that private communication cannot occur, as was previously demonstrated via private subsystems) and algebraic conditions that characterize when a general quantum subsystem or subspace code is private for a quantum channel. These conditions can be regarded as the private analog of the Knill-Laflamme conditions for quantum error correction, and we explore how the conditions simplify in some special cases. The bridge between quantum cryptography and quantum error correction provided by complementary quantum channels motivates the study of a new, more general definition of quantum error-correcting code, and we initiate this study here. We also consider the concept of complementarity for the general notion of a private quantum subsystem.

Persistent mobility edges and anomalous quantum diffusion in order-disorder separated quantum films

NASA Astrophysics Data System (ADS)

Zhong, Jianxin; Stocks, G. Malcolm

2007-01-01

A concept of order-disorder separated quantum films is proposed for the design of ultrathin quantum films of a few atomic layers thick with unconventional transport properties. The concept is demonstrated through studying an atomic bilayer comprised of an ordered layer and a disordered layer. Without the disordered layer or the ordered layer, the system is a conducting two-dimensional (2D) crystal or an insulating disordered 2D electron system. Without the order-disorder phase separation, a disordered bilayer is insulating under large disorder. In an order-disorder separated atomic bilayer, however, we show that the system behaves remarkably different from conventional ordered or disordered electron systems, exhibiting metal-insulator transitions with persistent mobility edges and superdiffusive anomalous quantum diffusion.

Biomass as a Sustainable Energy Source: An Illustration of Chemical Engineering Thermodynamic Concepts

ERIC Educational Resources Information Center

Mohan, Marguerite A.; May, Nicole; Assaf-Anid, Nada M.; Castaldi, Marco J.

2006-01-01

The ever-increasing global demand for energy has sparked renewed interest within the engineering community in the study of sustainable alternative energy sources. This paper discusses a power generation system which uses biomass as "fuel" to illustrate the concepts taught to students taking a graduate level chemical engineering process…

Chemical potential and compressibility of quantum Hall bilayer excitons,.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skinner, Brian

2016-02-25

I consider a system of two parallel quantum Hall layers with total filling factor 0 or 1. When the distance between the layers is small enough, electrons and holes in opposite layers can form inter-layer excitons, which have a finite effective mass and interact via a dipole-dipole potential. I present results for the chemical potential u of the resulting bosonic system as a function of the exciton concentration n and the interlayer separation d. I show that both u and the interlayer capacitance have an unusual nonmonotonic dependence on d, owing to the interplay between an increasing dipole moment andmore » an increasing effective mass with increasing d. Finally, I discuss the transition between the superfluid and Wigner crystal phases, which is shown to occur at d x n-1/10. Results are derived first via simple intuitive arguments, and then verified with more careful analytic derivations and numeric calculations.« less

Quantum secret sharing for a general quantum access structure

NASA Astrophysics Data System (ADS)

Bai, Chen-Ming; Li, Zhi-Hui; Si, Meng-Meng; Li, Yong-Ming

2017-10-01

Quantum secret sharing is a procedure for sharing a secret among a number of participants such that only certain subsets of participants can collaboratively reconstruct it, which are called authorized sets. The quantum access structure of a secret sharing is a family of all authorized sets. Firstly, in this paper, we propose the concept of decomposition of quantum access structure to design a quantum secret sharing scheme. Secondly, based on a maximal quantum access structure (MQAS) [D. Gottesman, Phys. Rev. A 61, 042311 (2000)], we propose an algorithm to improve a MQAS and obtain an improved maximal quantum access structure (IMQAS). Then, we present a sufficient and necessary condition about IMQAS, which shows the relationship between the minimal authorized sets and the players. In accordance with properties, we construct an efficient quantum secret sharing scheme with a decomposition and IMQAS. A major advantage of these techniques is that it allows us to construct a method to realize a general quantum access structure. Finally, we present two kinds of quantum secret sharing schemes via the thought of concatenation or a decomposition of quantum access structure. As a consequence, we find that the application of these techniques allows us to save more quantum shares and reduces more cost than the existing scheme.

Is Case-Based Learning an Effective Teaching Strategy to Challenge Students' Alternative Conceptions regarding Chemical Kinetics?

ERIC Educational Resources Information Center

Yalcinkaya, Eylem; Tastan-Kirik, Ozgecan; Boz, Yezdan; Yildiran, Demet

2012-01-01

Background: Case-based learning (CBL) is simply teaching the concept to the students based on the cases. CBL involves a case, which is a scenario based on daily life, and study questions related to the case, which allows students to discuss their ideas. Chemical kinetics is one of the most difficult concepts for students in chemistry. Students…

Compensation effects in molecular interactions and the quantum chemical le Chatelier principle.

PubMed

Mezey, Paul G

2015-05-28

Components of molecular interactions and various changes in the components of total energy changes during molecular processes typically exhibit some degrees of compensation. This may be as prominent as the over 90% compensation of the electronic energy and nuclear repulsion energy components of the total energy in some conformational changes. Some of these compensations are enhanced by solvent effects. For various arrangements of ions in a solvent, however, not only compensation but also a formal, mutual enhancement between the electronic energy and nuclear repulsion energy components of the total energy may also occur, when the tools of nuclear charge variation are applied to establish quantum chemically rigorous energy inequalities.

A cross-disciplinary introduction to quantum annealing-based algorithms

NASA Astrophysics Data System (ADS)

Venegas-Andraca, Salvador E.; Cruz-Santos, William; McGeoch, Catherine; Lanzagorta, Marco

2018-04-01

A central goal in quantum computing is the development of quantum hardware and quantum algorithms in order to analyse challenging scientific and engineering problems. Research in quantum computation involves contributions from both physics and computer science; hence this article presents a concise introduction to basic concepts from both fields that are used in annealing-based quantum computation, an alternative to the more familiar quantum gate model. We introduce some concepts from computer science required to define difficult computational problems and to realise the potential relevance of quantum algorithms to find novel solutions to those problems. We introduce the structure of quantum annealing-based algorithms as well as two examples of this kind of algorithms for solving instances of the max-SAT and Minimum Multicut problems. An overview of the quantum annealing systems manufactured by D-Wave Systems is also presented.

Generalizing Prototype Theory: A Formal Quantum Framework

PubMed Central

Aerts, Diederik; Broekaert, Jan; Gabora, Liane; Sozzo, Sandro

2016-01-01

Theories of natural language and concepts have been unable to model the flexibility, creativity, context-dependence, and emergence, exhibited by words, concepts and their combinations. The mathematical formalism of quantum theory has instead been successful in capturing these phenomena such as graded membership, situational meaning, composition of categories, and also more complex decision making situations, which cannot be modeled in traditional probabilistic approaches. We show how a formal quantum approach to concepts and their combinations can provide a powerful extension of prototype theory. We explain how prototypes can interfere in conceptual combinations as a consequence of their contextual interactions, and provide an illustration of this using an intuitive wave-like diagram. This quantum-conceptual approach gives new life to original prototype theory, without however making it a privileged concept theory, as we explain at the end of our paper. PMID:27065436

From Chemical Forces to Chemical Rates: A Historical/Philosophical Foundation for the Teaching of Chemical Equilibrium

ERIC Educational Resources Information Center

Quilez, Juan

2009-01-01

With this paper, our main aim is to contribute to the realisation of the chemical reactivity concept, tracing the historical evolution of the concept of chemical affinity that eventually supported the concept of chemical equilibrium. We will concentrate on searching for the theoretical grounds of three key chemical equilibrium ideas: "incomplete…

Demonstration of a rapidly-swept external cavity quantum cascade laser for rapid and sensitive quantification of chemical mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brumfield, Brian E.; Taubman, Matthew S.; Phillips, Mark C.

2016-02-13

A rapidly-swept external cavity quantum cascade laser (ECQCL) system for fast open-path quantification of multiple chemicals and mixtures is presented. The ECQCL system is swept over its entire tuning range (>100 cm-1) at frequencies up to 200 Hz. At 200 Hz the wavelength tuning rate and spectral resolution are 2x104 cm-1/sec and < 0.2 cm-1, respectively. The capability of the current system to quantify changes in chemical concentrations on millesecond timescales is demonstrated at atmospheric pressure using an open-path multi-pass cell. The detection limits for chemicals ranged from ppb to ppm levels depending on the absorption cross-section.

One-way unlocalizable quantum discord

NASA Astrophysics Data System (ADS)

Xi, Zhengjun; Fan, Heng; Li, Yongming

2012-05-01

In this paper, we present the concept of the one-way unlocalizable quantum discord and investigate its properties. We provide a polygamy inequality for it in a tripartite pure quantum system of arbitrary dimension. Several tradeoff relations between the one-way unlocalizable quantum discord and other correlations are given. If the von Neumann measurement is made on a part of the system, we give two expressions of the one-way unlocalizable quantum discord in terms of partial distillable entanglement and quantum disturbance. Finally, we also provide a lower bound for bipartite shareability of quantum correlation beyond entanglement in a tripartite system.

The Nature of the Chemical Bond--1990.

ERIC Educational Resources Information Center

Ogilvie, J. F.

1990-01-01

Three aspects of quantum mechanics in modern chemistry are stressed: the fundamental structure of quantum mechanics as a basis of chemical applications, the relationship of quantum mechanics to atomic and molecular structure, and the consequent implications for chemical education. A list of 64 references is included. (CW)

Quantum entanglement in time

NASA Astrophysics Data System (ADS)

Nowakowski, Marcin

2017-05-01

In this paper we present a concept of quantum entanglement in time in a context of entangled consistent histories. These considerations are supported by presentation of necessary tools closely related to those acting on a space of spatial multipartite quantum states. We show that in similarity to monogamy of quantum entanglement in space, quantum entanglement in time is also endowed with this property for a particular history. Basing on these observations, we discuss further bounding of temporal correlations and derive analytically the Tsirelson bound implied by entangled histories for the Leggett-Garg inequalities.

Analysis of chemical concepts as the basic of virtual laboratory development and process science skills in solubility and solubility product subject

NASA Astrophysics Data System (ADS)

Syafrina, R.; Rohman, I.; Yuliani, G.

2018-05-01

This study aims to analyze the concept characteristics of solubility and solubility products that will serve as the basis for the development of virtual laboratory and students' science process skills. Characteristics of the analyzed concepts include concept definitions, concept attributes, and types of concepts. The concept analysis method uses concept analysis according to Herron. The results of the concept analysis show that there are twelve chemical concepts that become the prerequisite concept before studying the solubility and solubility and five core concepts that students must understand in the solubility and Solubility product. As many as 58.3% of the definitions of the concepts contained in high school textbooks support students' science process skills, the rest of the definition of the concept is memorized. Concept attributes that meet three levels of chemical representation and can be poured into a virtual laboratory have a percentage of 66.6%. Type of concept, 83.3% is a concept based on principle; and 16.6% concepts that state the process. Meanwhile, the science process skills that can be developed based on concept analysis are the ability to observe, calculate, measure, predict, interpret, hypothesize, apply, classify, and inference.

All-photonic quantum repeaters

PubMed Central

Azuma, Koji; Tamaki, Kiyoshi; Lo, Hoi-Kwong

2015-01-01

Quantum communication holds promise for unconditionally secure transmission of secret messages and faithful transfer of unknown quantum states. Photons appear to be the medium of choice for quantum communication. Owing to photon losses, robust quantum communication over long lossy channels requires quantum repeaters. It is widely believed that a necessary and highly demanding requirement for quantum repeaters is the existence of matter quantum memories. Here we show that such a requirement is, in fact, unnecessary by introducing the concept of all-photonic quantum repeaters based on flying qubits. In particular, we present a protocol based on photonic cluster-state machine guns and a loss-tolerant measurement equipped with local high-speed active feedforwards. We show that, with such all-photonic quantum repeaters, the communication efficiency scales polynomially with the channel distance. Our result paves a new route towards quantum repeaters with efficient single-photon sources rather than matter quantum memories. PMID:25873153

Hybrid quantum computing with ancillas

NASA Astrophysics Data System (ADS)

Proctor, Timothy J.; Kendon, Viv

2016-10-01

In the quest to build a practical quantum computer, it is important to use efficient schemes for enacting the elementary quantum operations from which quantum computer programs are constructed. The opposing requirements of well-protected quantum data and fast quantum operations must be balanced to maintain the integrity of the quantum information throughout the computation. One important approach to quantum operations is to use an extra quantum system - an ancilla - to interact with the quantum data register. Ancillas can mediate interactions between separated quantum registers, and by using fresh ancillas for each quantum operation, data integrity can be preserved for longer. This review provides an overview of the basic concepts of the gate model quantum computer architecture, including the different possible forms of information encodings - from base two up to continuous variables - and a more detailed description of how the main types of ancilla-mediated quantum operations provide efficient quantum gates.

Using Quantum Mechanics to Facilitate the Introduction of a Broad Range of Chemical Concepts to First-Year Undergraduate Students

ERIC Educational Resources Information Center

deSouza, Romualdo T.; Iyengar, Srinivasan S.

2013-01-01

A first-year undergraduate course that introduces students to chemistry through a conceptually detailed description of quantum mechanics is outlined. Quantization as arising from the confinement of a particle is presented and these ideas are used to introduce the reasons behind resonance, molecular orbital theory, degeneracy of electronic states,…

"Electronium": A Quantum Atomic Teaching Model.

ERIC Educational Resources Information Center

Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

2002-01-01

Outlines an alternative atomic model to the probability model, the descriptive quantum atomic model Electronium. Discusses the way in which it is intended to support students in learning quantum-mechanical concepts. (Author/MM)

Quantum Machine Learning

NASA Technical Reports Server (NTRS)

Biswas, Rupak

2018-01-01

Quantum computing promises an unprecedented ability to solve intractable problems by harnessing quantum mechanical effects such as tunneling, superposition, and entanglement. The Quantum Artificial Intelligence Laboratory (QuAIL) at NASA Ames Research Center is the space agency's primary facility for conducting research and development in quantum information sciences. QuAIL conducts fundamental research in quantum physics but also explores how best to exploit and apply this disruptive technology to enable NASA missions in aeronautics, Earth and space sciences, and space exploration. At the same time, machine learning has become a major focus in computer science and captured the imagination of the public as a panacea to myriad big data problems. In this talk, we will discuss how classical machine learning can take advantage of quantum computing to significantly improve its effectiveness. Although we illustrate this concept on a quantum annealer, other quantum platforms could be used as well. If explored fully and implemented efficiently, quantum machine learning could greatly accelerate a wide range of tasks leading to new technologies and discoveries that will significantly change the way we solve real-world problems.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

PubMed

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K; Kant, Rajni; Khajuria, Yugal

2015-04-05

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity. Copyright © 2014 Elsevier B.V. All rights reserved.

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data

NASA Astrophysics Data System (ADS)

Wolery, Thomas J.; Jové Colón, Carlos F.

2017-09-01

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data. Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO2, water, and aqueous species such as Na+ and Cl-. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15 K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of "links" to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare "key" or "reference" datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent

A Phenomenographic Study: First Year Chemical Engineering Students' Conceptions of Energy in Dissolution Processes.

ERIC Educational Resources Information Center

Lyle, Kenneth S.; Robinson, William R.

2002-01-01

Describes the work of Ebenezer and Fraser as an example of the use of phenomenographic research in categorizing concepts of the factors involved in the dissolution of ionic compounds by students entering a first-year chemical engineering course at a university in South Africa. (MM)

Chemical processing of three-dimensional graphene networks on transparent conducting electrodes for depleted-heterojunction quantum dot solar cells.

PubMed

Tavakoli, Mohammad Mahdi; Simchi, Abdolreza; Fan, Zhiyong; Aashuri, Hossein

2016-01-07

We present a novel chemical procedure to prepare three-dimensional graphene networks (3DGNs) as a transparent conductive film to enhance the photovoltaic performance of PbS quantum-dot (QD) solar cells. It is shown that 3DGN electrodes enhance electron extraction, yielding a 30% improvement in performance compared with the conventional device.

Valence atom with bohmian quantum potential: the golden ratio approach

PubMed Central

2012-01-01

Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively. Results The results, based on the so-called double variational algorithm for chemical spaces of reactivity, are fundamental and, among other issues regarding chemical bonding, solve the existing paradox of using a cubic parabola to describe a quadratic charge dependency. Conclusions Overall, the paper provides a qualitative-quantitative explanation of chemical reactivity based on more than half of an electronic pair in bonding, and provide new, more realistic values for the so-called “universal” electronegativity and chemical hardness of atomic systems engaged in reactivity (analogous to the atoms-in-molecules framework). PMID:23146157

Creative Exercises (CEs) in the Biochemistry Domain: An Analysis of Students' Linking of Chemical and Biochemical Concepts

ERIC Educational Resources Information Center

Warfa, Abdi-Rizak M.; Odowa, N.

2015-01-01

Creative exercises (CEs), a specific form of open-ended assessment tools, have been shown to promote students' linking of prior and newly learned concepts within a course. In this study, we examined how often students in an upper-division undergraduate biochemistry course linked prior chemical concepts to biochemical ones in response to CE…

Foundations of Quantum Mechanics and Quantum Computation

NASA Astrophysics Data System (ADS)

Aspect, Alain; Leggett, Anthony; Preskill, John; Durt, Thomas; Pironio, Stefano

2013-03-01

I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantum mechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantum mechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.

Quantum-like dynamics of decision-making

NASA Astrophysics Data System (ADS)

Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu

2012-03-01

In cognitive psychology, some experiments for games were reported, and they demonstrated that real players did not use the “rational strategy” provided by classical game theory and based on the notion of the Nasch equilibrium. This psychological phenomenon was called the disjunction effect. Recently, we proposed a model of decision making which can explain this effect (“irrationality” of players) Asano et al. (2010, 2011) [23,24]. Our model is based on the mathematical formalism of quantum mechanics, because psychological fluctuations inducing the irrationality are formally represented as quantum fluctuations Asano et al. (2011) [55]. In this paper, we reconsider the process of quantum-like decision-making more closely and redefine it as a well-defined quantum dynamics by using the concept of lifting channel, which is an important concept in quantum information theory. We also present numerical simulation for this quantum-like mental dynamics. It is non-Markovian by its nature. Stabilization to the steady state solution (determining subjective probabilities for decision making) is based on the collective effect of mental fluctuations collected in the working memory of a decision maker.

Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis.

PubMed

Stauch, Tim; Dreuw, Andreas

2016-11-23

In quantum mechanochemistry, quantum chemical methods are used to describe molecules under the influence of an external force. The calculation of geometries, energies, transition states, reaction rates, and spectroscopic properties of molecules on the force-modified potential energy surfaces is the key to gain an in-depth understanding of mechanochemical processes at the molecular level. In this review, we present recent advances in the field of quantum mechanochemistry and introduce the quantum chemical methods used to calculate the properties of molecules under an external force. We place special emphasis on quantum chemical force analysis tools, which can be used to identify the mechanochemically relevant degrees of freedom in a deformed molecule, and spotlight selected applications of quantum mechanochemical methods to point out their synergistic relationship with experiments.

Applying quantum principles to psychology

NASA Astrophysics Data System (ADS)

Busemeyer, Jerome R.; Wang, Zheng; Khrennikov, Andrei; Basieva, Irina

2014-12-01

This article starts out with a detailed example illustrating the utility of applying quantum probability to psychology. Then it describes several alternative mathematical methods for mapping fundamental quantum concepts (such as state preparation, measurement, state evolution) to fundamental psychological concepts (such as stimulus, response, information processing). For state preparation, we consider both pure states and densities with mixtures. For measurement, we consider projective measurements and positive operator valued measurements. The advantages and disadvantages of each method with respect to applications in psychology are discussed.

Imagery, Intuition and Imagination in Quantum Physics Education

ERIC Educational Resources Information Center

Stapleton, Andrew J.

2018-01-01

In response to the authors, I demonstrate how threshold concepts offer a means to both contextualise teaching and learning of quantum physics and help transform students into the culture of physics, and as a way to identify particularly troublesome concepts within quantum physics. By drawing parallels from my own doctoral research in another area…

Rapid prediction of chemical metabolism by human UDP-glucuronosyltransferase isoforms using quantum chemical descriptors derived with the electronegativity equalization method.

PubMed

Sorich, Michael J; McKinnon, Ross A; Miners, John O; Winkler, David A; Smith, Paul A

2004-10-07

This study aimed to evaluate in silico models based on quantum chemical (QC) descriptors derived using the electronegativity equalization method (EEM) and to assess the use of QC properties to predict chemical metabolism by human UDP-glucuronosyltransferase (UGT) isoforms. Various EEM-derived QC molecular descriptors were calculated for known UGT substrates and nonsubstrates. Classification models were developed using support vector machine and partial least squares discriminant analysis. In general, the most predictive models were generated with the support vector machine. Combining QC and 2D descriptors (from previous work) using a consensus approach resulted in a statistically significant improvement in predictivity (to 84%) over both the QC and 2D models and the other methods of combining the descriptors. EEM-derived QC descriptors were shown to be both highly predictive and computationally efficient. It is likely that EEM-derived QC properties will be generally useful for predicting ADMET and physicochemical properties during drug discovery.

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

PubMed

Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David

2018-04-10

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

NASA Astrophysics Data System (ADS)

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David

2018-04-01

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods

NASA Astrophysics Data System (ADS)

Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

2015-11-01

Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.

Structure, vibrations and quantum chemical investigations of hydrogen bonded complex of bis(1-hydroxy-2-methylpropan-2-aminium)selenate

NASA Astrophysics Data System (ADS)

Thirunarayanan, S.; Arjunan, V.; Marchewka, M. K.; Mohan, S.

2017-04-01

The hydrogen bonded molecular complex bis(1-hydroxy-2-methylpropan-2-aminium)selenate (C8H24N2O6Se) has been prepared by the reaction of 2-amino-2-methyl propanol and selenic acid. The X-ray diffraction analysis revealed that the intermolecular proton transfer from selenic acid (SeO4H2) to 2-amino-2-methylpropanol results in the formation of bis(1-hydroxy-2-methylpropan-2-aminium)selenate (HMPAS) salt and the fragments are connected through H-bonding and ion pairing. The N-H⋯O and O-H⋯O interactions between 2-amino-2-methylpropanol and selenic acid determine the supramolecular arrangement in three-dimensional space. The salt crystallises in the space group P121/n1 of monoclinic system. The complete vibrational assignments of HMPAS have been performed by FTIR and FT-Raman spectroscopy. The experimental data are correlated with the structural properties namely the energy, thermodynamic parameters, atomic charges, hybridization concepts and vibrational frequencies determined by quantum chemical studies performed with B3LYP method using 6-311++G*, 6-31+G* and 6-31G** basis sets.

Quantum and Multidimensional Explanations in a Neurobiological Context of Mind.

PubMed

Korf, Jakob

2015-08-01

This article examines the possible relevance of physical-mathematical multidimensional or quantum concepts aiming at understanding the (human) mind in a neurobiological context. Some typical features of the quantum and multidimensional concepts are briefly introduced, including entanglement, superposition, holonomic, and quantum field theories. Next, we consider neurobiological principles, such as the brain and its emerging (physical) mind, evolutionary and ontological origins, entropy, syntropy/neg-entropy, causation, and brain energy metabolism. In many biological processes, including biochemical conversions, protein folding, and sensory perception, the ubiquitous involvement of quantum mechanisms is well recognized. Quantum and multidimensional approaches might be expected to help describe and model both brain and mental processes, but an understanding of their direct involvement in mental activity, that is, without mediation by molecular processes, remains elusive. More work has to be done to bridge the gap between current neurobiological and physical-mathematical concepts with their associated quantum-mind theories. © The Author(s) 2014.

Consciousness and values in the quantum universe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stapp, H.P.

1985-01-01

Application of quantum mechanical description to neurophysiological processes appears to provide for a natural unification of the physical and humanistic sciences. The categories of thought used to represent physical and psychical processes become united, and the mechanical conception of man created by classical physics is replaced by a profoundly different quantum conception. This revised image of man allows human values to be rooted in contemporary science.

Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS) with Quantum Chemical Descriptors

PubMed Central

Jhin, Changho; Hwang, Keum Taek

2014-01-01

Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A) and electronegativity (χ) of flavylium cation, and ionization potential (I) of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively. PMID:25153627

Studies on the Conformational Landscape of Tert-Butyl Acetate Using Microwave Spectroscopy and Quantum Chemical Calculations

NASA Astrophysics Data System (ADS)

Zhao, YueYue; Mouhib, Halima; Li, Guohua; Stahl, Wolfgang; Kleiner, Isabelle

2014-06-01

The tert-Butyl acetate molecule was studied using a combination of quantum chemical calculations and molecular beam Fourier transform microwave spectroscopy in the 9 to 14 GHz range. Due to its rather rigid frame, the molecule possesses only two different conformers: one of Cs and one of C1 symmetry. According to ab initio calculations, the Cs conformer is 46 kJ/mol lower in energy and is the one observed in the supersonic jet. We report on the structure and dynamics of the most abundant conformer of tert-butyl acetate, with accurate rotational and centrifugal distortion constants. Additionally, the barrier to internal rotation of the acetyl methyl group was determined. Splittings due to the internal rotation of the methyl group of up to 1.3 GHz were observed in the spectrum. Using the programs XIAM and BELGI-Cs, we determine the barrier height to be about 113 cm-1 and compare the molecular parameters obtained from these two codes. Additionally, the experimental rotational constants were used to validate numerous quantum chemical calculations. This study is part of a larger project which aims at determining the lowest energy conformers of organic esters and ketones which are of interest for flavor or perfume synthetic applications Project partly supported by the PHC PROCOPE 25059YB.

Learning and Retention of Quantum Concepts with Different Teaching Methods

ERIC Educational Resources Information Center

Deslauriers, Louis; Wieman, Carl

2011-01-01

We measured mastery and retention of conceptual understanding of quantum mechanics in a modern physics course. This was studied for two equivalent cohorts of students taught with different pedagogical approaches using the Quantum Mechanics Conceptual Survey. We measured the impact of pedagogical approach both on the original conceptual learning…

The Pendulum as a Vehicle for Transitioning from Classical to Quantum Physics: History, Quantum Concepts, and Educational Challenges

ERIC Educational Resources Information Center

Barnes, Marianne B.; Garner, James; Reid, David

2004-01-01

In this article we use the pendulum as the vehicle for discussing the transition from classical to quantum physics. Since student knowledge of the classical pendulum can be generalized to all harmonic oscillators, we propose that a quantum analysis of the pendulum can lead students into the unanticipated consequences of quantum phenomena at the…

Advanced Materials for Quantum Computing

DTIC Science & Technology

2010-04-28

with Magnons co-PI: Leszek Malkinski w/ Postdoc Dr. Seong-Gi Min Project Name: Quantum Computing with Magnons 1. Brief Narrative: Quanta of...spinwaves called magnons can be used to exchange quantum information between solid state qubits. The project was driven by the concept of spiwave bus

Portable open-path chemical sensor using a quantum cascade laser

NASA Astrophysics Data System (ADS)

Corrigan, Paul; Lwin, Maung; Huntley, Reuven; Chhabra, Amandeep; Moshary, Fred; Gross, Barry; Ahmed, Samir

2009-05-01

Remote sensing of enemy installations or their movements by trace gas detection is a critical but challenging military objective. Open path measurements over ranges of a few meters to many kilometers with sensitivity in the parts per million or billion regime are crucial in anticipating the presence of a threat. Previous approaches to detect ground level chemical plumes, explosive constituents, or combustion have relied on low-resolution, short range Fourier transform infrared spectrometer (FTIR), or low-sensitivity near-infrared differential optical absorption spectroscopy (DOAS). As mid-infrared quantum cascade laser (QCL) sources have improved in cost and performance, systems based on QCL's that can be tailored to monitor multiple chemical species in real time are becoming a viable alternative. We present the design of a portable, high-resolution, multi-kilometer open path trace gas sensor based on QCL technology. Using a tunable (1045-1047cm-1) QCL, a modeled atmosphere and link-budget analysis with commercial component specifications, we show that with this approach, accuracy in parts per billion ozone or ammonia can be obtained in seconds at path lengths up to 10 km. We have assembled an open-path QCL sensor based on this theoretical approach at City College of New York, and we present preliminary results demonstrating the potential of QCLs in open-path sensing applications.

Transnational Quantum: Quantum Physics in India through the Lens of Satyendranath Bose

NASA Astrophysics Data System (ADS)

Banerjee, Somaditya

2016-08-01

This paper traces the social and cultural dimensions of quantum physics in colonial India where Satyendranath Bose worked. By focusing on Bose's approach towards the quantum and his collaboration with Albert Einstein, I argue that his physics displayed both the localities of doing science in early twentieth century India as well as a cosmopolitan dimension. He transformed the fundamental new concept of the light quantum developed by Einstein in 1905 within the social and political context of colonial India. This cross-pollination of the local with the global is termed here as the locally rooted cosmopolitan nature of Bose's science. The production of new knowledge through quantum statistics by Bose show the co-constructed nature of physics and the transnational nature of the quantum.

POSSIBLE NATURE OF THE RADIATION-INDUCED SIGNAL IN NAILS: HIGH-FIELD EPR, CONFIRMING CHEMICAL SYNTHESIS, AND QUANTUM CHEMICAL CALCULATIONS

PubMed Central

Tipikin, Dmitriy S.; Swarts, Steven G.; Sidabras, Jason W.; Trompier, François; Swartz, Harold M.

2016-01-01

Exposure of finger- and toe-nails to ionizing radiation generates an Electron Paramagnetic Resonance (EPR) signal whose intensity is dose dependent and stable at room temperature for several days. The dependency of the radiation-induced signal (RIS) on the received dose may be used as the basis for retrospective dosimetry of an individual's fortuitous exposure to ionizing radiation. Two radiation-induced signals, a quasi-stable (RIS2) and stable signal (RIS5), have been identified in nails irradiated up to a dose of 50 Gy. Using X-band EPR, both RIS signals exhibit a singlet line shape with a line width around 1.0 mT and an apparent g-value of 2.0044. In this work, we seek information on the exact chemical nature of the radiation-induced free radicals underlying the signal. This knowledge may provide insights into the reason for the discrepancy in the stabilities of the two RIS signals and help develop strategies for stabilizing the radicals in nails or devising methods for restoring the radicals after decay. In this work an analysis of high field (94 GHz and 240 GHz) EPR spectra of the RIS using quantum chemical calculations, the oxidation–reduction properties and the pH dependence of the signal intensities are used to show that spectroscopic and chemical properties of the RIS are consistent with a semiquinone-type radical underlying the RIS. It has been suggested that semiquinone radicals formed on trace amounts of melanin in nails are the basis for the RIS signals. However, based on the quantum chemical calculations and chemical properties of the RIS, it is likely that the radicals underlying this signal are generated from the radiolysis of L-3,4-dihydroxyphenylalanine (DOPA) amino acids in the keratin proteins. These DOPA amino acids are likely formed from the exogenous oxidation of tyrosine in keratin by the oxygen from the air prior to irradiation. We show that these DOPA amino acids can work as radical traps, capturing the highly reactive and unstable

Collective motion in prolate γ-rigid nuclei within minimal length concept via a quantum perturbation method

NASA Astrophysics Data System (ADS)

Chabab, M.; El Batoul, A.; Lahbas, A.; Oulne, M.

2018-05-01

Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate γ-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method (QPM), by considering a scaled Davidson potential in β shape variable. In the resulting solution, called X(3)-D-ML, the ground state and the first β-band are all studied as a function of the free parameters. The fact of introducing the minimal length concept with a QPM makes the model very flexible and a powerful approach to describe nuclear collective excitations of a variety of vibrational-like nuclei. The introduction of scaling parameters in the Davidson potential enables us to get a physical minimum of this latter in comparison with previous works. The analysis of the corrected wave function, as well as the probability density distribution, shows that the minimal length parameter has a physical upper bound limit.

Scrambling of quantum information in quantum many-body systems

NASA Astrophysics Data System (ADS)

Iyoda, Eiki; Sagawa, Takahiro

2018-04-01

We systematically investigate scrambling (or delocalizing) processes of quantum information encoded in quantum many-body systems by using numerical exact diagonalization. As a measure of scrambling, we adopt the tripartite mutual information (TMI) that becomes negative when quantum information is delocalized. We clarify that scrambling is an independent property of the integrability of Hamiltonians; TMI can be negative or positive for both integrable and nonintegrable systems. This implies that scrambling is a separate concept from conventional quantum chaos characterized by nonintegrability. Specifically, we argue that there are a few exceptional initial states that do not exhibit scrambling, and show that such exceptional initial states have small effective dimensions. Furthermore, we calculate TMI in the Sachdev-Ye-Kitaev (SYK) model, a fermionic toy model of quantum gravity. We find that disorder does not make scrambling slower but makes it smoother in the SYK model, in contrast to many-body localization in spin chains.

Chemical reaction CO+OH • → CO 2+H • autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces

DOE PAGES

Masunov, Artem E.; Wait, Elizabeth; Vasu, Subith S.

2016-06-28

The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO 2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO 2 to OH radical and CO molecule, hydrogen transfer frommore » oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO 2 medium. Furthermore, tt may open a new venue for controlling reaction rates for chemical manufacturing.« less

Ideal square quantum wells achieved in AlGaN/GaN superlattices using ultrathin blocking-compensation pair

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xiaohong; Xu, Hongmei; Xu, Fuchun

A technique for achieving square-shape quantum wells (QWs) against the intrinsic polar discontinuity and interfacial diffusion through self-compensated pair interlayers is reported. Ultrathin low-and-high % pair interlayers that have diffusion-blocking and self-compensation capacities is proposed to resist the elemental diffusion at nanointerfaces and to grow the theoretically described abrupt rectangular AlGaN/GaN superlattices by metal-organic chemical vapor deposition. Light emission efficiency in such nanostructures is effectively enhanced and the quantum-confined Stark effect could be partially suppressed. This concept could effectively improve the quality of ultrathin QWs in functional nanostructures with other semiconductors or through other growth methods.

Quantum Error Correction for Minor Embedded Quantum Annealing

NASA Astrophysics Data System (ADS)

Vinci, Walter; Paz Silva, Gerardo; Mishra, Anurag; Albash, Tameem; Lidar, Daniel

2015-03-01

While quantum annealing can take advantage of the intrinsic robustness of adiabatic dynamics, some form of quantum error correction (QEC) is necessary in order to preserve its advantages over classical computation. Moreover, realistic quantum annealers are subject to a restricted connectivity between qubits. Minor embedding techniques use several physical qubits to represent a single logical qubit with a larger set of interactions, but necessarily introduce new types of errors (whenever the physical qubits corresponding to the same logical qubit disagree). We present a QEC scheme where a minor embedding is used to generate a 8 × 8 × 2 cubic connectivity out of the native one and perform experiments on a D-Wave quantum annealer. Using a combination of optimized encoding and decoding techniques, our scheme enables the D-Wave device to solve minor embedded hard instances at least as well as it would on a native implementation. Our work is a proof-of-concept that minor embedding can be advantageously implemented in order to increase both the robustness and the connectivity of a programmable quantum annealer. Applied in conjunction with decoding techniques, this paves the way toward scalable quantum annealing with applications to hard optimization problems.

Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Vojta, Danijela; Dominković, Katarina; Miljanić, Snežana; Spanget-Larsen, Jens

2017-03-01

The molecular structures of myricetin (3,3‧,4‧,5,5‧,7-hexahydroxyflavone; MCE) and myricitrin (myricetin 3-O-rhamnoside; MCI) are investigated by quantum chemical calculations (B3LYP/6-311G**). Two preferred molecular rotamers of MCI are predicted, corresponding to different conformations of the O-rhamnoside subunit. The rotamers are characterized by different hydrogen bonded cross-links between the hydroxy groups of the rhamnoside substituent and the parent MCE moiety. The predicted OH stretching frequencies are compared with vibrational spectra of MCE and MCI recorded for the sake of this investigation (IR and Raman). In addition, a reassignment of the Cdbnd O stretching bands is suggested.

Wavy carbon: A new series of carbon structures explored by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Ohno, Koichi; Satoh, Hiroko; Iwamoto, Takeaki; Tokoyama, Hiroaki; Yamakado, Hideo

2015-10-01

A new carbon family adopting wavy structures has been found by quantum chemical calculations. The key motif of this family is a condensed four-membered ring. Periodically wavy-carbon sheets (wavy-Cn sheets, n = 2, 6, and 8) as well as wavy-C36 tube were found to be very similar to the previously reported prism-Cn carbon tubes (n = 5, 6, and 8) in several respects, including the relative energies per one carbon atom with respect to graphene, CC bond lengths, and CCC bond angles. Because of very high relative energies with respect to graphene (206-253 kJ mol-1), the wavy-carbons may behave as energy reserving materials.

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

2018-03-22

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Quantum Hall resistance standards from graphene grown by chemical vapour deposition on silicon carbide

NASA Astrophysics Data System (ADS)

Lafont, F.; Ribeiro-Palau, R.; Kazazis, D.; Michon, A.; Couturaud, O.; Consejo, C.; Chassagne, T.; Zielinski, M.; Portail, M.; Jouault, B.; Schopfer, F.; Poirier, W.

2015-04-01

Replacing GaAs by graphene to realize more practical quantum Hall resistance standards (QHRS), accurate to within 10-9 in relative value, but operating at lower magnetic fields than 10 T, is an ongoing goal in metrology. To date, the required accuracy has been reported, only few times, in graphene grown on SiC by Si sublimation, under higher magnetic fields. Here, we report on a graphene device grown by chemical vapour deposition on SiC, which demonstrates such accuracies of the Hall resistance from 10 T up to 19 T at 1.4 K. This is explained by a quantum Hall effect with low dissipation, resulting from strongly localized bulk states at the magnetic length scale, over a wide magnetic field range. Our results show that graphene-based QHRS can replace their GaAs counterparts by operating in as-convenient cryomagnetic conditions, but over an extended magnetic field range. They rely on a promising hybrid and scalable growth method and a fabrication process achieving low-electron-density devices.

Quantum Hall resistance standards from graphene grown by chemical vapour deposition on silicon carbide

PubMed Central

Lafont, F.; Ribeiro-Palau, R.; Kazazis, D.; Michon, A.; Couturaud, O.; Consejo, C.; Chassagne, T.; Zielinski, M.; Portail, M.; Jouault, B.; Schopfer, F.; Poirier, W.

2015-01-01

Replacing GaAs by graphene to realize more practical quantum Hall resistance standards (QHRS), accurate to within 10−9 in relative value, but operating at lower magnetic fields than 10 T, is an ongoing goal in metrology. To date, the required accuracy has been reported, only few times, in graphene grown on SiC by Si sublimation, under higher magnetic fields. Here, we report on a graphene device grown by chemical vapour deposition on SiC, which demonstrates such accuracies of the Hall resistance from 10 T up to 19 T at 1.4 K. This is explained by a quantum Hall effect with low dissipation, resulting from strongly localized bulk states at the magnetic length scale, over a wide magnetic field range. Our results show that graphene-based QHRS can replace their GaAs counterparts by operating in as-convenient cryomagnetic conditions, but over an extended magnetic field range. They rely on a promising hybrid and scalable growth method and a fabrication process achieving low-electron-density devices. PMID:25891533

Quantum Computer Games: Schrodinger Cat and Hounds

ERIC Educational Resources Information Center

Gordon, Michal; Gordon, Goren

2012-01-01

The quantum computer game "Schrodinger cat and hounds" is the quantum extension of the well-known classical game fox and hounds. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. "Schrodinger cat and hounds" demonstrates the effects of superposition, destructive and constructive interference, measurements and…

Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.

PubMed

Ahubelem, Nwakamma; Shah, Kalpit; Moghtaderi, Behdad; Page, Alister J

2015-09-03

Oxidative decomposition of 1,3-dichloropropene was investigated using quantum chemical molecular dynamics (QM/MD) at 1500 and 3000 K. Thermal oxidation of 1,3-dichloropropene was initiated by (1) abstraction of allylic H/Cl by O2 and (2) intra-annular C-Cl bond scission and elimination of allylic Cl. A kinetic analysis shows that (2) is the more dominant initiation pathway, in agreement with QM/MD results. These QM/MD simulations reveal new routes to the formation of major products (H2O, CO, HCl, CO2), which are propagated primarily by the chloroperoxy (ClO2), OH, and 1,3-dichloropropene derived radicals. In particular, intra-annular C-C/C-H bond dissociation reactions of intermediate aldehydes/ketones are shown to play a dominant role in the formation of CO and CO2. Our simulations demonstrate that both combustion temperature and radical concentration can influence the product yield, however not the combustion mechanism.

From Einstein-Podolsky-Rosen paradox to quantum nonlocality: experimental investigation of quantum correlations

NASA Astrophysics Data System (ADS)

Xu, Jin-Shi; Li, Chuan-Feng; Guo, Guang-Can

2016-11-01

In 1935, Einstein, Podolsky and Rosen published their influential paper proposing a now famous paradox (the EPR paradox) that threw doubt on the completeness of quantum mechanics. Two fundamental concepts: entanglement and steering, were given in the response to the EPR paper by Schrodinger, which both reflect the nonlocal nature of quantum mechanics. In 1964, John Bell obtained an experimentally testable inequality, in which its violation contradicts the prediction of local hidden variable models and agrees with that of quantum mechanics. Since then, great efforts have been made to experimentally investigate the nonlocal feature of quantum mechanics and many distinguished quantum properties were observed. In this work, along with the discussion of the development of quantum nonlocality, we would focus on our recent experimental efforts in investigating quantum correlations and their applications with optical systems, including the study of entanglement-assisted entropic uncertainty principle, Einstein-Podolsky-Rosen steering and the dynamics of quantum correlations.

Quantum non-Markovianity: characterization, quantification and detection

NASA Astrophysics Data System (ADS)

Rivas, Ángel; Huelga, Susana F.; Plenio, Martin B.

2014-09-01

We present a comprehensive and up-to-date review of the concept of quantum non-Markovianity, a central theme in the theory of open quantum systems. We introduce the concept of a quantum Markovian process as a generalization of the classical definition of Markovianity via the so-called divisibility property and relate this notion to the intuitive idea that links non-Markovianity with the persistence of memory effects. A detailed comparison with other definitions presented in the literature is provided. We then discuss several existing proposals to quantify the degree of non-Markovianity of quantum dynamics and to witness non-Markovian behavior, the latter providing sufficient conditions to detect deviations from strict Markovianity. Finally, we conclude by enumerating some timely open problems in the field and provide an outlook on possible research directions.

Quantum non-Markovianity: characterization, quantification and detection.

PubMed

Rivas, Ángel; Huelga, Susana F; Plenio, Martin B

2014-09-01

We present a comprehensive and up-to-date review of the concept of quantum non-Markovianity, a central theme in the theory of open quantum systems. We introduce the concept of a quantum Markovian process as a generalization of the classical definition of Markovianity via the so-called divisibility property and relate this notion to the intuitive idea that links non-Markovianity with the persistence of memory effects. A detailed comparison with other definitions presented in the literature is provided. We then discuss several existing proposals to quantify the degree of non-Markovianity of quantum dynamics and to witness non-Markovian behavior, the latter providing sufficient conditions to detect deviations from strict Markovianity. Finally, we conclude by enumerating some timely open problems in the field and provide an outlook on possible research directions.

Quantum Privacy Amplification and the Security of Quantum Cryptography over Noisy Channels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deutsch, D.; Ekert, A.; Jozsa, R.

1996-09-01

Existing quantum cryptographic schemes are not, as they stand, operable in the presence of noise on the quantum communication channel. Although they become operable if they are supplemented by classical privacy-amplification techniques, the resulting schemes are difficult to analyze and have not been proved secure. We introduce the concept of quantum privacy amplification and a cryptographic scheme incorporating it which is provably secure over a noisy channel. The scheme uses an {open_quote}{open_quote}entanglement purification{close_quote}{close_quote} procedure which, because it requires only a few quantum controlled-not and single-qubit operations, could be implemented using technology that is currently being developed. {copyright} {ital 1996 Themore » American Physical Society.}« less

Building an adiabatic quantum computer simulation in the classroom

NASA Astrophysics Data System (ADS)

Rodríguez-Laguna, Javier; Santalla, Silvia N.

2018-05-01

We present a didactic introduction to adiabatic quantum computation (AQC) via the explicit construction of a classical simulator of quantum computers. This constitutes a suitable route to introduce several important concepts for advanced undergraduates in physics: quantum many-body systems, quantum phase transitions, disordered systems, spin-glasses, and computational complexity theory.

Quantum Measurement Theory in Gravitational-Wave Detectors.

PubMed

Danilishin, Stefan L; Khalili, Farid Ya

2012-01-01

The fast progress in improving the sensitivity of the gravitational-wave detectors, we all have witnessed in the recent years, has propelled the scientific community to the point at which quantum behavior of such immense measurement devices as kilometer-long interferometers starts to matter. The time when their sensitivity will be mainly limited by the quantum noise of light is around the corner, and finding ways to reduce it will become a necessity. Therefore, the primary goal we pursued in this review was to familiarize a broad spectrum of readers with the theory of quantum measurements in the very form it finds application in the area of gravitational-wave detection. We focus on how quantum noise arises in gravitational-wave interferometers and what limitations it imposes on the achievable sensitivity. We start from the very basic concepts and gradually advance to the general linear quantum measurement theory and its application to the calculation of quantum noise in the contemporary and planned interferometric detectors of gravitational radiation of the first and second generation. Special attention is paid to the concept of the Standard Quantum Limit and the methods of its surmounting.

Algorithms Bridging Quantum Computation and Chemistry

NASA Astrophysics Data System (ADS)

McClean, Jarrod Ryan

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our traditional approaches. In particular, we first introduce a new method, the variational quantum eigensolver, which is designed to maximally utilize the quantum resources available in a device to solve chemical problems. We apply this method in a real quantum photonic device in the lab to study the dissociation of the helium hydride (HeH+) molecule. We also enhance this methodology with architecture specific optimizations on ion trap computers and show how linear-scaling techniques from traditional quantum chemistry can be used to improve the outlook of similar algorithms on quantum computers. We then show how studying quantum algorithms such as these can be used to understand and enhance the development of classical algorithms. In particular we use a tool from adiabatic quantum computation, Feynman's Clock, to develop a new discrete time variational principle and further establish a connection between real-time quantum dynamics and ground state eigenvalue problems. We use these tools to develop two novel parallel-in-time quantum algorithms that outperform competitive algorithms as well as offer new insights into the connection between the fermion sign problem of ground states and the dynamical sign problem of quantum dynamics. Finally we use insights gained in the study of quantum circuits to explore a general notion of sparsity in many-body quantum systems. In particular we use

Realism, positivism, instrumentalism, and quantum geometry

NASA Astrophysics Data System (ADS)

Prugovečki, Eduard

1992-02-01

The roles of classical realism, logical positivism, and pragmatic instrumentalism in the shaping of fundamental ideas in quantum physics are examined in the light of some recent historical and sociological studies of the factors that influenced their development. It is shown that those studies indicate that the conventionalistic form of instrumentalism that has dominated all the major post-World War II developments in quantum physics is not an outgrowth of the Copenhagen school, and that despite the “schism” in twentieth century physics created by the Bohr-Einstein “disagreements” on foundational issues in quantum theory, both their philosophical stands were very much opposed to those of conventionalistic instrumentalism. Quotations from the writings of Dirac, Heisenberg, Popper, Russell, and other influential thinkers, are provided, illustrating the fact that, despite the various divergencies in their opinions, they all either opposed the instrumentalist concept of “truth” in general, or its conventionalistic version in post-World War II quantum physics in particular. The basic epistemic ideas of a quantum geometry approach to quantum physics are reviewed and discussed from the point of view of a quantum realism that seeks to reconcile Bohr's “positivism” with Einstein's “realism” by emphasizing the existence of an underlying quantum reality, in which they both believed. This quantum geometry framework seeks to introduce geometro-stochastic concepts that are specifically designed for the systematic description of that underlying quantum reality, by developing the conceptual and mathematical tools that are most appropriate for such a use.

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

Bonding in phase change materials: concepts and misconceptions.

PubMed

Jones, R O

2018-04-18

Bonding concepts originating in chemistry are surveyed from a condensed matter perspective, beginning around 1850 with 'valence' and the word 'bond' itself. The analysis of chemical data in the 19th century resulted in astonishing progress in understanding the connectivity and stereochemistry of molecules, almost without input from physicists until the development of quantum mechanics in 1925 and afterwards. The valence bond method popularized by Pauling and the molecular orbital methods of Hund, Mulliken, Bloch, and Hückel play major roles in the subsequent development, as does the central part played by the kinetic energy in covalent bonding (Ruedenberg and others). 'Metallic' (free electron) and related approaches, including pseudopotential and density functional theories, have been remarkably successful in understanding structures and bonding in molecules and solids. We discuss these concepts in the context of phase change materials, which involve the rapid and reversible transition between amorphous and crystalline states, and note the confusion that some have caused, in particular 'resonance' and 'resonant bonding'.

Standoff detection of turbulent chemical mixture plumes using a swept external cavity quantum cascade laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, Mark C.; Brumfield, Brian E.

We demonstrate standoff detection of turbulent mixed-chemical plumes using a broadly-tunable external cavity quantum cascade laser (ECQCL). The ECQCL was directed through plumes of mixed methanol/ethanol vapor to a partially-reflective surface located 10 m away. The reflected power was measured as the ECQCL was swept over its tuning range of 930-1065 cm-1 (9.4-10.8 µm) at rates up to 200 Hz. Analysis of the transmission spectra though the plume was performed to determine chemical concentrations with time resolution of 0.005 s. Comparison of multiple spectral sweep rates of 2 Hz, 20 Hz, and 200 Hz shows that higher sweep rates reducemore » effects of atmospheric and source turbulence, resulting in lower detection noise and more accurate measurement of the rapidly-changing chemical concentrations. Detection sensitivities of 0.13 ppm*m for MeOH and 1.2 ppm*m for EtOH are demonstrated for a 200 Hz spectral sweep rate, normalized to 1 s detection time.« less

On the origin of the gauche effect. A quantum chemical study of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Engkvist, O.; Karlström, G.; Widmark, P.-O.

1997-01-01

The conformational equilibrium of 1,2-difluoroethane has been investigated using ab initio quantum chemical calculations at the SCF, MP2 and CCSD(T) levels, with ANO basis sets. The relative stability of the gauche-conformation of 1,2-difluoroethane is found to be a consequence of the nodal structure of the singly occupied orbital in the CFH 2 radical. It is also shown that the nodal structure of the singly occupied orbitals in the CFH biradical can explain the stability of the cis conformation of 1,2-difluoroethene.

Chemical bonding in TiSb(2) and VSb(2): a quantum chemical and experimental study.

PubMed

Armbrüster, Marc; Schnelle, Walter; Schwarz, Ulrich; Grin, Yuri

2007-08-06

The chemical bonding in the isostructural intermetallic compounds TiSb2 and VSb2, crystallizing in the CuAl2 type, was investigated by means of quantum chemical calculations, particularly the electron localization function (ELF), as well as by Raman spectroscopy, Hall effect and conductivity measurements on oriented single crystals, and high-pressure X-ray powder diffraction. The homogeneity ranges of the compounds were determined by powder X-ray diffraction, WDXS, and DSC measurements. TiSb2 exhibits no significant homogeneity range, while VSb2 shows a small homogeneity range of approximately 0.3 at. %. According to the ELF calculations, the Sb atoms form dumbbells via a two-center two-electron bond, while the T atoms (T = Ti, V) build up chains along the crystallographic c-axis. Both building units are connected by covalent T-Sb-T three-center bonds, thus forming a three-dimensional network. The strength of the bonds involving Sb was determined by fitting a force constant model to the vibrational mode frequencies observed by polarized Raman measurements on oriented single crystals. The resulting bond order of the Sb2 dumbbells is 1, while the strength of the three-center bonds resembles a bond order of 1.5. The weak pressure dependence of the c/a ratio confirms the slightly different bonding picture in TiSb2 compared to that in CuAl2. Electrical transport measurements show the presence of free charge carriers, as well as a metal-like temperature dependence of the electrical resistivity.

Time-Resolved Quantum Cascade Laser Absorption Spectroscopy of Pulsed Plasma Assisted Chemical Vapor Deposition Processes Containing BCl3

NASA Astrophysics Data System (ADS)

Lang, Norbert; Hempel, Frank; Strämke, Siegfried; Röpcke, Jürgen

2011-08-01

In situ measurements are reported giving insight into the plasma chemical conversion of the precursor BCl3 in industrial applications of boriding plasmas. For the online monitoring of its ground state concentration, quantum cascade laser absorption spectroscopy (QCLAS) in the mid-infrared spectral range was applied in a plasma assisted chemical vapor deposition (PACVD) reactor. A compact quantum cascade laser measurement and control system (Q-MACS) was developed to allow a flexible and completely dust-sealed optical coupling to the reactor chamber of an industrial plasma surface modification system. The process under the study was a pulsed DC plasma with periodically injected BCl3 at 200 Pa. A synchronization of the Q-MACS with the process control unit enabled an insight into individual process cycles with a sensitivity of 10-6 cm-1·Hz-1/2. Different fragmentation rates of the precursor were found during an individual process cycle. The detected BCl3 concentrations were in the order of 1014 molecules·cm-3. The reported results of in situ monitoring with QCLAS demonstrate the potential for effective optimization procedures in industrial PACVD processes.

Online Data Resources in Chemical Engineering Education: Impact of the Uncertainty Concept for Thermophysical Properties

ERIC Educational Resources Information Center

Kim, Sun Hyung; Kang, Jeong Won; Kroenlein, Kenneth; Magee, Joseph W.; Diky, Vladimir; Muzny, Chris D.; Kazakov, Andrei F.; Chirico, Robert D.; Frenkel, Michael

2013-01-01

We review the concept of uncertainty for thermophysical properties and its critical impact for engineering applications in the core courses of chemical engineering education. To facilitate the translation of developments to engineering education, we employ NIST Web Thermo Tables to furnish properties data with their associated expanded…

Partial quantum information.

PubMed

Horodecki, Michał; Oppenheim, Jonathan; Winter, Andreas

2005-08-04

Information--be it classical or quantum--is measured by the amount of communication needed to convey it. In the classical case, if the receiver has some prior information about the messages being conveyed, less communication is needed. Here we explore the concept of prior quantum information: given an unknown quantum state distributed over two systems, we determine how much quantum communication is needed to transfer the full state to one system. This communication measures the partial information one system needs, conditioned on its prior information. We find that it is given by the conditional entropy--a quantity that was known previously, but lacked an operational meaning. In the classical case, partial information must always be positive, but we find that in the quantum world this physical quantity can be negative. If the partial information is positive, its sender needs to communicate this number of quantum bits to the receiver; if it is negative, then sender and receiver instead gain the corresponding potential for future quantum communication. We introduce a protocol that we term 'quantum state merging' which optimally transfers partial information. We show how it enables a systematic understanding of quantum network theory, and discuss several important applications including distributed compression, noiseless coding with side information, multiple access channels and assisted entanglement distillation.

Quantum Discord Determines the Interferometric Power of Quantum States

NASA Astrophysics Data System (ADS)

Girolami, Davide; Souza, Alexandre M.; Giovannetti, Vittorio; Tufarelli, Tommaso; Filgueiras, Jefferson G.; Sarthour, Roberto S.; Soares-Pinto, Diogo O.; Oliveira, Ivan S.; Adesso, Gerardo

2014-05-01

Quantum metrology exploits quantum mechanical laws to improve the precision in estimating technologically relevant parameters such as phase, frequency, or magnetic fields. Probe states are usually tailored to the particular dynamics whose parameters are being estimated. Here we consider a novel framework where quantum estimation is performed in an interferometric configuration, using bipartite probe states prepared when only the spectrum of the generating Hamiltonian is known. We introduce a figure of merit for the scheme, given by the worst-case precision over all suitable Hamiltonians, and prove that it amounts exactly to a computable measure of discord-type quantum correlations for the input probe. We complement our theoretical results with a metrology experiment, realized in a highly controllable room-temperature nuclear magnetic resonance setup, which provides a proof-of-concept demonstration for the usefulness of discord in sensing applications. Discordant probes are shown to guarantee a nonzero phase sensitivity for all the chosen generating Hamiltonians, while classically correlated probes are unable to accomplish the estimation in a worst-case setting. This work establishes a rigorous and direct operational interpretation for general quantum correlations, shedding light on their potential for quantum technology.

QIPS: quantum information and quantum physics in space

NASA Astrophysics Data System (ADS)

Schmitt-Manderbach, Tobias; Scheidl, Thomas; Ursin, Rupert; Tiefenbacher, Felix; Weier, Henning; Fürst, Martin; Jennewein, T.; Perdigues, J.; Sodnik, Z.; Rarity, J.; Zeilinger, Anton; Weinfurter, Harald

2017-11-01

The aim of the QIPS project (financed by ESA) is to explore quantum phenomena and to demonstrate quantum communication over long distances. Based on the current state-of-the-art a first study investigating the feasibility of space based quantum communication has to establish goals for mid-term and long-term missions, but also has to test the feasibility of key issues in a long distance ground-to-ground experiment. We have therefore designed a proof-of-concept demonstration for establishing single photon links over a distance of 144 km between the Canary Islands of La Palma and Tenerife to evaluate main limitations for future space experiments. Here we report on the progress of this project and present first measurements of crucial parameters of the optical free space link.

Adsorption, Thermodynamic and Quantum Chemical Studies of 1-hexyl-3-methylimidazolium Based Ionic Liquids as Corrosion Inhibitors for Mild Steel in HCl

PubMed Central

Mashuga, Motsie E.; Olasunkanmi, Lukman O.; Adekunle, Abolanle S.; Yesudass, Sasikumar; Kabanda, Mwadham M.; Ebenso, Eno E.

2015-01-01

The inhibition of mild steel corrosion in 1 M HCl solution by some ionic liquids (ILs) namely, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate [HMIM][TfO], 1-hexyl-3-methylimidazolium tetrafluoroborate [HMIM][BF4], 1-hexyl-3-methylimidazolium hexafluorophosphate [HMIM][PF6], and 1-hexyl-3-methylimidazolium iodide [HMIM][I] was investigated using electrochemical measurements, spectroscopic analyses and quantum chemical calculations. All the ILs showed appreciably high inhibition efficiency. At 303 K, the results of electrochemical measurements indicated that the studied ILs are mixed-type inhibitors. The adsorption studies showed that all the four ILs adsorb spontaneously on steel surface with [HMIM][TfO], [HMIM][BF4] and [HMIM][I] obeying Langmuir adsorption isotherm, while [HMIM][PF6] conformed better with Temkin adsorption isotherm. Spectroscopic analyses suggested the formation of Fe/ILs complexes. Some quantum chemical parameters were calculated to corroborate experimental results.

Integrability and nonintegrability of quantum systems. II. Dynamics in quantum phase space

NASA Astrophysics Data System (ADS)

Zhang, Wei-Min; Feng, Da Hsuan; Yuan, Jian-Min

1990-12-01

Based on the concepts of integrability and nonintegrability of a quantum system presented in a previous paper [Zhang, Feng, Yuan, and Wang, Phys. Rev. A 40, 438 (1989)], a realization of the dynamics in the quantum phase space is now presented. For a quantum system with dynamical group scrG and in one of its unitary irreducible-representation carrier spaces gerhΛ, the quantum phase space is a 2MΛ-dimensional topological space, where MΛ is the quantum-dynamical degrees of freedom. This quantum phase space is isomorphic to a coset space scrG/scrH via the unitary exponential mapping of the elementary excitation operator subspace of scrg (algebra of scrG), where scrH (⊂scrG) is the maximal stability subgroup of a fixed state in gerhΛ. The phase-space representation of the system is realized on scrG/scrH, and its classical analogy can be obtained naturally. It is also shown that there is consistency between quantum and classical integrability. Finally, a general algorithm for seeking the manifestation of ``quantum chaos'' via the classical analogy is provided. Illustrations of this formulation in several important quantum systems are presented.

Vibrational, electronic and quantum chemical studies of 1,2,4-benzenetricarboxylic-1,2-anhydride.

PubMed

Arjunan, V; Raj, Arushma; Subramanian, S; Mohan, S

2013-06-01

The FTIR and FT-Raman spectra of 1,2,4-benzenetricarboxylic-1,2-anhydride (BTCA) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The complete vibrational assignments and analysis of BTCA have been performed. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP, MP2, B3PW91) method using 6-311++G(**), 6-31G(**) and cc-pVTZ basis sets. The structural parameters, energies, thermodynamic parameters, vibrational frequencies and the NBO charges of BTCA were determined by the DFT method. The (1)H and (13)C isotropic chemical shifts (δ ppm) of BTCA with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The delocalization energies of different types of interactions were determined. Copyright © 2013 Elsevier B.V. All rights reserved.

Students' Conceptions of Chemical Change.

ERIC Educational Resources Information Center

Hesse, Joseph J., III; Anderson, Charles W.

1992-01-01

Presents results of intensive clinical interviews with 11 high school chemistry students representing a broad range of achievement levels as selected from 180 students who completed a written test upon completion of an instructional unit on chemical change. Results indicate that students commonly experience difficulties in chemical knowledge,…

Quantum Physics in School.

ERIC Educational Resources Information Center

Lawrence, I.

1996-01-01

Discusses a teaching strategy for introducing quantum ideas into the school classroom using modern devices. Develops the concepts of quantization, wave-particle duality, nonlocality, and tunneling. (JRH)

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: quantum chemical insights into a bromide-catalyzed pathway.

PubMed

Trogolo, Daniela; Mishra, Brijesh Kumar; Heeb, Michèle B; von Gunten, Urs; Arey, J Samuel

2015-04-07

During ozonation of drinking water, the fungicide metabolite N,N-dimethylsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical mechanism proposed previously to describe this transformation. Stopped-flow experiments indicate a pK(a) = 10.4 for DMS. Experiments show that hypobromous acid (HOBr), generated by ozone oxidation of naturally occurring bromide, brominates the deprotonated DMS(-) anion with a near-diffusion controlled rate constant (7.1 ± 0.6 × 10(8) M(-1) s(-1)), forming Br-DMS(-) anion. According to quantum chemical calculations, Br-DMS has a pK(a) ∼ 9.0 and thus remains partially deprotonated at neutral pH. The anionic Br-DMS(-) bromamine can react with ozone with a high rate constant (10(5 ± 2.5) M(-1) s(-1)), forming the reaction intermediate (BrNO)(SO2)N(CH3)2(-). This intermediate resembles a loosely bound complex between an electrophilic nitrosyl bromide (BrNO) molecule and an electron-rich dimethylaminosulfinate ((SO2)N(CH3)2(-)) fragment, based on inspection of computed natural charges and geometric parameters. This fragile complex undergoes immediate (10(10 ± 2.5) s(-1)) reaction by two branches: an exothermic channel that produces NDMA, and an entropy-driven channel giving non-NDMA products. Computational results bring new insights into the electronic nature, chemical equilibria, and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.

Chemically functionalized ZnS quantum dots as new optical nanosensor of herbicides

NASA Astrophysics Data System (ADS)

Masteri-Farahani, M.; Mahdavi, S.; Khanmohammadi, H.

2018-03-01

Surface chemical functionalization of ZnS quantum dots (ZnS-QDs) with cysteamine hydrochloride resulted in the preparation of an optical nanosensor for detection of herbicides. Characterization of the functionalized ZnS-QDs was performed with physicochemical methods such as x-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy, energy dispersive x-ray (EDX) analysis, ultraviolet-visible (UV–vis) and photoluminescence (PL) spectroscopies. The optical band gap of the functionalized ZnS-QDs was determined by using Tauc plot as 4.1 eV. Addition of various herbicides resulted in the linearly fluorescence quenching of the functionalized ZnS-QDs according to the Stern-Volmer equation. The functionalized ZnS-QDs can be used as simple, rapid, and inexpensive nanosensor for practical detection and measurement of various herbicides.

Reversibility and measurement in quantum computing

NASA Astrophysics Data System (ADS)

Leãao, J. P.

1998-03-01

The relation between computation and measurement at a fundamental physical level is yet to be understood. Rolf Landauer was perhaps the first to stress the strong analogy between these two concepts. His early queries have regained pertinence with the recent efforts to developed realizable models of quantum computers. In this context the irreversibility of quantum measurement appears in conflict with the requirement of reversibility of the overall computation associated with the unitary dynamics of quantum evolution. The latter in turn is responsible for the features of superposition and entanglement which make some quantum algorithms superior to classical ones for the same task in speed and resource demand. In this article we advocate an approach to this question which relies on a model of computation designed to enforce the analogy between the two concepts instead of demarcating them as it has been the case so far. The model is introduced as a symmetrization of the classical Turing machine model and is then carried on to quantum mechanics, first as a an abstract local interaction scheme (symbolic measurement) and finally in a nonlocal noninteractive implementation based on Aharonov-Bohm potentials and modular variables. It is suggested that this implementation leads to the most ubiquitous of quantum algorithms: the Discrete Fourier Transform.

Microscopic origin of the fast blue-green luminescence of chemically synthesized non-oxidized silicon quantum dots.

PubMed

Dohnalová, Kateřina; Fučíková, Anna; Umesh, Chinnaswamy P; Humpolíčková, Jana; Paulusse, Jos M J; Valenta, Jan; Zuilhof, Han; Hof, Martin; Gregorkiewicz, Tom

2012-10-22

The microscopic origin of the bright nanosecond blue-green photoluminescence (PL), frequently reported for synthesized organically terminated Si quantum dots (Si-QDs), has not been fully resolved, hampering potential applications of this interesting material. Here a comprehensive study of the PL from alkyl-terminated Si-QDs of 2-3 nm size, prepared by wet chemical synthesis is reported. Results obtained on the ensemble and those from the single nano-object level are compared, and they provide conclusive evidence that efficient and tunable emission arises due to radiative recombination of electron-hole pairs confined in the Si-QDs. This understanding paves the way towards applications of chemical synthesis for the development of Si-QDs with tunable sizes and bandgaps. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Developing an Action Concept Inventory

ERIC Educational Resources Information Center

McGinness, Lachlan P.; Savage, C. M.

2016-01-01

We report on progress towards the development of an Action Concept Inventory (ACI), a test that measures student understanding of action principles in introductory mechanics and optics. The ACI also covers key concepts of many-paths quantum mechanics, from which classical action physics arises. We used a multistage iterative development cycle for…

Representing the Quantum Object through Fiction in Teaching: The Ontological Contribution of Gamow's Narrative as Part of an Introduction to Quantum Physics

ERIC Educational Resources Information Center

Héraud, Jean-Loup; Lautesse, Philippe; Ferlin, Fabrice; Chabot, Hugues

2017-01-01

Our work extends a previous study of epistemological presuppositions in teaching quantum physics in upper scientific secondary school in France. Here, the problematic reference of quantum theory's concepts is treated at the ontological level (the counterintuitive nature of quantum objects). We consider the approach of using narratives describing…

Quantum junction solar cells.

PubMed

Tang, Jiang; Liu, Huan; Zhitomirsky, David; Hoogland, Sjoerd; Wang, Xihua; Furukawa, Melissa; Levina, Larissa; Sargent, Edward H

2012-09-12

Colloidal quantum dot solids combine convenient solution-processing with quantum size effect tuning, offering avenues to high-efficiency multijunction cells based on a single materials synthesis and processing platform. The highest-performing colloidal quantum dot rectifying devices reported to date have relied on a junction between a quantum-tuned absorber and a bulk material (e.g., TiO(2)); however, quantum tuning of the absorber then requires complete redesign of the bulk acceptor, compromising the benefits of facile quantum tuning. Here we report rectifying junctions constructed entirely using inherently band-aligned quantum-tuned materials. Realizing these quantum junction diodes relied upon the creation of an n-type quantum dot solid having a clean bandgap. We combine stable, chemically compatible, high-performance n-type and p-type materials to create the first quantum junction solar cells. We present a family of photovoltaic devices having widely tuned bandgaps of 0.6-1.6 eV that excel where conventional quantum-to-bulk devices fail to perform. Devices having optimal single-junction bandgaps exhibit certified AM1.5 solar power conversion efficiencies of 5.4%. Control over doping in quantum solids, and the successful integration of these materials to form stable quantum junctions, offers a powerful new degree of freedom to colloidal quantum dot optoelectronics.

The IINS/quantum chemical studies of 17α- and 21-hydroxy-derivatives of progesterone

NASA Astrophysics Data System (ADS)

Szyczewski, A.; Hołderna-Natkaniec, K.; Natkaniec, I.

2003-05-01

The inelastic incoherent neutron scattering and quantum chemical studies have been performed on 17 and 21 hydroxy progesterone and the assignment of internal modes have been proposed in the range up to 700 cm -1. The lattice branch of PDS reveals modes which could be attributed to torsions of rings A and D (cyclohexane and cyclopentane) of the pregnane skeleton. An assignment of the torsional vibrations of methyl groups in the range 150-300 cm -1 and the deformation and out-of plane vibrations of CCOH groups has been proposed. An analysis of the effect of hydrogen bonds on PDS spectra has been performed.

Quantum inertia stops superposition: Scan Quantum Mechanics

NASA Astrophysics Data System (ADS)

Gato-Rivera, Beatriz

2017-08-01

Scan Quantum Mechanics is a novel interpretation of some aspects of quantum mechanics in which the superposition of states is only an approximate effective concept. Quantum systems scan all possible states in the superposition and switch randomly and very rapidly among them. A crucial property that we postulate is quantum inertia, that increases whenever a constituent is added, or the system is perturbed with all kinds of interactions. Once the quantum inertia Iq reaches a critical value Icr for an observable, the switching among its different eigenvalues stops and the corresponding superposition comes to an end, leaving behind a system with a well defined value of that observable. Consequently, increasing the mass, temperature, gravitational strength, etc. of a quantum system increases its quantum inertia until the superposition of states disappears for all the observables and the system transmutes into a classical one. Moreover, the process could be reversible. Entanglement can only occur between quantum systems because an exact synchronization between the switchings of the systems involved must be established in the first place and classical systems do not have any switchings to start with. Future experiments might determine the critical inertia Icr corresponding to different observables, which translates into a critical mass Mcr for fixed environmental conditions as well as critical temperatures, critical electric and magnetic fields, etc. In addition, this proposal implies a new radiation mechanism from astrophysical objects with strong gravitational fields, giving rise to non-thermal synchrotron emission, that could contribute to neutron star formation. Superconductivity, superfluidity, Bose-Einstein condensates, and any other physical phenomena at very low temperatures must be reanalyzed in the light of this interpretation, as well as mesoscopic systems in general.

Quantum vacuum noise in physics and cosmology.

PubMed

Davies, P. C. W.

2001-09-01

The concept of the vacuum in quantum field theory is a subtle one. Vacuum states have a rich and complex set of properties that produce distinctive, though usually exceedingly small, physical effects. Quantum vacuum noise is familiar in optical and electronic devices, but in this paper I wish to consider extending the discussion to systems in which gravitation, or large accelerations, are important. This leads to the prediction of vacuum friction: The quantum vacuum can act in a manner reminiscent of a viscous fluid. One result is that rapidly changing gravitational fields can create particles from the vacuum, and in turn the backreaction on the gravitational dynamics operates like a damping force. I consider such effects in early universe cosmology and the theory of quantum black holes, including the possibility that the large-scale structure of the universe might be produced by quantum vacuum noise in an early inflationary phase. I also discuss the curious phenomenon that an observer who accelerates through a quantum vacuum perceives a bath of thermal radiation closely analogous to Hawking radiation from black holes, even though an inertial observer registers no particles. The effects predicted raise very deep and unresolved issues about the nature of quantum particles, the role of the observer, and the relationship between the quantum vacuum and the concepts of information and entropy. (c) 2001 American Institute of Physics.

Note on transmitted complexity for quantum dynamical systems

NASA Astrophysics Data System (ADS)

Watanabe, Noboru; Muto, Masahiro

2017-10-01

Transmitted complexity (mutual entropy) is one of the important measures for quantum information theory developed recently in several ways. We will review the fundamental concepts of the Kossakowski, Ohya and Watanabe entropy and define a transmitted complexity for quantum dynamical systems. This article is part of the themed issue `Second quantum revolution: foundational questions'.

Quantum Metropolis sampling.

PubMed

Temme, K; Osborne, T J; Vollbrecht, K G; Poulin, D; Verstraete, F

2011-03-03

The original motivation to build a quantum computer came from Feynman, who imagined a machine capable of simulating generic quantum mechanical systems--a task that is believed to be intractable for classical computers. Such a machine could have far-reaching applications in the simulation of many-body quantum physics in condensed-matter, chemical and high-energy systems. Part of Feynman's challenge was met by Lloyd, who showed how to approximately decompose the time evolution operator of interacting quantum particles into a short sequence of elementary gates, suitable for operation on a quantum computer. However, this left open the problem of how to simulate the equilibrium and static properties of quantum systems. This requires the preparation of ground and Gibbs states on a quantum computer. For classical systems, this problem is solved by the ubiquitous Metropolis algorithm, a method that has basically acquired a monopoly on the simulation of interacting particles. Here we demonstrate how to implement a quantum version of the Metropolis algorithm. This algorithm permits sampling directly from the eigenstates of the Hamiltonian, and thus evades the sign problem present in classical simulations. A small-scale implementation of this algorithm should be achievable with today's technology.

Quantum phases with differing computational power.

PubMed

Cui, Jian; Gu, Mile; Kwek, Leong Chuan; Santos, Marcelo França; Fan, Heng; Vedral, Vlatko

2012-05-01

The observation that concepts from quantum information has generated many alternative indicators of quantum phase transitions hints that quantum phase transitions possess operational significance with respect to the processing of quantum information. Yet, studies on whether such transitions lead to quantum phases that differ in their capacity to process information remain limited. Here we show that there exist quantum phase transitions that cause a distinct qualitative change in our ability to simulate certain quantum systems under perturbation of an external field by local operations and classical communication. In particular, we show that in certain quantum phases of the XY model, adiabatic perturbations of the external magnetic field can be simulated by local spin operations, whereas the resulting effect within other phases results in coherent non-local interactions. We discuss the potential implications to adiabatic quantum computation, where a computational advantage exists only when adiabatic perturbation results in coherent multi-body interactions.

Transfer of Learning in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha

2005-09-01

We investigate the difficulties that undergraduate students in quantum mechanics courses have in transferring learning from previous courses or within the same course from one context to another by administering written tests and conducting individual interviews. Quantum mechanics is abstract and its paradigm is very different from the classical one. A good grasp of the principles of quantum mechanics requires creating and organizing a knowledge structure consistent with the quantum postulates. Previously learned concepts such as the principle of superposition and probability can be useful in quantum mechanics if students are given opportunity to build associations between new and prior knowledge. We also discuss the need for better alignment between quantum mechanics and modern physics courses taken previously because semi-classical models can impede internalization of the quantum paradigm in more advanced courses.

Toward the realization of a compact chemical sensor platform using quantum cascade lasers

NASA Astrophysics Data System (ADS)

Holthoff, Ellen L.; Marcus, Logan S.; Pellegrino, Paul M.

2015-05-01

The Army is investigating several spectroscopic techniques (e.g., infrared spectroscopy) that could allow for an adaptable sensor platform. Traditionally, chemical sensing platforms have been hampered by the opposing concerns of increasing sensor capability while maintaining a minimal package size. Current sensors, although reasonably sized, are geared to more classical chemical threats, and the ability to expand their capabilities to a broader range of emerging threats is uncertain. Recently, photoacoustic spectroscopy, employed in a sensor format, has shown enormous potential to address these ever-changing threats, while maintaining a compact sensor design. In order to realize the advantage of photoacoustic sensor miniaturization, light sources of comparable size are required. Recent research has employed quantum cascade lasers (QCLs) in combination with MEMS-scale photoacoustic cell designs. The continuous tuning capability of QCLs over a broad wavelength range in the mid-infrared spectral region greatly expands the number of compounds that can be identified. Results have demonstrated that utilizing a tunable QCL with a MEMS-scale photoacoustic cell produces favorable detection limits (ppb levels) for chemical targets (e.g., dimethyl methyl phosphonate (DMMP), vinyl acetate, 1,4-dioxane). Although our chemical sensing research has benefitted from the broad tuning capabilities of QCLs, the limitations of these sources must be considered. Current commercially available tunable systems are still expensive and obviously geared more toward laboratory operation, not fielding. Although the laser element itself is quite small, the packaging, power supply, and controller remain logistical burdens. Additionally, operational features such as continuous wave (CW) modulation and laser output powers while maintaining wide tunability are not yet ideal for a variety of sensing applications. In this paper, we will discuss our continuing evaluation of QCL technology as it matures

Quantum computation for solving linear systems

NASA Astrophysics Data System (ADS)

Cao, Yudong

Quantum computation is a subject born out of the combination between physics and computer science. It studies how the laws of quantum mechanics can be exploited to perform computations much more efficiently than current computers (termed classical computers as oppose to quantum computers). The thesis starts by introducing ideas from quantum physics and theoretical computer science and based on these ideas, introducing the basic concepts in quantum computing. These introductory discussions are intended for non-specialists to obtain the essential knowledge needed for understanding the new results presented in the subsequent chapters. After introducing the basics of quantum computing, we focus on the recently proposed quantum algorithm for linear systems. The new results include i) special instances of quantum circuits that can be implemented using current experimental resources; ii) detailed quantum algorithms that are suitable for a broader class of linear systems. We show that for some particular problems the quantum algorithm is able to achieve exponential speedup over their classical counterparts.

Quantum interpolation for high-resolution sensing.

PubMed

Ajoy, Ashok; Liu, Yi-Xiang; Saha, Kasturi; Marseglia, Luca; Jaskula, Jean-Christophe; Bissbort, Ulf; Cappellaro, Paola

2017-02-28

Recent advances in engineering and control of nanoscale quantum sensors have opened new paradigms in precision metrology. Unfortunately, hardware restrictions often limit the sensor performance. In nanoscale magnetic resonance probes, for instance, finite sampling times greatly limit the achievable sensitivity and spectral resolution. Here we introduce a technique for coherent quantum interpolation that can overcome these problems. Using a quantum sensor associated with the nitrogen vacancy center in diamond, we experimentally demonstrate that quantum interpolation can achieve spectroscopy of classical magnetic fields and individual quantum spins with orders of magnitude finer frequency resolution than conventionally possible. Not only is quantum interpolation an enabling technique to extract structural and chemical information from single biomolecules, but it can be directly applied to other quantum systems for superresolution quantum spectroscopy.

Quantum computer games: Schrödinger cat and hounds

NASA Astrophysics Data System (ADS)

Gordon, Michal; Gordon, Goren

2012-05-01

The quantum computer game 'Schrödinger cat and hounds' is the quantum extension of the well-known classical game fox and hounds. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. 'Schrödinger cat and hounds' demonstrates the effects of superposition, destructive and constructive interference, measurements and entanglement. More advanced concepts, like particle-wave duality and decoherence, can also be taught using the game as a model. The game that has an optimal solution in the classical version, can have many different solutions and a new balance of powers in the quantum world. Game-aided lectures were given to high-school students which showed that it is a valid and entertaining teaching platform.

Pseudospectra in non-Hermitian quantum mechanics

NASA Astrophysics Data System (ADS)

Krejčiřík, D.; Siegl, P.; Tater, M.; Viola, J.

2015-10-01

We propose giving the mathematical concept of the pseudospectrum a central role in quantum mechanics with non-Hermitian operators. We relate pseudospectral properties to quasi-Hermiticity, similarity to self-adjoint operators, and basis properties of eigenfunctions. The abstract results are illustrated by unexpected wild properties of operators familiar from PT -symmetric quantum mechanics.

Improving Students' Chemical Literacy Levels on Thermochemical and Thermodynamics Concepts through a Context-Based Approach

ERIC Educational Resources Information Center

Cigdemoglu, Ceyhan; Geban, Omer

2015-01-01

The aim of this study was to delve into the effect of context-based approach (CBA) over traditional instruction (TI) on students' chemical literacy level related to thermochemical and thermodynamics concepts. Four eleventh-grade classes with 118 students in total taught by two teachers from a public high school in 2012 fall semester were enrolled…

Standoff detection of explosives and chemical agents using broadly tuned external-cavity quantum cascade lasers (EC-QCLs)

NASA Astrophysics Data System (ADS)

Takeuchi, Eric B.; Rayner, Timothy; Weida, Miles; Crivello, Salvatore; Day, Timothy

2007-10-01

Civilian soft targets such as transportation systems are being targeted by terrorists using IEDs and suicide bombers. Having the capability to remotely detect explosives, precursors and other chemicals would enable these assets to be protected with minimal interruption of the flow of commerce. Mid-IR laser technology offers the potential to detect explosives and other chemicals in real-time and from a safe standoff distance. While many of these agents possess "fingerprint" signatures in the mid-IR (i.e. in the 3-20 micron regime), their effective interrogation by a practical, field-deployable system has been limited by size, complexity, reliability and cost constraints of the base laser technology. Daylight Solutions has addressed these shortcomings by developing compact, portable, broadly tunable mid-IR laser sources based upon external-cavity quantum cascade technology. This technology is now being applied by Daylight in system level architectures for standoff and remote detection of explosives, precursors and chemical agents. Several of these architectures and predicted levels of performance will be presented.

Non-Markovianity hinders Quantum Darwinism.

PubMed

Galve, Fernando; Zambrini, Roberta; Maniscalco, Sabrina

2016-01-20

We investigate Quantum Darwinism and the emergence of a classical world from the quantum one in connection with the spectral properties of the environment. We use a microscopic model of quantum environment in which, by changing a simple system parameter, we can modify the information back flow from environment into the system, and therefore its non-Markovian character. We show that the presence of memory effects hinders the emergence of classical objective reality, linking these two apparently unrelated concepts via a unique dynamical feature related to decoherence factors.

Non-Markovianity hinders Quantum Darwinism

NASA Astrophysics Data System (ADS)

Galve, Fernando; Zambrini, Roberta; Maniscalco, Sabrina

2016-01-01

We investigate Quantum Darwinism and the emergence of a classical world from the quantum one in connection with the spectral properties of the environment. We use a microscopic model of quantum environment in which, by changing a simple system parameter, we can modify the information back flow from environment into the system, and therefore its non-Markovian character. We show that the presence of memory effects hinders the emergence of classical objective reality, linking these two apparently unrelated concepts via a unique dynamical feature related to decoherence factors.

Non-Markovianity hinders Quantum Darwinism

PubMed Central

Galve, Fernando; Zambrini, Roberta; Maniscalco, Sabrina

2016-01-01

We investigate Quantum Darwinism and the emergence of a classical world from the quantum one in connection with the spectral properties of the environment. We use a microscopic model of quantum environment in which, by changing a simple system parameter, we can modify the information back flow from environment into the system, and therefore its non-Markovian character. We show that the presence of memory effects hinders the emergence of classical objective reality, linking these two apparently unrelated concepts via a unique dynamical feature related to decoherence factors. PMID:26786857

An Introduction to Multi-player, Multi-choice Quantum Games: Quantum Minority Games & Kolkata Restaurant Problems

NASA Astrophysics Data System (ADS)

Sharif, Puya; Heydari, Hoshang

We give a self contained introduction to a few quantum game protocols, starting with the quantum version of the two-player two-choice game of Prisoners dilemma, followed by an n-player generalization trough the quantum minority games, and finishing with a contribution towards an n-player m-choice generalization with a quantum version of a three-player Kolkata restaurant problem. We have omitted some technical details accompanying these protocols, and instead laid the focus on presenting some general aspects of the field as a whole. This review contains an introduction to the formalism of quantum information theory, as well as to important game theoretical concepts, and is aimed to work as a review suiting economists and game theorists with limited knowledge of quantum physics as well as to physicists with limited knowledge of game theory.

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

NASA Astrophysics Data System (ADS)

Tarumi, Moto; Nakai, Hiromi

2018-05-01

This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

Quantum Mechanics Concept Assessment: Development and Validation Study

ERIC Educational Resources Information Center

Sadaghiani, Homeyra R.; Pollock, Steven J.

2015-01-01

As part of an ongoing investigation of students' learning in first semester upper-division quantum mechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…

Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors.

PubMed

Shi, Rongwei; Liu, Fanglin

2016-06-01

The managed honeybee, Apis mellifera, has been experienced a puzzling event, termed as colony collapse disorder (CCD), in which worker bees abruptly disappear from their hives. Potential factors include parasites, pesticides, malnutrition, and environmental stresses. However, so far, no definitive relationship has been established between specific causal factors and CCD events. Here we theoretically test whether atmospheric environment could disturb the chemical communication between the queen and their workers in a colony. A quantum chemistry method has been used to investigate for the stability of the component of A. mellifera queen mandibular pheromone (QMP), (E)-9-keto-2-decenoic acid (9-ODA), against atmospheric water and free radicals. The results show that 9-ODA is less likely to react with water due to the high barrier heights (~36.5 kcal · mol(-1)) and very low reaction rates. However, it can easily react with triplet oxygen and hydroxyl radicals because of low or negative energy barriers. Thus, the atmospheric free radicals may disturb the chemical communication between the queen and their daughters in a colony. Our pilot study provides new insight for the cause of CCD, which has been reported throughout the world.

Eugene Wigner - A Gedanken Pioneer of the Second Quantum Revolution

NASA Astrophysics Data System (ADS)

Zeilinger, Anton

2014-09-01

Eugene Wigner pointed out very interesting consequences of quantum physics in elegant gedanken experiments. As a result of technical progress, these gedanken experiments have become real experiments and contribute to the development of novel concepts in quantum information science, often called the second quantum revolution.

Increasing the understanding of chemical concepts: The effectiveness of multiple exposures

NASA Astrophysics Data System (ADS)

Bius, Janet H.

Chemistry is difficult because it has multilevels of knowledge with each level presenting challenges in vocabulary, abstract thinking, and symbolic language. Students have to be able to transfer between levels to understand the concepts and the theoretical models of chemistry. The cognitive theories of constructivism and cognitive-load theory are used to explain the difficulties novice learners have with the subject of chemistry and methods to increase success for students. The relationship between external representations, misconceptions and topics on the success of students are addressed. If students do not know the formalisms associated with chemical diagrams and graphs, the representations will decrease student success. Misconceptions can be formed when new information is interpreted based on pre-existing knowledge that is faulty. Topics with large amount of interacting elements that must be processed simultaneously are considered difficult to understand. New variables were created to measure the number of times a student is exposed to a chemical concept. Each variable was coded according to topic and learning environment, which are the lecture and laboratory components of the course, homework assignments and textbook examples. The exposure variables are used to measure the success rate of students on similar exam questions. Question difficulty scales were adapted for this project from those found in the chemical education literature. The exposure variables were tested on each level of the difficulty scales to determine their effect at decreasing the cognitive demand of these questions. The subjects of this study were freshmen science majors at a large Midwest university. The effects of the difficulty scales and exposure variables were measured for those students whose exam scores were in the upper one-fourth percentile, for students whose test scores were in the middle one-half percentile, and the lower one-fourth percentile are those students that scored the

Quantum Information in Non-physics Departments at Liberal Arts Colleges

NASA Astrophysics Data System (ADS)

Westmoreland, Michael

2012-02-01

Quantum information and quantum computing have changed our thinking about the basic concepts of quantum physics. These fields have also introduced exciting new applications of quantum mechanics such as quantum cryptography and non-interactive measurement. It is standard to teach such topics only to advanced physics majors who have completed coursework in quantum mechanics. Recent encounters with teaching quantum cryptography to non-majors and a bout of textbook-writing suggest strategies for teaching this interesting material to those without the standard quantum mechanics background. This talk will share some of those strategies.

Quantum interpolation for high-resolution sensing

PubMed Central

Ajoy, Ashok; Liu, Yi-Xiang; Saha, Kasturi; Marseglia, Luca; Jaskula, Jean-Christophe; Bissbort, Ulf; Cappellaro, Paola

2017-01-01

Recent advances in engineering and control of nanoscale quantum sensors have opened new paradigms in precision metrology. Unfortunately, hardware restrictions often limit the sensor performance. In nanoscale magnetic resonance probes, for instance, finite sampling times greatly limit the achievable sensitivity and spectral resolution. Here we introduce a technique for coherent quantum interpolation that can overcome these problems. Using a quantum sensor associated with the nitrogen vacancy center in diamond, we experimentally demonstrate that quantum interpolation can achieve spectroscopy of classical magnetic fields and individual quantum spins with orders of magnitude finer frequency resolution than conventionally possible. Not only is quantum interpolation an enabling technique to extract structural and chemical information from single biomolecules, but it can be directly applied to other quantum systems for superresolution quantum spectroscopy. PMID:28196889

Experimental and Quantum-Chemical Study of Electronically Excited States of Protolytic Isovanillin Species

NASA Astrophysics Data System (ADS)

Vusovich, O. V.; Tchaikovskaya, O. N.; Sokolova, I. V.; Vasil'eva, N. Yu.

2014-05-01

Methods of electronic spectroscopy and quantum chemistry are used to compare protolytic vanillin and isovanillin species. Three protolytic species: anion, cation, and neutral are distinguished in the ground state of the examined molecules. Vanillin and isovanillin in the ground state in water possess identical spectral characteristics: line positions and intensities in the absorption spectra coincide. Minima of the electrostatic potential demonstrate that the deepest isomer minimum is observed on the carbonyl oxygen atom. However, investigations of the fluorescence spectra show that the radiative properties of isomers differ. An analysis of results of quantum-chemical calculations demonstrate that the long-wavelength ππ* transition in the vanillin absorption spectra is formed due to electron charge transfer from the phenol part of the molecule to oxygen atoms of the methoxy and carbonyl groups, and in the isovanillin absorption spectra, it is formed only on the oxygen atom of the methoxy group. The presence of hydroxyl and carbonyl groups in the structure of the examined molecules leads to the fact that isovanillin in the ground S0 state, the same as vanillin, possesses acidic properties, whereas in the excited S1 state, they possess basic properties. A comparison of the рKа values of aqueous solutions demonstrates that vanillin possesses stronger acidic and basic properties in comparison with isovanillin.

Bending strain engineering in quantum spin hall system for controlling spin currents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Bing; Jin, Kyung-Hwan; Cui, Bin

Quantum spin Hall system can exhibit exotic spin transport phenomena, mediated by its topological edge states. The concept of bending strain engineering to tune the spin transport properties of a quantum spin Hall system is demonstrated. Here, we show that bending strain can be used to control the spin orientation of counter-propagating edge states of a quantum spin system to generate a non-zero spin current. This physics mechanism can be applied to effectively tune the spin current and pure spin current decoupled from charge current in a quantum spin Hall system by control of its bending curvature. Moreover, the curvedmore » quantum spin Hall system can be achieved by the concept of topological nanomechanical architecture in a controllable way, as demonstrated by the material example of Bi/Cl/Si(111) nanofilm. This concept of bending strain engineering of spins via topological nanomechanical architecture affords a promising route towards the realization of topological nano-mechanospintronics.« less

Bending strain engineering in quantum spin hall system for controlling spin currents

DOE PAGES

Huang, Bing; Jin, Kyung-Hwan; Cui, Bin; ...

2017-06-16

Quantum spin Hall system can exhibit exotic spin transport phenomena, mediated by its topological edge states. The concept of bending strain engineering to tune the spin transport properties of a quantum spin Hall system is demonstrated. Here, we show that bending strain can be used to control the spin orientation of counter-propagating edge states of a quantum spin system to generate a non-zero spin current. This physics mechanism can be applied to effectively tune the spin current and pure spin current decoupled from charge current in a quantum spin Hall system by control of its bending curvature. Moreover, the curvedmore » quantum spin Hall system can be achieved by the concept of topological nanomechanical architecture in a controllable way, as demonstrated by the material example of Bi/Cl/Si(111) nanofilm. This concept of bending strain engineering of spins via topological nanomechanical architecture affords a promising route towards the realization of topological nano-mechanospintronics.« less

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions

NASA Astrophysics Data System (ADS)

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-01

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, 13C and 1H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.

The equivalence principle in a quantum world

NASA Astrophysics Data System (ADS)

Bjerrum-Bohr, N. E. J.; Donoghue, John F.; El-Menoufi, Basem Kamal; Holstein, Barry R.; Planté, Ludovic; Vanhove, Pierre

2015-09-01

We show how modern methods can be applied to quantum gravity at low energy. We test how quantum corrections challenge the classical framework behind the equivalence principle (EP), for instance through introduction of nonlocality from quantum physics, embodied in the uncertainty principle. When the energy is small, we now have the tools to address this conflict explicitly. Despite the violation of some classical concepts, the EP continues to provide the core of the quantum gravity framework through the symmetry — general coordinate invariance — that is used to organize the effective field theory (EFT).

A Quantum-Based Similarity Method in Virtual Screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2015-10-02

One of the most widely-used techniques for ligand-based virtual screening is similarity searching. This study adopted the concepts of quantum mechanics to present as state-of-the-art similarity method of molecules inspired from quantum theory. The representation of molecular compounds in mathematical quantum space plays a vital role in the development of quantum-based similarity approach. One of the key concepts of quantum theory is the use of complex numbers. Hence, this study proposed three various techniques to embed and to re-represent the molecular compounds to correspond with complex numbers format. The quantum-based similarity method that developed in this study depending on complex pure Hilbert space of molecules called Standard Quantum-Based (SQB). The recall of retrieved active molecules were at top 1% and top 5%, and significant test is used to evaluate our proposed methods. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints. Simulated virtual screening experiment show that the effectiveness of SQB method was significantly increased due to the role of representational power of molecular compounds in complex numbers forms compared to Tanimoto benchmark similarity measure.

The Analysis of Analogy Use in the Teaching of Introductory Quantum Theory

ERIC Educational Resources Information Center

Didis, Nilufer

2015-01-01

This study analyzes the analogies used in the teaching of introductory quantum theory concepts. Over twelve weeks, the researcher observed each class for a semester and conducted interviews with the students and the instructor. In the interviews, students answered questions about quantum theory concepts, which the instructor had taught them using…

On the Origin of Quantum Diffusion Coefficient and Quantum Potential

NASA Astrophysics Data System (ADS)

Gupta, Aseem

2016-03-01

Synchronizability of space and time experiences between different inhabitants of a spacetime is abstracted as a fundamental premise of Classical physics. Absence thereof i.e. desynchronization between space and time experiences of a system under study and the observer is then studied for a single dimension single particle system. Desynchronization fundamentally makes probability concepts enter physics ab-initio and not as secondary tools to deal with situations wherein incomplete information in situation following perfectly deterministic dynamics demands its introduction. Desynchronization model based on Poisson distribution of events vis-à-vis an observer, leads to expectation of particle's motion as a Brownian motion deriving Nelson's quantum diffusion coefficient naturally, without needing to postulate it. This model also incorporates physical effects akin to those of Bohm's Quantum Potential, again without needing any sub-quantum medium. Schrodinger's equation is shown to be derivable incorporating desynchronization only of space while Quantum Field Theory is shown to model desynchronization of time as well. Fundamental suggestion of the study is that it is desynchronization that is at the root of quantum phenomena rather than sub-micro scales of spacetime. Absence of possibility of synchronization between system's space and time and those of observer is studied. Mathematical modeling of desynchronized evolution explains some intriguing aspects of Quantum Mechanical theory.

Quantum Mechanics for Everyone: Can it be done with Technology?

NASA Astrophysics Data System (ADS)

Zollman, Dean

2004-10-01

The Visual Quantum Mechanics project has created a series of teaching/learning units to introduce quantum physics to a variety of audiences ranging from high school students who normally would not study these topics to undergraduate physics majors. Most recently we have been developing materials relating modern medical procedures and contemporary physics. In all of these materials interactive computer visualizations are coupled with hands-on experiences to create a series of activities which help students learn about some aspects of quantum mechanics. Our goal is to enable students to obtain a qualitative and, where appropriate, a quantitative understanding of contemporary ideas in physics. Included in the instructional materials are student-centered activities that address a variety of concepts in quantum physics and applications to devices such as the light emitting diode, the electron microscope, an inexpensive infrared detection card, and the Star Trek Transporter. Whenever possible the students begin the study of a new concept with an experiment using inexpensive equipment. They, then, build models of the physical phenomenon using interactive computer visualization and conclude by applying those models to new situations. For physics students these visualizations are usually followed by a mathematical approach. For others the visualizations provide a framework for understanding the concepts. Thus, Visual Quantum Mechanics allows a wide range of students to begin to understand the basic concepts, implications and interpretations of quantum physics. At present we are building on this foundation to create materials which show the connection between contemporary physics and modern medical diagnosis. Additional information is available at http://web.phys.ksu.edu/.

Quantum chemistry in environmental pesticide risk assessment.

PubMed

Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

2017-11-01

The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Observation of the Quantum Anomalous Hall Insulator to Anderson Insulator Quantum Phase Transition and its Scaling Behavior.

PubMed

Chang, Cui-Zu; Zhao, Weiwei; Li, Jian; Jain, J K; Liu, Chaoxing; Moodera, Jagadeesh S; Chan, Moses H W

2016-09-16

Fundamental insight into the nature of the quantum phase transition from a superconductor to an insulator in two dimensions, or from one plateau to the next or to an insulator in the quantum Hall effect, has been revealed through the study of its scaling behavior. Here, we report on the experimental observation of a quantum phase transition from a quantum-anomalous-Hall insulator to an Anderson insulator in a magnetic topological insulator by tuning the chemical potential. Our experiment demonstrates the existence of scaling behavior from which we extract the critical exponent for this quantum phase transition. We expect that our work will motivate much further investigation of many properties of quantum phase transition in this new context.

Quantum population and entanglement evolution in photosynthetic process

NASA Astrophysics Data System (ADS)

Zhu, Jing

Applications of the concepts of quantum information theory are usually related to the powerful and counter-intuitive quantum mechanical effects of superposition, interference and entanglement. In this thesis, I examine the role of coherence and entanglement in complex chemical systems. The research has focused mainly on two related projects: The first project is developing a theoretical model to explain the recent ultrafast experiments on excitonic migration in photosynthetic complexes that show long-lived coherence of the order of hundreds of femtoseconds and the second project developing the Grover algorithm for global optimization of complex systems. The first part can be divided into two sections. The first section is investigating the theoretical frame about the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex. The new developed modified scaled hierarchical equation of motion (HEOM) approach is employed for simulating the open quantum system. The second section is investigating the evolution of entanglement in the FMO complex based on the simulation result via scaled HEOM approach. We examine the role of multipartite entanglement in the FMO complex by direct computation of the convex roof optimization for a number of different measures, including pairwise, triplet, quadruple and quintuple sites entanglement. Our results support the hypothesis that multipartite entanglement is maximum primary along the two distinct electronic energy transfer pathways. The second part of this thesis can be separated into two sections. The first section demonstrated that a modified Grover's quantum algorithm can be applied to real problems of finding a global minimum using modest numbers of quantum bits. Calculations of the global minimum of simple test functions and Lennard-Jones clusters have been carried out on a quantum computer simulator using a modified Grover's algorithm. The second section is implementing the basic

Low temperature regulated growth of PbS quantum dots by wet chemical method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Hitanshu, E-mail: hitanshuminhas@gmail.com; Barman, P. B.; Singh, Ragini Raj

2015-08-28

Narrow size distribution with regulated synthesis of lead sulfide (PbS) quantum dots (QDs) was achieved through wet chemical method. Different concentrations of 2-mercaptoethanol (capping agent) were used for tailoring the QDs size. Transmission electron microscopy and X-ray diffraction studies revealed that the QDs have mean diameters between 6 to 15 nm. The optical absorption spectra were compared to the predictions of a theoretical model for the electronic structure. The theory agrees well with experiment for QDs larger than 7 nm, but for smaller dots there is some deviation from the theoretical predictions. Consequently, the produced particles are having monodispersity, good water solubility,more » stability and may be good arguments to be biologically compatible due to the use of 2-mercaptoethanol.« less

Implementing Diffie-Hellman key exchange using quantum EPR pairs

NASA Astrophysics Data System (ADS)

Mandal, Sayonnha; Parakh, Abhishek

2015-05-01

This paper implements the concepts of perfect forward secrecy and the Diffie-Hellman key exchange using EPR pairs to establish and share a secret key between two non-authenticated parties and transfer messages between them without the risk of compromise. Current implementations of quantum cryptography are based on the BB84 protocol, which is susceptible to siphoning attacks on the multiple photons emitted by practical laser sources. This makes BB84-based quantum cryptography protocol unsuitable for network computing environments. Diffie-Hellman does not require the two parties to be mutually authenticated to each other, yet it can provide a basis for a number of authenticated protocols, most notably the concept of perfect forward secrecy. The work proposed in this paper provides a new direction in utilizing quantum EPR pairs in quantum key exchange. Although, classical cryptography boasts of efficient and robust protocols like the Diffie-Hellman key exchange, in the current times, with the advent of quantum computing they are very much vulnerable to eavesdropping and cryptanalytic attacks. Using quantum cryptographic principles, however, these classical encryption algorithms show more promise and a more robust and secure structure for applications. The unique properties of quantum EPR pairs also, on the other hand, go a long way in removing attacks like eavesdropping by their inherent nature of one particle of the pair losing its state if a measurement occurs on the other. The concept of perfect forward secrecy is revisited in this paper to attribute tighter security to the proposed protocol.

Bonding in phase change materials: concepts and misconceptions

NASA Astrophysics Data System (ADS)

Jones, R. O.

2018-04-01

Bonding concepts originating in chemistry are surveyed from a condensed matter perspective, beginning around 1850 with ‘valence’ and the word ‘bond’ itself. The analysis of chemical data in the 19th century resulted in astonishing progress in understanding the connectivity and stereochemistry of molecules, almost without input from physicists until the development of quantum mechanics in 1925 and afterwards. The valence bond method popularized by Pauling and the molecular orbital methods of Hund, Mulliken, Bloch, and Hückel play major roles in the subsequent development, as does the central part played by the kinetic energy in covalent bonding (Ruedenberg and others). ‘Metallic’ (free electron) and related approaches, including pseudopotential and density functional theories, have been remarkably successful in understanding structures and bonding in molecules and solids. We discuss these concepts in the context of phase change materials, which involve the rapid and reversible transition between amorphous and crystalline states, and note the confusion that some have caused, in particular ‘resonance’ and ‘resonant bonding’.

Generalized Geometric Quantum Speed Limits

NASA Astrophysics Data System (ADS)

Pires, Diego Paiva; Cianciaruso, Marco; Céleri, Lucas C.; Adesso, Gerardo; Soares-Pinto, Diogo O.

2016-04-01

The attempt to gain a theoretical understanding of the concept of time in quantum mechanics has triggered significant progress towards the search for faster and more efficient quantum technologies. One of such advances consists in the interpretation of the time-energy uncertainty relations as lower bounds for the minimal evolution time between two distinguishable states of a quantum system, also known as quantum speed limits. We investigate how the nonuniqueness of a bona fide measure of distinguishability defined on the quantum-state space affects the quantum speed limits and can be exploited in order to derive improved bounds. Specifically, we establish an infinite family of quantum speed limits valid for unitary and nonunitary evolutions, based on an elegant information geometric formalism. Our work unifies and generalizes existing results on quantum speed limits and provides instances of novel bounds that are tighter than any established one based on the conventional quantum Fisher information. We illustrate our findings with relevant examples, demonstrating the importance of choosing different information metrics for open system dynamics, as well as clarifying the roles of classical populations versus quantum coherences, in the determination and saturation of the speed limits. Our results can find applications in the optimization and control of quantum technologies such as quantum computation and metrology, and might provide new insights in fundamental investigations of quantum thermodynamics.

The uncertainty principle and quantum chaos

NASA Technical Reports Server (NTRS)

Chirikov, Boris V.

1993-01-01

The conception of quantum chaos is described in some detail. The most striking feature of this novel phenomenon is that all the properties of classical dynamical chaos persist here but, typically, on the finite and different time scales only. The ultimate origin of such a universal quantum stability is in the fundamental uncertainty principle which makes discrete the phase space and, hence, the spectrum of bounded quantum motion. Reformulation of the ergodic theory, as a part of the general theory of dynamical systems, is briefly discussed.

An Investigation into the Relationship between Students' Conceptions of the Particulate Nature of Matter and Their Understanding of Chemical Bonding

ERIC Educational Resources Information Center

Othman, Jazilah; Treagust, David F.; Chandrasegaran, A. L.

2008-01-01

A thorough understanding of chemical bonding requires familiarity with the particulate nature of matter. In this study, a two-tier multiple-choice diagnostic instrument consisting of ten items (five items involving each of the two concepts) was developed to assess students' understanding of the particulate nature of matter and chemical bonding so…

Quantum Dots: An Experiment for Physical or Materials Chemistry

ERIC Educational Resources Information Center

Winkler, L. D.; Arceo, J. F.; Hughes, W. C.; DeGraff, B. A.; Augustine, B. H.

2005-01-01

An experiment is conducted for obtaining quantum dots for physical or materials chemistry. This experiment serves to both reinforce the basic concept of quantum confinement and providing a useful bridge between the molecular and solid-state world.

The Collaboration of Cooperative Learning and Conceptual Change: Enhancing the Students' Understanding of Chemical Bonding Concepts

ERIC Educational Resources Information Center

Eymur, Gülüzar; Geban, Ömer

2017-01-01

The main purpose of this study was to investigate the effects of cooperative learning based on conceptual change approach instruction on ninth-grade students' understanding in chemical bonding concepts compared to traditional instruction. Seventy-two ninth-grade students from two intact chemistry classes taught by the same teacher in a public high…

A quantum–quantum Metropolis algorithm

PubMed Central

Yung, Man-Hong; Aspuru-Guzik, Alán

2012-01-01

The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584

Conceptual Foundations of Quantum Mechanics:. the Role of Evidence Theory, Quantum Sets, and Modal Logic

NASA Astrophysics Data System (ADS)

Resconi, Germano; Klir, George J.; Pessa, Eliano

Recognizing that syntactic and semantic structures of classical logic are not sufficient to understand the meaning of quantum phenomena, we propose in this paper a new interpretation of quantum mechanics based on evidence theory. The connection between these two theories is obtained through a new language, quantum set theory, built on a suggestion by J. Bell. Further, we give a modal logic interpretation of quantum mechanics and quantum set theory by using Kripke's semantics of modal logic based on the concept of possible worlds. This is grounded on previous work of a number of researchers (Resconi, Klir, Harmanec) who showed how to represent evidence theory and other uncertainty theories in terms of modal logic. Moreover, we also propose a reformulation of the many-worlds interpretation of quantum mechanics in terms of Kripke's semantics. We thus show how three different theories — quantum mechanics, evidence theory, and modal logic — are interrelated. This opens, on one hand, the way to new applications of quantum mechanics within domains different from the traditional ones, and, on the other hand, the possibility of building new generalizations of quantum mechanics itself.

Unforgeable Noise-Tolerant Quantum Tokens

NASA Astrophysics Data System (ADS)

Yao, Norman; Pastawski, Fernando; Jiang, Liang; Lukin, Mikhail; Cirac, Ignacio

2012-06-01

The realization of devices which harness the laws of quantum mechanics represents an exciting challenge at the interface of modern technology and fundamental science. An exemplary paragon of the power of such quantum primitives is the concept of ``quantum money.'' A dishonest holder of a quantum bank-note will invariably fail in any forging attempts; indeed, under assumptions of ideal measurements and decoherence-free memories such security is guaranteed by the no-cloning theorem. In any practical situation, however, noise, decoherence and operational imperfections abound. Thus, the development of secure ``quantum money''-type primitives capable of tolerating realistic infidelities is of both practical and fundamental importance. Here, we propose a novel class of such protocols and demonstrate their tolerance to noise; moreover, we prove their rigorous security by determining tight fidelity thresholds. Our proposed protocols require only the ability to prepare, store and measure single qubit quantum memories, making their experimental realization accessible with current technologies.

No-cloning of quantum steering

NASA Astrophysics Data System (ADS)

Chiu, Ching-Yi; Lambert, Neill; Liao, Teh-Lu; Nori, Franco; Li, Che-Ming

2016-06-01

Einstein-Podolsky-Rosen (EPR) steering allows two parties to verify their entanglement, even if one party’s measurements are untrusted. This concept has not only provided new insights into the nature of non-local spatial correlations in quantum mechanics, but also serves as a resource for one-sided device-independent quantum information tasks. Here, we investigate how EPR steering behaves when one-half of a maximally entangled pair of qudits (multidimensional quantum systems) is cloned by a universal cloning machine. We find that EPR steering, as verified by a criterion based on the mutual information between qudits, can only be found in one of the copy subsystems but not both. We prove that this is also true for the single-system analogue of EPR steering. We find that this restriction, which we term ‘no-cloning of quantum steering’, elucidates the physical reason why steering can be used to secure sources and channels against cloning-based attacks when implementing quantum communication and quantum computation protocols.

Quantum mechanics of excitation transport in photosynthetic complexes: a key issues review.

PubMed

Levi, Federico; Mostarda, Stefano; Rao, Francesco; Mintert, Florian

2015-07-01

For a long time microscopic physical descriptions of biological processes have been based on quantum mechanical concepts and tools, and routinely employed by chemical physicists and quantum chemists. However, the last ten years have witnessed new developments on these studies from a different perspective, rooted in the framework of quantum information theory. The process that more, than others, has been subject of intense research is the transfer of excitation energy in photosynthetic light-harvesting complexes, a consequence of the unexpected experimental discovery of oscillating signals in such highly noisy systems. The fundamental interdisciplinary nature of this research makes it extremely fascinating, but can also constitute an obstacle to its advance. Here in this review our objective is to provide an essential summary of the progress made in the theoretical description of excitation energy dynamics in photosynthetic systems from a quantum mechanical perspective, with the goal of unifying the language employed by the different communities. This is initially realized through a stepwise presentation of the fundamental building blocks used to model excitation transfer, including protein dynamics and the theory of open quantum system. Afterwards, we shall review how these models have evolved as a consequence of experimental discoveries; this will lead us to present the numerical techniques that have been introduced to quantitatively describe photo-absorbed energy dynamics. Finally, we shall discuss which mechanisms have been proposed to explain the unusual coherent nature of excitation transport and what insights have been gathered so far on the potential functional role of such quantum features.

Toward structural dynamics: protein motions viewed by chemical shift modulations and direct detection of C'N multiple-quantum relaxation.

PubMed

Mori, Mirko; Kateb, Fatiha; Bodenhausen, Geoffrey; Piccioli, Mario; Abergel, Daniel

2010-03-17

Multiple quantum relaxation in proteins reveals unexpected relationships between correlated or anti-correlated conformational backbone dynamics in alpha-helices or beta-sheets. The contributions of conformational exchange to the relaxation rates of C'N coherences (i.e., double- and zero-quantum coherences involving backbone carbonyl (13)C' and neighboring amide (15)N nuclei) depend on the kinetics of slow exchange processes, as well as on the populations of the conformations and chemical shift differences of (13)C' and (15)N nuclei. The relaxation rates of C'N coherences, which reflect concerted fluctuations due to slow chemical shift modulations (CSMs), were determined by direct (13)C detection in diamagnetic and paramagnetic proteins. In well-folded proteins such as lanthanide-substituted calbindin (CaLnCb), copper,zinc superoxide dismutase (Cu,Zn SOD), and matrix metalloproteinase (MMP12), slow conformational exchange occurs along the entire backbone. Our observations demonstrate that relaxation rates of C'N coherences arising from slow backbone dynamics have positive signs (characteristic of correlated fluctuations) in beta-sheets and negative signs (characteristic of anti-correlated fluctuations) in alpha-helices. This extends the prospects of structure-dynamics relationships to slow time scales that are relevant for protein function and enzymatic activity.

Quantum chemical calculations of Cr2O3/SnO2 using density functional theory method

NASA Astrophysics Data System (ADS)

Jawaher, K. Rackesh; Indirajith, R.; Krishnan, S.; Robert, R.; Das, S. Jerome

2018-03-01

Quantum chemical calculations have been employed to study the molecular effects produced by Cr2O3/SnO2 optimised structure. The theoretical parameters of the transparent conducting metal oxides were calculated using DFT / B3LYP / LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated using first-order hyperpolarisability calculation. The calculated HOMO-LUMO analysis explains the charge transfer interaction between the molecule. In addition, MEP and Mulliken atomic charges were also calculated and analysed.

What is complementarity?: Niels Bohr and the architecture of quantum theory

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2014-12-01

This article explores Bohr’s argument, advanced under the heading of ‘complementarity,’ concerning quantum phenomena and quantum mechanics, and its physical and philosophical implications. In Bohr, the term complementarity designates both a particular concept and an overall interpretation of quantum phenomena and quantum mechanics, in part grounded in this concept. While the argument of this article is primarily philosophical, it will also address, historically, the development and transformations of Bohr’s thinking, under the impact of the development of quantum theory and Bohr’s confrontation with Einstein, especially their exchange concerning the EPR experiment, proposed by Einstein, Podolsky and Rosen in 1935. Bohr’s interpretation was progressively characterized by a more radical epistemology, in its ultimate form, which was developed in the 1930s and with which I shall be especially concerned here, defined by his new concepts of phenomenon and atomicity. According to this epistemology, quantum objects are seen as indescribable and possibly even as inconceivable, and as manifesting their existence only in the effects of their interactions with measuring instruments upon those instruments, effects that define phenomena in Bohr’s sense. The absence of causality is an automatic consequence of this epistemology. I shall also consider how probability and statistics work under these epistemological conditions.

Studies in the Theory of Quantum Games

NASA Astrophysics Data System (ADS)

Iqbal, Azhar

2005-03-01

Theory of quantum games is a new area of investigation that has gone through rapid development during the last few years. Initial motivation for playing games, in the quantum world, comes from the possibility of re-formulating quantum communication protocols, and algorithms, in terms of games between quantum and classical players. The possibility led to the view that quantum games have a potential to provide helpful insight into working of quantum algorithms, and even in finding new ones. This thesis analyzes and compares some interesting games when played classically and quantum mechanically. A large part of the thesis concerns investigations into a refinement notion of the Nash equilibrium concept. The refinement, called an evolutionarily stable strategy (ESS), was originally introduced in 1970s by mathematical biologists to model an evolving population using techniques borrowed from game theory. Analysis is developed around a situation when quantization changes ESSs without affecting corresponding Nash equilibria. Effects of quantization on solution-concepts other than Nash equilibrium are presented and discussed. For this purpose the notions of value of coalition, backwards-induction outcome, and subgame-perfect outcome are selected. Repeated games are known to have different information structure than one-shot games. Investigation is presented into a possible way where quantization changes the outcome of a repeated game. Lastly, two new suggestions are put forward to play quantum versions of classical matrix games. The first one uses the association of De Broglie's waves, with travelling material objects, as a resource for playing a quantum game. The second suggestion concerns an EPR type setting exploiting directly the correlations in Bell's inequalities to play a bi-matrix game.

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions.

PubMed

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-10

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, (13)C and (1)H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data. Copyright © 2014 Elsevier B.V. All rights reserved.

Concepts, Methods, and Data Sources for Cumulative Health Risk Assessment of Multiple Chemicals, Exposures and Effects: A Resource Document (Final Report, 2008)

EPA Science Inventory

EPA announced the availability of the final report, Concepts, Methods, and Data Sources for Cumulative Health Risk Assessment of Multiple Chemicals, Exposures and Effects: A Resource Document. This report provides the concepts, methods and data sources needed to assist in...

Quantum speed limits: from Heisenberg’s uncertainty principle to optimal quantum control

NASA Astrophysics Data System (ADS)

Deffner, Sebastian; Campbell, Steve

2017-11-01

One of the most widely known building blocks of modern physics is Heisenberg’s indeterminacy principle. Among the different statements of this fundamental property of the full quantum mechanical nature of physical reality, the uncertainty relation for energy and time has a special place. Its interpretation and its consequences have inspired continued research efforts for almost a century. In its modern formulation, the uncertainty relation is understood as setting a fundamental bound on how fast any quantum system can evolve. In this topical review we describe important milestones, such as the Mandelstam-Tamm and the Margolus-Levitin bounds on the quantum speed limit, and summarise recent applications in a variety of current research fields—including quantum information theory, quantum computing, and quantum thermodynamics amongst several others. To bring order and to provide an access point into the many different notions and concepts, we have grouped the various approaches into the minimal time approach and the geometric approach, where the former relies on quantum control theory, and the latter arises from measuring the distinguishability of quantum states. Due to the volume of the literature, this topical review can only present a snapshot of the current state-of-the-art and can never be fully comprehensive. Therefore, we highlight but a few works hoping that our selection can serve as a representative starting point for the interested reader.

The Effectiveness of Conceptual Change Texts in Remediating High School Students' Alternative Conceptions Concerning Chemical Equilibrium

ERIC Educational Resources Information Center

Ozmen, Haluk

2007-01-01

This study investigated the effectiveness of conceptual change texts in remediating high school students' alternative conceptions concerning chemical equilibrium. A quasi-experimental design was used in this study. The subjects for this study consisted of a total 78 tenth-grade students, 38 of them in the experimental group and 40 of them in the…

Development and validation of an achievement test in introductory quantum mechanics: The Quantum Mechanics Visualization Instrument (QMVI)

NASA Astrophysics Data System (ADS)

Cataloglu, Erdat

The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate

Daemonic ergotropy: enhanced work extraction from quantum correlations

NASA Astrophysics Data System (ADS)

Francica, Gianluca; Goold, John; Plastina, Francesco; Paternostro, Mauro

2017-03-01

We investigate how the presence of quantum correlations can influence work extraction in closed quantum systems, establishing a new link between the field of quantum non-equilibrium thermodynamics and the one of quantum information theory. We consider a bipartite quantum system and we show that it is possible to optimize the process of work extraction, thanks to the correlations between the two parts of the system, by using an appropriate feedback protocol based on the concept of ergotropy. We prove that the maximum gain in the extracted work is related to the existence of quantum correlations between the two parts, quantified by either quantum discord or, for pure states, entanglement. We then illustrate our general findings on a simple physical situation consisting of a qubit system.

Chemically modulated graphene quantum dot for tuning the photoluminescence as novel sensory probe

NASA Astrophysics Data System (ADS)

Hwang, Eunhee; Hwang, Hee Min; Shin, Yonghun; Yoon, Yeoheung; Lee, Hanleem; Yang, Junghee; Bak, Sora; Lee, Hyoyoung

2016-12-01

A band gap tuning of environmental-friendly graphene quantum dot (GQD) becomes a keen interest for novel applications such as photoluminescence (PL) sensor. Here, for tuning the band gap of GQD, a hexafluorohydroxypropanyl benzene (HFHPB) group acted as a receptor of a chemical warfare agent was chemically attached on the GQD via the diazonium coupling reaction of HFHPB diazonium salt, providing new HFHPB-GQD material. With a help of the electron withdrawing HFHPB group, the energy band gap of the HFHPB-GQD was widened and its PL decay life time decreased. As designed, after addition of dimethyl methyl phosphonate (DMMP), the PL intensity of HFHPB-GQD sensor sharply increased up to approximately 200% through a hydrogen bond with DMMP. The fast response and short recovery time was proven by quartz crystal microbalance (QCM) analysis. This HFHPB-GQD sensor shows highly sensitive to DMMP in comparison with GQD sensor without HFHPB and graphene. In addition, the HFHPB-GQD sensor showed high selectivity only to the phosphonate functional group among many other analytes and also stable enough for real device applications. Thus, the tuning of the band gap of the photoluminescent GQDs may open up new promising strategies for the molecular detection of target substrates.

Chemically modulated graphene quantum dot for tuning the photoluminescence as novel sensory probe

PubMed Central

Hwang, Eunhee; Hwang, Hee Min; Shin, Yonghun; Yoon, Yeoheung; Lee, Hanleem; Yang, Junghee; Bak, Sora; Lee, Hyoyoung

2016-01-01

A band gap tuning of environmental-friendly graphene quantum dot (GQD) becomes a keen interest for novel applications such as photoluminescence (PL) sensor. Here, for tuning the band gap of GQD, a hexafluorohydroxypropanyl benzene (HFHPB) group acted as a receptor of a chemical warfare agent was chemically attached on the GQD via the diazonium coupling reaction of HFHPB diazonium salt, providing new HFHPB-GQD material. With a help of the electron withdrawing HFHPB group, the energy band gap of the HFHPB-GQD was widened and its PL decay life time decreased. As designed, after addition of dimethyl methyl phosphonate (DMMP), the PL intensity of HFHPB-GQD sensor sharply increased up to approximately 200% through a hydrogen bond with DMMP. The fast response and short recovery time was proven by quartz crystal microbalance (QCM) analysis. This HFHPB-GQD sensor shows highly sensitive to DMMP in comparison with GQD sensor without HFHPB and graphene. In addition, the HFHPB-GQD sensor showed high selectivity only to the phosphonate functional group among many other analytes and also stable enough for real device applications. Thus, the tuning of the band gap of the photoluminescent GQDs may open up new promising strategies for the molecular detection of target substrates. PMID:27991584

Synthesis, vibrational and quantum chemical investigations of hydrogen bonded complex betaine dihydrogen selenite

NASA Astrophysics Data System (ADS)

Arjunan, V.; Marchewka, Mariusz K.; Kalaivani, M.

2012-10-01

The molecular complex of betaine with selenious acid namely, betaine dihydrogen selenite (C5H13NO5Se, BDHSe) was synthesised by the reaction of betaine and SeO2 in a 1:1:1 solution of isopropanol, methanol and water. Crystals were grown from this solution by cooling to 253 K for few days. The complex was formed without accompanying proton transfer from selenious acid molecule to betaine. The complete vibrational assignments and analysis of BDHSe have been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G∗∗, 6-31G∗∗, cc-pVDZ and 3-21G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of BDHSe were determined by the DFT method. The 1H and 13C isotropic chemical shifts (δ ppm) of BDHSe with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. SHG experiment was carried out using Kurtz-Perry powder technique. The efficiency of second harmonic generation for BDHSe was estimated relatively to KDP: deff = 0.97 deff (KDP).

The quantum phase-transitions of water

NASA Astrophysics Data System (ADS)

Fillaux, François

2017-08-01

It is shown that hexagonal ices and steam are macroscopically quantum condensates, with continuous spacetime-translation symmetry, whereas liquid water is a quantum fluid with broken time-translation symmetry. Fusion and vaporization are quantum phase-transitions. The heat capacities, the latent heats, the phase-transition temperatures, the critical temperature, the molar volume expansion of ice relative to water, as well as neutron scattering data and dielectric measurements are explained. The phase-transition mechanisms along with the key role of quantum interferences and that of Hartley-Shannon's entropy are enlightened. The notions of chemical bond and force-field are questioned.

Elucidating reaction mechanisms on quantum computers.

PubMed

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating reaction mechanisms on quantum computers

PubMed Central

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

Elucidating reaction mechanisms on quantum computers

NASA Astrophysics Data System (ADS)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating Reaction Mechanisms on Quantum Computers

NASA Astrophysics Data System (ADS)

Wiebe, Nathan; Reiher, Markus; Svore, Krysta; Wecker, Dave; Troyer, Matthias

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.

Eigenforms, Discrete Processes and Quantum Processes

NASA Astrophysics Data System (ADS)

Kauffman, Louis H.

2012-05-01

This essay is a discussion of the concept of eigenform, due to Heinz von Foerster, and its relationship with discrete physics and quantum mechanics. We interpret the square root of minus one as a simple oscillatory process - a clock, and as an eigenform. By taking a generalization of this identification of i as a clock and eigenform, we show how quantum mechanics emerges from discrete physics.

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

PubMed

Wu, Xin; Koslowski, Axel; Thiel, Walter

2012-07-10

In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

NASA Astrophysics Data System (ADS)

Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

1997-07-01

Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

On the physical realizability of quantum stochastic walks

NASA Astrophysics Data System (ADS)

Taketani, Bruno; Govia, Luke; Schuhmacher, Peter; Wilhelm, Frank

Quantum walks are a promising framework that can be used to both understand and implement quantum information processing tasks. The recently developed quantum stochastic walk combines the concepts of a quantum walk and a classical random walk through open system evolution of a quantum system, and have been shown to have applications in as far reaching fields as artificial intelligence. However, nature puts significant constraints on the kind of open system evolutions that can be realized in a physical experiment. In this work, we discuss the restrictions on the allowed open system evolution, and the physical assumptions underpinning them. We then introduce a way to circumvent some of these restrictions, and simulate a more general quantum stochastic walk on a quantum computer, using a technique we call quantum trajectories on a quantum computer. We finally describe a circuit QED approach to implement discrete time quantum stochastic walks.

Quantum Information Theory - an Invitation

NASA Astrophysics Data System (ADS)

Werner, Reinhard F.

Quantum information and quantum computers have received a lot of public attention recently. Quantum computers have been advertised as a kind of warp drive for computing, and indeed the promise of the algorithms of Shor and Grover is to perform computations which are extremely hard or even provably impossible on any merely ``classical'' computer.In this article I shall give an account of the basic concepts of quantum information theory is given, staying as much as possible in the area of general agreement.The article is divided into two parts. The first (up to the end of Sect. 2.5) is mostly in plain English, centered around the exploration of what can or cannot be done with quantum systems as information carriers. The second part, Sect. 2.6, then gives a description of the mathematical structures and of some of the tools needed to develop the theory.

Concepts and technology development towards a platform for macroscopic quantum experiments in space

NASA Astrophysics Data System (ADS)

Kaltenbaek, Rainer

Tremendous progress has been achieved in space technology over the last decade. This technological heritage promises enabling applications of quantum technology in space already now or in the near future. Heritage in laser and optical technologies from LISA Pathfinder comprises core technologies required for quantum optical experiments. Low-noise micro-thruster technology from GAIA allows achieving an impressive quality of microgravity, and passive radiative cooling approaches as in the James Webb Space Telescope may be adapted for achieving cryogenic temperatures. Developments like these have rendered space an increasingly attractive platform for quantum-enhanced sensing and for fundamental tests of physics using quantum technology. In particular, there already have been significant efforts towards ralizing atom interferometry and atomic clocks in space as well as efforts to harness space as an environment for fundamental tests of physics using quantum optomechanics and high-mass matter-wave interferometry. Here, we will present recent efforts in spacecraft design and technology development towards this latter goal in the context of the mission proposal MAQRO.

Quantum speed limits in open system dynamics.

PubMed

del Campo, A; Egusquiza, I L; Plenio, M B; Huelga, S F

2013-02-01

Bounds to the speed of evolution of a quantum system are of fundamental interest in quantum metrology, quantum chemical dynamics, and quantum computation. We derive a time-energy uncertainty relation for open quantum systems undergoing a general, completely positive, and trace preserving evolution which provides a bound to the quantum speed limit. When the evolution is of the Lindblad form, the bound is analogous to the Mandelstam-Tamm relation which applies in the unitary case, with the role of the Hamiltonian being played by the adjoint of the generator of the dynamical semigroup. The utility of the new bound is exemplified in different scenarios, ranging from the estimation of the passage time to the determination of precision limits for quantum metrology in the presence of dephasing noise.

Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

PubMed

Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

2011-06-02

Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2011-09-01

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2009-02-01

Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

Quantum Finance

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.

2007-09-01

Foreword; Preface; Acknowledgements; 1. Synopsis; Part I. Fundamental Concepts of Finance: 2. Introduction to finance; 3. Derivative securities; Part II. Systems with Finite Number of Degrees of Freedom: 4. Hamiltonians and stock options; 5. Path integrals and stock options; 6. Stochastic interest rates' Hamiltonians and path integrals; Part III. Quantum Field Theory of Interest Rates Models: 7. Quantum field theory of forward interest rates; 8. Empirical forward interest rates and field theory models; 9. Field theory of Treasury Bonds' derivatives and hedging; 10. Field theory Hamiltonian of forward interest rates; 11. Conclusions; Appendix A: mathematical background; Brief glossary of financial terms; Brief glossary of physics terms; List of main symbols; References; Index.

Imagery, intuition and imagination in quantum physics education

NASA Astrophysics Data System (ADS)

Stapleton, Andrew J.

2018-03-01

In response to the authors, I demonstrate how threshold concepts offer a means to both contextualise teaching and learning of quantum physics and help transform students into the culture of physics, and as a way to identify particularly troublesome concepts within quantum physics. By drawing parallels from my own doctoral research in another area of contemporary physics—special relativity—I highlight concepts that require an ontological change, namely a shift beyond the reality of everyday Newtonian experience such as time dilation and length contraction, as being troublesome concepts that can present barriers to learning with students often asking "is it real?". Similarly, the domain of quantum physics requires students to move beyond "common sense" perception as it brings into sharp focus the difference between what is experienced via the sense perceptions and the mental abstraction of phenomena. And it's this issue that highlights the important role imagery and creativity have both in quantum physics and in the evolution of physics more generally, and lies in stark contrast to the apparent mathematical focus and lack of opportunity for students to explore ontological issues evident in the authors' research. By reflecting on the authors' observations of a focus on mathematical formalisms and problem solving at the expense of alternative approaches, I explore the dialectic between Heisenberg's highly mathematical approach and Schrödinger's mechanical wave view of the atom, together with its conceptual imagery, at the heart of the evolution of quantum mechanics. In turn, I highlight the significance of imagery, imagination and intuition in quantum physics, together with the importance of adopting an epistemological pluralism—multiple ways of knowing and thinking—in physics education. Again drawing parallels with the authors' work and my own, I identify the role thought experiments have in both quantum physics education and in physics more generally. By

Device-Independent Tests of Classical and Quantum Dimensions

NASA Astrophysics Data System (ADS)

Gallego, Rodrigo; Brunner, Nicolas; Hadley, Christopher; Acín, Antonio

2010-12-01

We address the problem of testing the dimensionality of classical and quantum systems in a “black-box” scenario. We develop a general formalism for tackling this problem. This allows us to derive lower bounds on the classical dimension necessary to reproduce given measurement data. Furthermore, we generalize the concept of quantum dimension witnesses to arbitrary quantum systems, allowing one to place a lower bound on the Hilbert space dimension necessary to reproduce certain data. Illustrating these ideas, we provide simple examples of classical and quantum dimension witnesses.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Software Systems for High-performance Quantum Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humble, Travis S; Britt, Keith A

Quantum computing promises new opportunities for solving hard computational problems, but harnessing this novelty requires breakthrough concepts in the design, operation, and application of computing systems. We define some of the challenges facing the development of quantum computing systems as well as software-based approaches that can be used to overcome these challenges. Following a brief overview of the state of the art, we present models for the quantum programming and execution models, the development of architectures for hybrid high-performance computing systems, and the realization of software stacks for quantum networking. This leads to a discussion of the role that conventionalmore » computing plays in the quantum paradigm and how some of the current challenges for exascale computing overlap with those facing quantum computing.« less

Quantum tunneling of magnetization and related phenomena in molecular materials.

PubMed

Gatteschi, Dante; Sessoli, Roberta

2003-01-20

Molecules comprising a large number of coupled paramagnetic centers are attracting much interest because they may show properties which are intermediate between those of simple paramagnets and classical bulk magnets and provide unambiguous evidence of quantum size effects in magnets. To date, two cluster families, usually referred to as Mn12 and Fe8, have been used to test theories. However, it is reasonable to predict that other classes of molecules will be discovered which have similar or superior properties. To do this it is necessary that synthetic chemists have a good understanding of the correlation between the structure and properties of the molecules, for this it is necessary that concepts such as quantum tunneling, quantum coherence, quantum oscillations are understood. The goal of this article is to review the fundamental concepts needed to understand quantum size effects in molecular magnets and to critically report what has been done in the field to date.

Local quantum thermal susceptibility

NASA Astrophysics Data System (ADS)

de Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

2016-09-01

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions.

On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study

NASA Astrophysics Data System (ADS)

Durbeej, Bo; Eriksson, Leif A.

2003-06-01

The structural origin of the bathochromic shift assumed by the electronic absorption spectrum of protein-bound astaxanthin, the carotenoid that upon binding to crustacyanin is responsible for the blue colouration of lobster shell, is investigated by means of quantum chemical methods. The calculations suggest that the bathochromic shift is largely due to one of the astaxanthin C4 keto groups being hydrogen-bonded to a histidine residue of the surrounding protein, and that the effect of this histidine is directly dependent on its protonation state. Out of the different methodologies (CIS, TD-DFT, and ZINDO/S) employed to calculate wavelengths of maximum absorption, the best agreement with experimental data is obtained using the semiempirical ZINDO/S method.

Low Temperature Synthesis of CdSe Quantum Dots with Amine Derivative and Their Chemical Kinetics

NASA Astrophysics Data System (ADS)

Seongmi Hwang,; Youngmin Choi,; Sunho Jeong,; Hakyun Jung,; Chang Gyoun Kim,; Teak-Mo Chung,; Beyong-Hwan Ryu,

2010-05-01

The chemical kinetics of growing CdSe nanocrystals was studied in order to investigate the effects of amine capping agents on the size of resulting quantum dots (QDs). CdSe QDs were prepared in phenyl ether, and the amine ligand dependence of QD size was determined. The results show that the size of CdSe nanocrystals can be regulated by controlling reaction rate, with smaller QDs being formed in slower processes. The results of photoluminescence (PL) studies show that the emission wavelengths of the QDs well correlate with particle size. This simple process for forming different-sized QDs, which uses a cheap solvent and various capping agents, has the potential for preparing CdSe nanocrystals more economically.

The Interplay of Quantum Confinement and Hydrogenation in Amorphous Silicon Quantum Dots.

PubMed

Askari, Sadegh; Svrcek, Vladmir; Maguire, Paul; Mariotti, Davide

2015-12-22

Hydrogenation in amorphous silicon quantum dots (QDs) has a dramatic impact on the corresponding optical properties and band energy structure, leading to a quantum-confined composite material with unique characteristics. The synthesis of a-Si:H QDs is demonstrated with an atmospheric-pressure plasma process, which allows for accurate control of a highly chemically reactive non-equilibrium environment with temperatures well below the crystallization temperature of Si QDs. © 2015 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Some new reaction pathways for the formation of cytosine in interstellar space - A quantum chemical study

NASA Astrophysics Data System (ADS)

Gupta, V. P.; Tandon, Poonam; Mishra, Priti

2013-03-01

The detection of nucleic acid bases in carbonaceous meteorites suggests that their formation and survival is possible outside of the Earth. Small N-heterocycles, including pyrimidine, purines and nucleobases, have been extensively sought in the interstellar medium. It has been suggested theoretically that reactions between some interstellar molecules may lead to the formation of cytosine, uracil and thymine though these processes involve significantly high potential barriers. We attempted therefore to use quantum chemical techniques to explore if cytosine can possibly form in the interstellar space by radical-radical and radical-molecule interaction schemes, both in the gas phase and in the grains, through barrier-less or low barrier pathways. Results of DFT calculations for the formation of cytosine starting from some of the simple molecules and radicals detected in the interstellar space are being reported. Global and local descriptors such as molecular hardness, softness and electrophilicity, and condensed Fukui functions and local philicity indices were used to understand the mechanistic aspects of chemical reaction. The presence and nature of weak bonds in the molecules and transition states formed during the reaction process have been ascertained using Bader's quantum theory of atoms in molecules (QTAIMs). Two exothermic reaction pathways starting from propynylidyne (CCCH) and cyanoacetylene (HCCCN), respectively, have been identified. While the first reaction path is found to be totally exothermic, it involves a barrier of 12.5 kcal/mol in the gas phase against the lowest value of about 32 kcal/mol reported in the literature. The second path is both exothermic and barrier-less. The later has, therefore, a greater probability of occurrence in the cold interstellar clouds (10-50 K).

On the Use of Analogy to Connect Core Physical and Chemical Concepts to Those at the Nanoscale

ERIC Educational Resources Information Center

Muniz, Marc N.; Oliver-Hoyo, Maria T.

2014-01-01

Nanoscale science remains at the forefront of modern scientific endeavors. As such, students in chemistry need to be prepared to navigate the physical and chemical concepts that describe the unique phenomena observed at this scale. Current approaches to integrating nanoscale topics into undergraduate chemistry curricula range from the design of…

Frustration and quantum criticality

NASA Astrophysics Data System (ADS)

Vojta, Matthias

2018-06-01

This review article is devoted to the interplay between frustrated magnetism and quantum critical phenomena, covering both theoretical concepts and ideas as well as recent experimental developments in correlated-electron materials. The first part deals with local-moment magnetism in Mott insulators and the second part with frustration in metallic systems. In both cases, frustration can either induce exotic phases accompanied by exotic quantum critical points or lead to conventional ordering with unconventional crossover phenomena. In addition, the competition of multiple phases inherent to frustrated systems can lead to multi-criticality.

Simulated quantum computation of molecular energies.

PubMed

Aspuru-Guzik, Alán; Dutoi, Anthony D; Love, Peter J; Head-Gordon, Martin

2005-09-09

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.

Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions.

PubMed

Dibetsoe, Masego; Olasunkanmi, Lukman O; Fayemi, Omolola E; Yesudass, Sasikumar; Ramaganthan, Baskar; Bahadur, Indra; Adekunle, Abolanle S; Kabanda, Mwadham M; Ebenso, Eno E

2015-08-28

The effects of seven macrocyclic compounds comprising four phthalocyanines (Pcs) namely 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine (Pc1), 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine (Pc2), 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine (Pc3) and 29H,31H-phthalocyanine (Pc4), and three naphthalocyanines namely 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine (nPc1), 2,11,20,29-tetra-tert-butyl-2,3-naphthalocyanine (nPc2) and 2,3-naphthalocyanine (nP3) were investigated on the corrosion of aluminium (Al) in 1 M HCl using a gravimetric method, potentiodynamic polarization technique, quantum chemical calculations and quantitative structure activity relationship (QSAR). Synergistic effects of KI on the corrosion inhibition properties of the compounds were also investigated. All the studied compounds showed appreciable inhibition efficiencies, which decrease with increasing temperature from 30 °C to 70 °C. At each concentration of the inhibitor, addition of 0.1% KI increased the inhibition efficiency compared to the absence of KI indicating the occurrence of synergistic interactions between the studied molecules and I(-) ions. From the potentiodynamic polarization studies, the studied Pcs and nPcs are mixed type corrosion inhibitors both without and with addition of KI. The adsorption of the studied molecules on Al surface obeys the Langmuir adsorption isotherm, while the thermodynamic and kinetic parameters revealed that the adsorption of the studied compounds on Al surface is spontaneous and involves competitive physisorption and chemisorption mechanisms. The experimental results revealed the aggregated interactions between the inhibitor molecules and the results further indicated that the peripheral groups on the compounds affect these interactions. The calculated quantum chemical parameters and the QSAR results revealed the possibility of strong interactions between the studied inhibitors and metal surface. QSAR analysis on the

Ferritin-Templated Quantum-Dots for Quantum Logic Gates

NASA Technical Reports Server (NTRS)

Choi, Sang H.; Kim, Jae-Woo; Chu, Sang-Hyon; Park, Yeonjoon; King, Glen C.; Lillehei, Peter T.; Kim, Seon-Jeong; Elliott, James R.

2005-01-01

Quantum logic gates (QLGs) or other logic systems are based on quantum-dots (QD) with a stringent requirement of size uniformity. The QD are widely known building units for QLGs. The size control of QD is a critical issue in quantum-dot fabrication. The work presented here offers a new method to develop quantum-dots using a bio-template, called ferritin, that ensures QD production in uniform size of nano-scale proportion. The bio-template for uniform yield of QD is based on a ferritin protein that allows reconstitution of core material through the reduction and chelation processes. One of the biggest challenges for developing QLG is the requirement of ordered and uniform size of QD for arrays on a substrate with nanometer precision. The QD development by bio-template includes the electrochemical/chemical reconsitution of ferritins with different core materials, such as iron, cobalt, manganese, platinum, and nickel. The other bio-template method used in our laboratory is dendrimers, precisely defined chemical structures. With ferritin-templated QD, we fabricated the heptagonshaped patterned array via direct nano manipulation of the ferritin molecules with a tip of atomic force microscope (AFM). We also designed various nanofabrication methods of QD arrays using a wide range manipulation techniques. The precise control of the ferritin-templated QD for a patterned arrangement are offered by various methods, such as a site-specific immobilization of thiolated ferritins through local oxidation using the AFM tip, ferritin arrays induced by gold nanoparticle manipulation, thiolated ferritin positioning by shaving method, etc. In the signal measurements, the current-voltage curve is obtained by measuring the current through the ferritin, between the tip and the substrate for potential sweeping or at constant potential. The measured resistance near zero bias was 1.8 teraohm for single holoferritin and 5.7 teraohm for single apoferritin, respectively.

A new theory of the origin of cancer: quantum coherent entanglement, centrioles, mitosis, and differentiation.

PubMed

Hameroff, Stuart R

2004-11-01

Malignant cells are characterized by abnormal segregation of chromosomes during mitosis ("aneuploidy"), generally considered a result of malignancy originating in genetic mutations. However, recent evidence supports a century-old concept that maldistribution of chromosomes (and resultant genomic instability) due to abnormalities in mitosis itself is the primary cause of malignancy rather than a mere byproduct. In normal mitosis chromosomes replicate into sister chromatids which are then precisely separated and transported into mirror-like sets by structural protein assemblies called mitotic spindles and centrioles, both composed of microtubules. The elegant yet poorly understood ballet-like movements and geometric organization occurring in mitosis have suggested guidance by some type of organizing field, however neither electromagnetic nor chemical gradient fields have been demonstrated or shown to be sufficient. It is proposed here that normal mirror-like mitosis is organized by quantum coherence and quantum entanglement among microtubule-based centrioles and mitotic spindles which ensure precise, complementary duplication of daughter cell genomes and recognition of daughter cell boundaries. Evidence and theory supporting organized quantum states in cytoplasm/nucleoplasm (and quantum optical properties of centrioles in particular) at physiological temperature are presented. Impairment of quantum coherence and/or entanglement among microtubule-based mitotic spindles and centrioles can result in abnormal distribution of chromosomes, abnormal differentiation and uncontrolled growth, and account for all aspects of malignancy. New approaches to cancer therapy and stem cell production are suggested via non-thermal laser-mediated effects aimed at quantum optical states of centrioles.

Unforgeable noise-tolerant quantum tokens

PubMed Central

Pastawski, Fernando; Yao, Norman Y.; Jiang, Liang; Lukin, Mikhail D.; Cirac, J. Ignacio

2012-01-01

The realization of devices that harness the laws of quantum mechanics represents an exciting challenge at the interface of modern technology and fundamental science. An exemplary paragon of the power of such quantum primitives is the concept of “quantum money” [Wiesner S (1983) ACM SIGACT News 15:78–88]. A dishonest holder of a quantum bank note will invariably fail in any counterfeiting attempts; indeed, under assumptions of ideal measurements and decoherence-free memories such security is guaranteed by the no-cloning theorem. In any practical situation, however, noise, decoherence, and operational imperfections abound. Thus, the development of secure “quantum money”-type primitives capable of tolerating realistic infidelities is of both practical and fundamental importance. Here, we propose a novel class of such protocols and demonstrate their tolerance to noise; moreover, we prove their rigorous security by determining tight fidelity thresholds. Our proposed protocols require only the ability to prepare, store, and measure single quantum bit memories, making their experimental realization accessible with current technologies.

Quantum dot nanoparticle conjugation, characterization, and applications in neuroscience

NASA Astrophysics Data System (ADS)

Pathak, Smita

Quantum dot are semiconducting nanoparticles that have been used for decades in a variety of applications such as solar cells, LEDs and medical imaging. Their use in the last area, however, has been extremely limited despite their potential as revolutionary new biological labeling tools. Quantum dots are much brighter and more stable than conventional fluorophores, making them optimal for high resolution imaging and long term studies. Prior work in this area involves synthesizing and chemically conjugating quantum dots to molecules of interest in-house. However this method is both time consuming and prone to human error. Additionally, non-specific binding and nanoparticle aggregation currently prevent researchers from utilizing this system to its fullest capacity. Another critical issue that has not been addressed is determining the number of ligands bound to nanoparticles, which is crucial for proper interpretation of results. In this work, methods to label fixed cells using two types of chemically modified quantum dots are studied. Reproducible non-specific artifact labeling is consistently demonstrated if antibody-quantum dot conditions are less than optimal. In order to explain this, antibodies bound to quantum dots were characterized and quantified. While other groups have qualitatively characterized antibody functionalized quantum dots using TEM, AFM, UV spectroscopy and gel electrophoresis, and in some cases have reported calculated estimates of the putative number of total antibodies bound to quantum dots, no quantitative experimental results had been reported prior to this work. The chemical functionalization and characterization of quantum dot nanocrystals achieved in this work elucidates binding mechanisms of ligands to nanoparticles and allows researchers to not only translate our tools to studies in their own areas of interest but also derive quantitative results from these studies. This research brings ease of use and increased reliability to

Quantum Hamilton equations of motion for bound states of one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Köppe, J.; Patzold, M.; Grecksch, W.; Paul, W.

2018-06-01

On the basis of Nelson's stochastic mechanics derivation of the Schrödinger equation, a formal mathematical structure of non-relativistic quantum mechanics equivalent to the one in classical analytical mechanics has been established in the literature. We recently were able to augment this structure by deriving quantum Hamilton equations of motion by finding the Nash equilibrium of a stochastic optimal control problem, which is the generalization of Hamilton's principle of classical mechanics to quantum systems. We showed that these equations allow a description and numerical determination of the ground state of quantum problems without using the Schrödinger equation. We extend this approach here to deliver the complete discrete energy spectrum and related eigenfunctions for bound states of one-dimensional stationary quantum systems. We exemplify this analytically for the one-dimensional harmonic oscillator and numerically by analyzing a quartic double-well potential, a model of broad importance in many areas of physics. We furthermore point out a relation between the tunnel splitting of such models and mean first passage time concepts applied to Nelson's diffusion paths in the ground state.

Quantum Graphical Models and Belief Propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leifer, M.S.; Perimeter Institute for Theoretical Physics, 31 Caroline Street North, Waterloo Ont., N2L 2Y5; Poulin, D.

Belief Propagation algorithms acting on Graphical Models of classical probability distributions, such as Markov Networks, Factor Graphs and Bayesian Networks, are amongst the most powerful known methods for deriving probabilistic inferences amongst large numbers of random variables. This paper presents a generalization of these concepts and methods to the quantum case, based on the idea that quantum theory can be thought of as a noncommutative, operator-valued, generalization of classical probability theory. Some novel characterizations of quantum conditional independence are derived, and definitions of Quantum n-Bifactor Networks, Markov Networks, Factor Graphs and Bayesian Networks are proposed. The structure of Quantum Markovmore » Networks is investigated and some partial characterization results are obtained, along the lines of the Hammersley-Clifford theorem. A Quantum Belief Propagation algorithm is presented and is shown to converge on 1-Bifactor Networks and Markov Networks when the underlying graph is a tree. The use of Quantum Belief Propagation as a heuristic algorithm in cases where it is not known to converge is discussed. Applications to decoding quantum error correcting codes and to the simulation of many-body quantum systems are described.« less

Theory of the Decoherence Effect in Finite and Infinite Open Quantum Systems Using the Algebraic Approach

NASA Astrophysics Data System (ADS)

Blanchard, Philippe; Hellmich, Mario; Ługiewicz, Piotr; Olkiewicz, Robert

Quantum mechanics is the greatest revision of our conception of the character of the physical world since Newton. Consequently, David Hilbert was very interested in quantum mechanics. He and John von Neumann discussed it frequently during von Neumann's residence in Göttingen. He published in 1932 his book Mathematical Foundations of Quantum Mechanics. In Hilbert's opinion it was the first exposition of quantum mechanics in a mathematically rigorous way. The pioneers of quantum mechanics, Heisenberg and Dirac, neither had use for rigorous mathematics nor much interest in it. Conceptually, quantum theory as developed by Bohr and Heisenberg is based on the positivism of Mach as it describes only observable quantities. It first emerged as a result of experimental data in the form of statistical observations of quantum noise, the basic concept of quantum probability.

On Macroscopic Quantum Phenomena in Biomolecules and Cells: From Levinthal to Hopfield

PubMed Central

Raković, Dejan; Dugić, Miroljub; Jeknić-Dugić, Jasmina; Plavšić, Milenko; Jaćimovski, Stevo; Šetrajčić, Jovan

2014-01-01

In the context of the macroscopic quantum phenomena of the second kind, we hereby seek for a solution-in-principle of the long standing problem of the polymer folding, which was considered by Levinthal as (semi)classically intractable. To illuminate it, we applied quantum-chemical and quantum decoherence approaches to conformational transitions. Our analyses imply the existence of novel macroscopic quantum biomolecular phenomena, with biomolecular chain folding in an open environment considered as a subtle interplay between energy and conformation eigenstates of this biomolecule, governed by quantum-chemical and quantum decoherence laws. On the other hand, within an open biological cell, a system of all identical (noninteracting and dynamically noncoupled) biomolecular proteins might be considered as corresponding spatial quantum ensemble of these identical biomolecular processors, providing spatially distributed quantum solution to a single corresponding biomolecular chain folding, whose density of conformational states might be represented as Hopfield-like quantum-holographic associative neural network too (providing an equivalent global quantum-informational alternative to standard molecular-biology local biochemical approach in biomolecules and cells and higher hierarchical levels of organism, as well). PMID:25028662

On the geometrization of quantum mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tavernelli, Ivano, E-mail: ita@zurich.ibm.com

Nonrelativistic quantum mechanics is commonly formulated in terms of wavefunctions (probability amplitudes) obeying the static and the time-dependent Schrödinger equations (SE). Despite the success of this representation of the quantum world a wave–particle duality concept is required to reconcile the theory with observations (experimental measurements). A first solution to this dichotomy was introduced in the de Broglie–Bohm theory according to which a pilot-wave (solution of the SE) is guiding the evolution of particle trajectories. Here, I propose a geometrization of quantum mechanics that describes the time evolution of particles as geodesic lines in a curved space, whose curvature is inducedmore » by the quantum potential. This formulation allows therefore the incorporation of all quantum effects into the geometry of space–time, as it is the case for gravitation in the general relativity.« less

Quantum Atomic Clock Synchronization: An Entangled Concept of Nonlocal Simultaneity

NASA Technical Reports Server (NTRS)

Abrams, D.; Dowling, J.; Williams, C.; Jozsa, R.

2000-01-01

We demonstrate that two spatially separated parties (Alice and Bob) can utilize shared prior quantum entanglement, as well as a classical information channel, to establish a synchronized pair of atomic clocks.

Solid State Chemistry of Clathrate Phases: Crystal Structure, Chemical Bonding and Preparation Routes

NASA Astrophysics Data System (ADS)

Baitinger, Michael; Böhme, Bodo; Ormeci, Alim; Grin, Yuri

Clathrates represent a family of inorganic materials called cage compounds. The key feature of their crystal structures is a three-dimensional (host) framework bearing large cavities (cages) with 20-28 vertices. These polyhedral cages bear—as a rule—guest species. Depending on the formal charge of the framework, clathrates are grouped in anionic, cationic and neutral. While the bonding in the framework is of (polar) covalent nature, the guest-host interaction can be ionic, covalent or even van-der Waals, depending on the chemical composition of the clathrates. The chemical composition and structural features of the cationic clathrates can be described by the enhanced Zintl concept, whereas the composition of the anionic clathrates deviates often from the Zintl counts, indicating additional atomic interactions in comparison with the ionic-covalent Zintl model. These interactions can be visualized and studied by applying modern quantum chemical approaches such as electron localizability.

Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Devi, L.; Mohan, S.

2018-05-01

The FT-IR and FT-Raman spectra of 4-trifluoromethylbenzylamine (TFMBA) have been recorded in the range 4000-450 and 4000-100 cm-1 respectively. The conformational analysis of the compound has been carried out to attain stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers obtained theoretically from the B3LYP gradient calculations employing the standard high level 6-311++G** and cc-pVTZ basis sets for the optimised geometry of the compound. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. The electronic properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energies are measured by DFT approach. The charges of the atoms by natural bond orbital (NBO) analysis are determined by B3LYP/cc-pVTZ method. The structure-chemical reactivity relations of the compound are determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

Experimental quantum fingerprinting with weak coherent pulses.

PubMed

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-10-30

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity.

Experimental quantum fingerprinting with weak coherent pulses

NASA Astrophysics Data System (ADS)

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-10-01

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity.

Degradation of Perfluorinated Ether Lubricants on Pure Aluminum Surfaces: Semiempirical Quantum Chemical Modeling

NASA Technical Reports Server (NTRS)

Slaby, Scott M.; Ewing, David W.; Zehe, Michael J.

1997-01-01

The AM1 semiempirical quantum chemical method was used to model the interaction of perfluoroethers with aluminum surfaces. Perfluorodimethoxymethane and perfluorodimethyl ether were studied interacting with aluminum surfaces, which were modeled by a five-atom cluster and a nine-atom cluster. Interactions were studied for edge (high index) sites and top (low index) sites of the clusters. Both dissociative binding and nondissociative binding were found, with dissociative binding being stronger. The two different ethers bound and dissociated on the clusters in different ways: perfluorodimethoxymethane through its oxygen atoms, but perfluorodimethyl ether through its fluorine atoms. The acetal linkage of perfluorodimeth-oxymethane was the key structural feature of this molecule in its binding and dissociation on the aluminum surface models. The high-index sites of the clusters caused the dissociation of both ethers. These results are consistent with the experimental observation that perfluorinated ethers decompose in contact with sputtered aluminum surfaces.

Quantum transport under ac drive from the leads: A Redfield quantum master equation approach

NASA Astrophysics Data System (ADS)

Purkayastha, Archak; Dubi, Yonatan

2017-08-01

Evaluating the time-dependent dynamics of driven open quantum systems is relevant for a theoretical description of many systems, including molecular junctions, quantum dots, cavity-QED experiments, cold atoms experiments, and more. Here, we formulate a rigorous microscopic theory of an out-of-equilibrium open quantum system of noninteracting particles on a lattice weakly coupled bilinearly to multiple baths and driven by periodically varying thermodynamic parameters like temperature and chemical potential of the bath. The particles can be either bosonic or fermionic and the lattice can be of any dimension and geometry. Based on the Redfield quantum master equation under Born-Markov approximation, we derive a linear differential equation for an equal time two point correlation matrix, sometimes also called a single-particle density matrix, from which various physical observables, for example, current, can be calculated. Various interesting physical effects, such as resonance, can be directly read off from the equations. Thus, our theory is quite general and gives quite transparent and easy-to-calculate results. We validate our theory by comparing with exact numerical simulations. We apply our method to a generic open quantum system, namely, a double quantum dot coupled to leads with modulating chemical potentials. The two most important experimentally relevant insights from this are as follows: (i) Time-dependent measurements of current for symmetric oscillating voltages (with zero instantaneous voltage bias) can point to the degree of asymmetry in the system-bath coupling and (ii) under certain conditions time-dependent currents can exceed time-averaged currents by several orders of magnitude, and can therefore be detected even when the average current is below the measurement threshold.

Local quantum thermal susceptibility

PubMed Central

De Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

2016-01-01

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions. PMID:27681458

Simulation of n-qubit quantum systems. I. Quantum registers and quantum gates

NASA Astrophysics Data System (ADS)

Radtke, T.; Fritzsche, S.

2005-12-01

During recent years, quantum computations and the study of n-qubit quantum systems have attracted a lot of interest, both in theory and experiment. Apart from the promise of performing quantum computations, however, these investigations also revealed a great deal of difficulties which still need to be solved in practice. In quantum computing, unitary and non-unitary quantum operations act on a given set of qubits to form (entangled) states, in which the information is encoded by the overall system often referred to as quantum registers. To facilitate the simulation of such n-qubit quantum systems, we present the FEYNMAN program to provide all necessary tools in order to define and to deal with quantum registers and quantum operations. Although the present version of the program is restricted to unitary transformations, it equally supports—whenever possible—the representation of the quantum registers both, in terms of their state vectors and density matrices. In addition to the composition of two or more quantum registers, moreover, the program also supports their decomposition into various parts by applying the partial trace operation and the concept of the reduced density matrix. Using an interactive design within the framework of MAPLE, therefore, we expect the FEYNMAN program to be helpful not only for teaching the basic elements of quantum computing but also for studying their physical realization in the future. Program summaryTitle of program:FEYNMAN Catalogue number:ADWE Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWE Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computers for which the program is designed:All computers with a license of the computer algebra system MAPLE [Maple is a registered trademark of Waterlo Maple Inc.] Operating systems or monitors under which the program has been tested:Linux, MS Windows XP Programming language used:MAPLE 9.5 (but should be compatible

Quantum Yield Heterogeneity among Single Nonblinking Quantum Dots Revealed by Atomic Structure-Quantum Optics Correlation

DOE PAGES

Orfield, Noah J.; McBride, James R.; Wang, Feng; ...

2016-02-05

Physical variations in colloidal nanostructures give rise to heterogeneity in expressed optical behavior. This correlation between nanoscale structure and function demands interrogation of both atomic structure and photophysics at the level of single nanostructures to be fully understood. In this paper, by conducting detailed analyses of fine atomic structure, chemical composition, and time-resolved single-photon photoluminescence data for the same individual nanocrystals, we reveal inhomogeneity in the quantum yields of single nonblinking “giant” CdSe/CdS core/shell quantum dots (g-QDs). We find that each g-QD possesses distinctive single exciton and biexciton quantum yields that result mainly from variations in the degree of charging,more » rather than from volume or structure inhomogeneity. We further establish that there is a very limited nonemissive “dark” fraction (<2%) among the studied g-QDs and present direct evidence that the g-QD core must lack inorganic passivation for the g-QD to be “dark”. Finally and therefore, in contrast to conventional QDs, ensemble photoluminescence quantum yield is principally defined by charging processes rather than the existence of dark g-QDs.« less

Bohm's Quantum Potential and the Visualization of Molecular Structure

NASA Technical Reports Server (NTRS)

Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

David Bohm's ontological interpretation of quantum theory can shed light on otherwise counter-intuitive quantum mechanical phenomena including chemical bonding. In the field of quantum chemistry, Richard Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Visual and computational examination suggests that the Laplacian of Bader and the quantum potential of Bohm are morphologically equivalent. It appears that Bohmian mechanics and the quantum potential can make chemistry as clear as they makes physics.

The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study

NASA Astrophysics Data System (ADS)

Shiryaeva, Ekaterina S.; Tyurin, Daniil A.; Feldman, Vladimir I.

2012-05-01

The primary radical cation of cyclopropylacetylene was first characterized by EPR spectroscopy in low-temperature freon matrices. The assignment was confirmed by specific deuteration and quantum-chemical calculations at PBE0 and CCSD(T) levels. Photolysis with visible light led to irreversible transformation of the initial species to a ring-open structure. Detailed computational analysis of energy and magnetic resonance parameters of possible reaction products justified formation of pent-3-en-1-yne radical cation (presumably, a (Z)-isomer). This conclusion was also supported by the effect of specific deuteration.

Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface.

PubMed

Li, H; Atkin, R; Page, A J

2015-06-28

The energetic origins of the variation in friction with potential at the propylammonium nitrate-graphite interface are revealed using friction force microscopy (FFM) in combination with quantum chemical simulations. For boundary layer lubrication, as the FFM tip slides energy is dissipated via (1) boundary layer ions and (2) expulsion of near-surface ion layers from the space between the surface and advancing tip. Simulations reveal how changing the surface potential changes the ion composition of the boundary and near surface layer, which controls energy dissipation through both pathways, and thus the friction.

Counterfactual Measurements and the Quantum Zeno Effect

NASA Astrophysics Data System (ADS)

Russo, Onofrio; Jiang, Liang

2014-03-01

The apparent paradoxical paradigm of an interaction free measurement (counterfactual measurement) of the presence of a classical or quantum object without any scattering or absorption of photons is considered in light of the quantum Zeno effect. From one perspective, the counterfactual measurement in principle is consistent with minimizing the interaction between the object and the photon. However, the quantum Zeno effect mandates that repeated interactions with photons (although weakly coupled) are required and necessary to inhibit the coherent evolution of the state of the system. We consider and appraise these seemingly conflicting concepts.

Effects of quantum confinement and shape on band gap of core/shell quantum dots and nanowires

NASA Astrophysics Data System (ADS)

Gao, Faming

2011-05-01

A quantum confinement model for nanocrystals developed is extended to study for the optical gap shifts in core/shell quantum dots and nanowires. The chemical bond properties and gap shifts in the InP/ZnS, CdSe/CdS, CdSe/ZnS, and CdTe/ZnS core/shell quantum dots are calculated in detail. The calculated band gaps are in excellent agreement with experimental values. The effects of structural taping and twinning on quantum confinement of InP and Si nanowires are elucidated. It is found theoretically that a competition between the positive Kubo energy-gap shift and the negative surface energy shift plays the crucial role in the optical gaps of these nanosystems.

Picture this: The value of multiple visual representations for student learning of quantum concepts in general chemistry

NASA Astrophysics Data System (ADS)

Allen, Emily Christine

Mental models for scientific learning are often defined as, "cognitive tools situated between experiments and theories" (Duschl & Grandy, 2012). In learning, these cognitive tools are used to not only take in new information, but to help problem solve in new contexts. Nancy Nersessian (2008) describes a mental model as being "[loosely] characterized as a representation of a system with interactive parts with representations of those interactions. Models can be qualitative, quantitative, and/or simulative (mental, physical, computational)" (p. 63). If conceptual parts used by the students in science education are inaccurate, then the resulting model will not be useful. Students in college general chemistry courses are presented with multiple abstract topics and often struggle to fit these parts into complete models. This is especially true for topics that are founded on quantum concepts, such as atomic structure and molecular bonding taught in college general chemistry. The objectives of this study were focused on how students use visual tools introduced during instruction to reason with atomic and molecular structure, what misconceptions may be associated with these visual tools, and how visual modeling skills may be taught to support students' use of visual tools for reasoning. The research questions for this study follow from Gilbert's (2008) theory that experts use multiple representations when reasoning and modeling a system, and Kozma and Russell's (2005) theory of representational competence levels. This study finds that as students developed greater command of their understanding of abstract quantum concepts, they spontaneously provided additional representations to describe their more sophisticated models of atomic and molecular structure during interviews. This suggests that when visual modeling with multiple representations is taught, along with the limitations of the representations, it can assist students in the development of models for reasoning about

Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation.

PubMed

Sawaya, Nicolas P D; Smelyanskiy, Mikhail; McClean, Jarrod R; Aspuru-Guzik, Alán

2016-07-12

Calculating molecular energies is likely to be one of the first useful applications to achieve quantum supremacy, performing faster on a quantum than a classical computer. However, if future quantum devices are to produce accurate calculations, errors due to environmental noise and algorithmic approximations need to be characterized and reduced. In this study, we use the high performance qHiPSTER software to investigate the effects of environmental noise on the preparation of quantum chemistry states. We simulated 18 16-qubit quantum circuits under environmental noise, each corresponding to a unitary coupled cluster state preparation of a different molecule or molecular configuration. Additionally, we analyze the nature of simple gate errors in noise-free circuits of up to 40 qubits. We find that, in most cases, the Jordan-Wigner (JW) encoding produces smaller errors under a noisy environment as compared to the Bravyi-Kitaev (BK) encoding. For the JW encoding, pure dephasing noise is shown to produce substantially smaller errors than pure relaxation noise of the same magnitude. We report error trends in both molecular energy and electron particle number within a unitary coupled cluster state preparation scheme, against changes in nuclear charge, bond length, number of electrons, noise types, and noise magnitude. These trends may prove to be useful in making algorithmic and hardware-related choices for quantum simulation of molecular energies.

Experimental quantum information processing with the Talbot effect

NASA Astrophysics Data System (ADS)

Sawada, K.; Walborn, S. P.

2018-07-01

We report a proof of concept experiment illustrating the implementation of several simple quantum logic gates on D-level quantum systems (quDits) using the Talbot effect. A number of QuDit states are encoded into the transverse profile of a paraxial laser beam using a spatial light modulator. These states are transformed through a diagonal phase element and then free-propagation via the fractional Talbot effect, demonstrating the realization of some well-known single quDit gates in quantum computation. Our classical optics experiment allows us to identify several important technical details, and serves as a first experimental step in performing D-dimensional quantum operations with single photons or other quantum systems using this scheme.

Large-scale quantum networks based on graphs

NASA Astrophysics Data System (ADS)

Epping, Michael; Kampermann, Hermann; Bruß, Dagmar

2016-05-01

Society relies and depends increasingly on information exchange and communication. In the quantum world, security and privacy is a built-in feature for information processing. The essential ingredient for exploiting these quantum advantages is the resource of entanglement, which can be shared between two or more parties. The distribution of entanglement over large distances constitutes a key challenge for current research and development. Due to losses of the transmitted quantum particles, which typically scale exponentially with the distance, intermediate quantum repeater stations are needed. Here we show how to generalise the quantum repeater concept to the multipartite case, by describing large-scale quantum networks, i.e. network nodes and their long-distance links, consistently in the language of graphs and graph states. This unifying approach comprises both the distribution of multipartite entanglement across the network, and the protection against errors via encoding. The correspondence to graph states also provides a tool for optimising the architecture of quantum networks.

Preface: Special Topic on Nuclear Quantum Effects

NASA Astrophysics Data System (ADS)

Tuckerman, Mark; Ceperley, David

2018-03-01

Although the observable universe strictly obeys the laws of quantum mechanics, in many instances, a classical description that either ignores quantum effects entirely or accounts for them at a very crude level is sufficient to describe a wide variety of phenomena. However, when this approximation breaks down, as is often the case for processes involving light nuclei, a full quantum treatment becomes indispensable. This Special Topic in The Journal of Chemical Physics showcases recent advances in our understanding of nuclear quantum effects in condensed phases as well as novel algorithmic developments and applications that have enhanced the capability to study these effects.

Preface: Special Topic on Nuclear Quantum Effects.

PubMed

Tuckerman, Mark; Ceperley, David

2018-03-14

Although the observable universe strictly obeys the laws of quantum mechanics, in many instances, a classical description that either ignores quantum effects entirely or accounts for them at a very crude level is sufficient to describe a wide variety of phenomena. However, when this approximation breaks down, as is often the case for processes involving light nuclei, a full quantum treatment becomes indispensable. This Special Topic in The Journal of Chemical Physics showcases recent advances in our understanding of nuclear quantum effects in condensed phases as well as novel algorithmic developments and applications that have enhanced the capability to study these effects.

Clinical Potential of Quantum Dots

PubMed Central

Iga, Arthur M.; Robertson, John H. P.; Winslet, Marc C.; Seifalian, Alexander M.

2007-01-01

Advances in nanotechnology have led to the development of novel fluorescent probes called quantum dots. Quantum dots have revolutionalized the processes of tagging molecules within research settings and are improving sentinel lymph node mapping and identification in vivo studies. As the unique physical and chemical properties of these fluorescent probes are being unraveled, new potential methods of early cancer detection, rapid spread and therapeutic management, that is, photodynamic therapy are being explored. Encouraging results of optical and real time identification of sentinel lymph nodes and lymph flow using quantum dots in vivo models are emerging. Quantum dots have also superseded many of the limitations of organic fluorophores and are a promising alternative as a research tool. In this review, we examine the promising clinical potential of quantum dots, their hindrances for clinical use and the current progress in abrogating their inherent toxicity. PMID:18317518

Interaction of surface hydroxyls with adsorbed molecules. A quantum-chemical study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geerlings, P.; Tariel, N.; Botrel, A.

1984-11-08

A study has been conducted to explain the interaction mechanisms of (bridging and terminal) surface hydroxyl groups with molecules, using ab initio, EHT, and CNDO/2-FA quantum-chemical calculations. Bond strength variations and charge shifts were found to be in complete agreement with Gutmann's rules, and provide a basis for the understanding of the Bronsted acid properties of zeolites and amorphous silica-alumina. A quantitative measure of the interaction strength is possible by referring to the experimentally determined donor number (Gutmann) following many molecules, but care should be taken for those molecules for which the donor strength was determined by indirect methods. Onlymore » a few exceptions to Gutmann's rules should exist, e.g., in those cases where the atom interacting with the proton is not the most electronegative of the donor molecule (such as for CO). Individual bonds in a given complex are more susceptible to perturbations (changes in composition and interactions with adsorbing molecules) if the coordination number increases. These rules are in agreement with the observations and apply to all reactions (inter- or intramolecular) involving a change in coordination. 52 references, 6 figures, 4 tables.« less

Quantum Sets and Clifford Algebras

NASA Astrophysics Data System (ADS)

Finkelstein, David

1982-06-01

The mathematical language presently used for quantum physics is a high-level language. As a lowest-level or basic language I construct a quantum set theory in three stages: (1) Classical set theory, formulated as a Clifford algebra of “ S numbers” generated by a single monadic operation, “bracing,” Br = {…}. (2) Indefinite set theory, a modification of set theory dealing with the modal logical concept of possibility. (3) Quantum set theory. The quantum set is constructed from the null set by the familiar quantum techniques of tensor product and antisymmetrization. There are both a Clifford and a Grassmann algebra with sets as basis elements. Rank and cardinality operators are analogous to Schroedinger coordinates of the theory, in that they are multiplication or “ Q-type” operators. “ P-type” operators analogous to Schroedinger momenta, in that they transform the Q-type quantities, are bracing (Br), Clifford multiplication by a set X, and the creator of X, represented by Grassmann multiplication c( X) by the set X. Br and its adjoint Br* form a Bose-Einstein canonical pair, and c( X) and its adjoint c( X)* form a Fermi-Dirac or anticanonical pair. Many coefficient number systems can be employed in this quantization. I use the integers for a discrete quantum theory, with the usual complex quantum theory as limit. Quantum set theory may be applied to a quantum time space and a quantum automaton.

Physical realizability of continuous-time quantum stochastic walks

NASA Astrophysics Data System (ADS)

Taketani, Bruno G.; Govia, Luke C. G.; Wilhelm, Frank K.

2018-05-01

Quantum walks are a promising methodology that can be used to both understand and implement quantum information processing tasks. The quantum stochastic walk is a recently developed framework that combines the concept of a quantum walk with that of a classical random walk, through open system evolution of a quantum system. Quantum stochastic walks have been shown to have applications in as far reaching fields as artificial intelligence. However, there are significant constraints on the kind of open system evolutions that can be realized in a physical experiment. In this work, we discuss the restrictions on the allowed open system evolution and the physical assumptions underpinning them. We show that general direct implementations would require the complete solution of the underlying unitary dynamics and sophisticated reservoir engineering, thus weakening the benefits of experimental implementation.

Modal Interpretation of Quantum Mechanics and Classical Physical Theories

NASA Astrophysics Data System (ADS)

Ingarden, R. S.

In 1990, Bas C. van Fraassen defined the modal interpretation of quantum mechanics as the consideration of it as ``a pure theory of the possible, with testable, empirical implications for what actually happens". This is a narrow, traditional understanding of modality, only in the sense of the concept of possibility (usually denoted in logic by the C. I. Lewis's symbol 3) and the concept of necessity 2 defined by means of 3. In modern logic, however, modality is understood in a much wider sense as any intensional functor (i.e. non-extensional or determined not only by the truth value of a sentence). In the recent (independent of van Fraassen) publications of the author (1997), an attempt was made to apply this wider understanding of modality to interpretation of classical and quantum physics. In the present lecture, these problems are discussed on the background of a brief review of the logical approch to quantum mechanics in the recent 7 decades. In this discussion, the new concepts of sub-modality and super-modality of many orders are used.

Students' Conceptual Difficulties in Quantum Mechanics: Potential Well Problems

ERIC Educational Resources Information Center

Ozcan, Ozgur; Didis, Nilufer; Tasar, Mehmet Fatih

2009-01-01

In this study, students' conceptual difficulties about some basic concepts in quantum mechanics like one-dimensional potential well problems and probability density of tunneling particles were identified. For this aim, a multiple choice instrument named Quantum Mechanics Conceptual Test has been developed by one of the researchers of this study…

Controlling the Properties of Matter with Quantum Dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klimov, Victor

2017-03-22

Solar cells and photodetectors could soon be made from new types of materials based on semiconductor quantum dots, thanks to new insights based on ultrafast measurements capturing real-time photoconversion processes. Photoconversion is a process wherein the energy of a photon, or quantum of light, is converted into other forms of energy, for example, chemical or electrical. Semiconductor quantum dots are chemically synthesized crystalline nanoparticles that have been studied for more than three decades in the context of various photoconversion schemes including photovoltaics (generation of photo-electricity) and photo-catalysis (generation of “solar fuels”). The appeal of quantum dots comes from the unmatchedmore » tunability of their physical properties, which can be adjusted by controlling the size, shape and composition of the dots. At Los Alamos, the research connects to the institutional mission of solving national security challenges through scientific excellence, in this case focusing on novel physical principles for highly efficient photoconversion, charge manipulation in exploratory device structures and novel nanomaterials.« less

Experimental quantum fingerprinting with weak coherent pulses

PubMed Central

Xu, Feihu; Arrazola, Juan Miguel; Wei, Kejin; Wang, Wenyuan; Palacios-Avila, Pablo; Feng, Chen; Sajeed, Shihan; Lütkenhaus, Norbert; Lo, Hoi-Kwong

2015-01-01

Quantum communication holds the promise of creating disruptive technologies that will play an essential role in future communication networks. For example, the study of quantum communication complexity has shown that quantum communication allows exponential reductions in the information that must be transmitted to solve distributed computational tasks. Recently, protocols that realize this advantage using optical implementations have been proposed. Here we report a proof-of-concept experimental demonstration of a quantum fingerprinting system that is capable of transmitting less information than the best-known classical protocol. Our implementation is based on a modified version of a commercial quantum key distribution system using off-the-shelf optical components over telecom wavelengths, and is practical for messages as large as 100 Mbits, even in the presence of experimental imperfections. Our results provide a first step in the development of experimental quantum communication complexity. PMID:26515586

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data [plus Supplementary Electronic Annex 2

DOE PAGES

Wolery, Thomas J.; Jove Colon, Carlos F.

2016-09-26

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data.more » Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO 2, water, and aqueous species such as Na + and Cl -. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data [plus Supplementary Electronic Annex 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolery, Thomas J.; Jove Colon, Carlos F.

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data.more » Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO 2, water, and aqueous species such as Na + and Cl -. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of

Concepts of risk assesment of complex chemical mixtures in laser pyrolysis fumes

NASA Astrophysics Data System (ADS)

Weber, Lothar W.; Meier, Thomas H.

1996-01-01

Laser-tissue interaction may generate by energy absorption a complex mixture of gaseous, volatile, semi-volatile and particular substances. At the time about 150 different components are known from IR-laser interaction with different organ tissues like liver, fat, muscle and skin. The laser-tissue interaction process thereby is dominated by heating processes, which is confirmed by the similarity of formed chemical products in comparison with conventional cooking processes for food preparation. With the identified chemical substances and relative amounts in backmind a walk along the think path of risk assessment with special reference to pyrolysis products is given. The main way of intake of pyrolysis products is the inhalative one, which results from the fine aerosols formed and the high spreading energy out of the irradiated source. The liberated amounts of irritative chemicals as (unsaturated) aldehydes, heterocycles of bad odor and possibly cancerogenic acting substances relates to some (mu) g/g of laser vaporized tissue. With regard to this exposure level in a hypothetic one cubic meter volume the occupational limit settings are far away. Even indoor air exposure levels are in nearly all cases underwent, for the content of bad smelling substances forces an effective ventilation. Up to now no laser typical chemical substance could be identified, which was not elsewhere known by frying or baking processes of meat, food or familiar. Starting with the GRAS concept of 1957 the process of risk assessment by modified food products and new ingredients is still improofing. The same process of risk assessment is governing the laser pyrolysis products of mammalian tissues. By use of sufficient suction around the laser tissue source the odor problems as well as the toxicological problems could be solved.

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

PubMed Central

2016-01-01

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems. PMID:27074247

Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase.

PubMed

Georgieva, Polina; Himo, Fahmi

2010-06-01

Quantum chemical cluster models of enzyme active sites are today an important and powerful tool in the study of various aspects of enzymatic reactivity. This methodology has been applied to a wide spectrum of reactions and many important mechanistic problems have been solved. Herein, we report a systematic study of the reaction mechanism of the histone lysine methyltransferase (HKMT) SET7/9 enzyme, which catalyzes the methylation of the N-terminal histone tail of the chromatin structure. In this study, HKMT SET7/9 serves as a representative case to examine the modeling approach for the important class of methyl transfer enzymes. Active site models of different sizes are used to evaluate the methodology. In particular, the dependence of the calculated energies on the model size, the influence of the dielectric medium, and the particular choice of the dielectric constant are discussed. In addition, we examine the validity of some technical aspects, such as geometry optimization in solvent or with a large basis set, and the use of different density functional methods. Copyright 2010 Wiley Periodicals, Inc.

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.