Quantum Mechanical Perspective Research Articles

Molecular Dynamics Study on the Leaching of Zinc-Bearing Dust Sludge by Choline Chloride-Malonic Acid

Molecular dynamics of the interaction between four metal oxides (ZnO, Fe2O3, Al2O3, and CaO) present in zinc-bearing dust sludge and choline chloride (ChCl)-malonic acid (MA)(1:2) was studied in this work using Materials Studio software. The interaction mechanism was revealed by analyzing the interaction energy and radial distribution function from the perspective of quantum mechanics, and the simulation results were verified by single factor leaching experiments. The calculation results show that the complete cleavage surface of the four metal oxides is the (001) surface, and ChCl-2MA forms a stable structure with multiple intermolecular hydrogen bonds centered on the chlorine atom. The dynamic simulation of the interaction model shows that strength of interaction between ChCl-2MA and the four metal oxides follows the order: ZnO > Fe2O3 > Al2O3 > CaO. ChCl-2MA mainly interacts with ZnO by chemical adsorption, while ChCl-2MA mainly interacts with Fe2O3, Al2O3, and CaO by physical adsorption. The radial distribution function shows that Cl in ChCl-2MA and C=O in MA form chemical bonds with Zn in ZnO, and the choline cation (Ch+) forms C-H···O with ZnO. Among these bonds, the Cl-Zn bond energy is stronger. During the interaction between ChCl-2MA and Fe2O3 and Al2O3, O-H···O and C-H···O are formed and interact with CaO by van der Waals force. Single factor leaching experiments show that, under the same leaching conditions, the leaching rate of ZnO by ChCl-2MA is greater than 90%, while the leaching rate of Fe2O3, Al2O3, and CaO is about 10%. These results indicate good selectivity of ChCl-2MA for ZnO in the zinc-bearing dust sludge. The above conclusions have important theoretical significance and provide an in-depth understanding of the leaching mechanisms of zinc-bearing dust sludge in deep eutectic solvents.

Einstein-Podolsky-Rosen uncertainty limits for bipartite multimode states

Certification and quantification of correlations for multipartite states of quantum systems appear to be a central task in quantum information theory. We give here a unitary quantum-mechanical perspective of both entanglement and Einstein-Podolsky-Rosen (EPR) steering of continuous-variable multimode states. This originates in the Heisenberg uncertainty relations for the canonical quadrature operators of the modes. Correlations of two-party $(N\, \text{vs} \,1)$-mode states are examined by using the variances of a pair of suitable EPR-like observables. It turns out that the uncertainty sum of these nonlocal variables is bounded from below by local uncertainties and is strengthened differently for separable states and for each one-way unsteerable ones. The analysis of the minimal properly normalized sums of these variances yields necessary conditions of separability and EPR unsteerability of $(N\, \text{vs} \,1)$-mode states in both possible ways of steering. When the states and the performed measurements are Gaussian, then these conditions are precisely the previously-known criteria of separability and one-way unsteerability.

Computation is Existence — A Brief Overview of the Multi-faceted Implications of Quantum Mechanical Description of Black holes as hyper computational Entities

The article attempts to deal with the newly emerging paradigm of black hole computers in which adopting a quantum-mechanical perspective of information enables us to assess the computational power of black holes. Viewing space-time itself as a computational entity and black holes as the supreme forms of serial computers can help us to gain insight into the ideas from gravitational thermodynamics and the emergent nature of space-time and gravity. The idea of black holes as computational entities also relates to quantum gravity which views space-time and foamy and fuzzy due to quantum fluctuations and divided into discrete, Planck-scale blocks.

Potential energy of complex networks: a quantum mechanical perspective

We propose a characterization of complex networks, based on the potential of an associated Schrödinger equation. The potential is designed so that the energy spectrum of the Schrödinger equation coincides with the graph spectrum of the normalized Laplacian. Crucial information is retained in the reconstructed potential, which provides a compact representation of the properties of the network structure. The median potential over several random network realizations, which we call ensemble potential, is fitted via a Landau-like function, and its length scale is found to diverge as the critical connection probability is approached from above. The ruggedness of the ensemble potential profile is quantified by using the Higuchi fractal dimension, which displays a maximum at the critical connection probability. This demonstrates that this technique can be successfully employed in the study of random networks, as an alternative indicator of the percolation phase transition. We apply the proposed approach to the investigation of real-world networks describing infrastructures (US power grid). Curiously, although no notion of phase transition can be given for such networks, the fractality of the ensemble potential displays signatures of criticality. We also show that standard techniques (such as the scaling features of the largest connected component) do not detect any signature or remnant of criticality.

Information Devices Based on Quantized Liénard-Hermite Oscillators

Information has both theoretical and natural importance. At it’s roots from both a theoretical and quantum mechanical perspective, information is a dynamical process that is governed by a coupled relationship between energy and entropy. This research will investigate means for synthesizing information that is consistent with both quantum mechanical and dynamical processes. Such an approach is expected to be more consistent with naturally occurring systems, such as chemical and biological ones. The precise relationship between multiple stable equilibriums, energy quanitzation and stable information bearing patterns in the phase plane are examined. Relationships to information theory are a logical application of these results. The theorem provided allows for physical realizations of actual continuous-time quantized computational devices that are consistent with atomic and molecular dynamical processes. This pursuit can be thought of as the development of an electronic device that behaves according to quantum dynamical behaviors similar to molecular orbit phenomenology. The motivation for such devices is derived from an interest in developing a dynamical process that adheres to what will be described as physical means for representing the dynamical process of information. Results from actually synthesized physical devices are also provided. Collectively, these results represent the first known characterization and synthesis of a quantum mechanical facsimile for a naturally occurring information bearing dynamical system.

Fluctuating quasi-stable quantum-charged rotating black holes

We are engaged in studying thermodynamics of black holes from quantum mechanical perspective and already have published a series of papers. We first showed, based on certain assumptions for quantum mechanical nature of black holes, that they can be thought to be immersed in a thermal bath, i.e. rest of the universe. Of course, this consideration is required to study the thermodynamics of the black holes. We were able to find out the conditions of thermal stability for a black hole with arbitrary number of hairs in arbitrary dimensional spacetime. They came in form of a series of inequalities, connecting second-order derivatives of black hole mass with respect to its area and all the hairs. We then introduced the concept of “Quasi stability”, based on partial fulfillment of stability criteria, for thermally decaying black holes. We had also calculated the fluctuations for different hairs of a stable black hole. In this paper, we extend this calculation for charged rotating quasi-stable black holes. These fluctuations are interestingly found to be similar to that of stable black holes in certain aspects.

Roby-Gould bond indices as a tool for understanding chemical bonding from a mathematical and quantum mechanical perspective

In this paper we elaborate and evaluate the Roby-Gould bond index method (RGBI) for classifying and interpreting the nature of chemical bonds [Gould et al., Theor. Chem. Acc., 2008, 119, 275]. We emphasize that the RGBI method defines atoms as subspaces of a Hilbert space, represented as projection operators, and in accord with basic mathematical requirements concerning the assignment of probabilities to such subspaces. The definition of the bond indices between such atoms follows from simple set theoretical ideas concerning the sharing of, and differences between, atomic electron populations; and from the geometric properties associated with these subspaces—properties which are closely aligned with older chemical notions, which are reviewed. We also introduce the Araki angle percentage ionicity of a bond, which is easily read off from a compact two-dimensional representation of the chemical bond, which we call the bond dial diagram. Additionally we explore the theory with defining atoms by the occupied natural atomic spinorbitals (NAOs) of Reed and coworkers, instead of the atomic natural orbitals (ANOs) previously used. Bond indices from these ANO- and NAO-based atoms are applied to a dataset of 353 molecules, including 27 first row molecules, 280 organic molecules, and 46 semiochemical molecules, comprising 33 A–H bonds, where A are first and second row elements, 1779 C–X, 3415 H–X bonds (X = C, N, O, S), and a few more other types of bonds. The bond indices from the ANO-based atoms are much more in accord with chemists' expectations as compared to those obtained from NAO-based atoms provided that the excited triplet state defines the ANOs for group 2 atoms.

Quantum Propagator Derivation for the Ring of Four Harmonically Coupled Oscillators

The ring model of the coupled oscillator has enormously studied from the perspective of quantum mechanics. The research efforts on this system contribute to fully grasp the concepts of energy transport, dissipation, among others, in mesoscopic and condensed matter systems. In this research, the dynamics of the quantum propagator for the ring of oscillators was analyzed anew. White noise analysis was applied to derive the quantum mechanical propagator for a ring of four harmonically coupled oscillators. The process was done after performing four successive coordinate transformations obtaining four separated Lagrangian of a one-dimensional harmonic oscillator. Then, the individual propagator was evaluated via white noise path integration where the full propagator is expressed as the product of the individual propagators. In particular, the frequencies of the first two propagators correspond to degenerate normal mode frequencies, while the other two correspond to non-degenerate normal mode frequencies. The full propagator was expressed in its symmetric form to extract the energy spectrum and the wave function.

Quantum coherence of relic gravitons and Hanbury Brown-Twiss interferometry

The coherence of the relic gravitons is investigated within a quantum mechanical perspective. After introducing the notion and the properties of the generalized Glauber correlators valid in the tensor case, the degrees of first- and second-order coherence are evaluated both inside and beyond the effective horizon. The inclusive approach (encompassing the polarizations of the gravitons) is contrasted with the exclusive approximation where the total intensity is calculated either from a single polarization or even from a single mode of the field. While the relic gravitons reentering the effective horizon after the end of a quasi-de Sitter stage of expansion are first-order coherent, the Hanbury Brown-Twiss correlations always exhibit a super-Poissonian statistics with different quantitative features that depend on the properties of their initial states and on the average over the tensor polarizations.

Continuing Streams of Policy Consciousness to Advance Global Health

Continuing Streams of Policy Consciousness to Advance Global Health

The Physics of Health Care: Viewing the U.S. Health‐Care “System” from the Perspective of Quantum Mechanics

AbstractLeading explanations for high per capita and total health‐care spending in the United States tend to point to high health‐care prices as the primary culprit, which are a major contributor. Yet prices and spending do not exist in siloed vacuums. They are inherently part of, and deeply intertwined with, patient and clinician interactions, administrative norms and requirements, organizational structures, and socio‐cultural systems of medicine. Consequently, what is often thought of as a bounded health‐care “system”—centered primarily around the volume and price of health care—may, in fact, be unbounded, spilling over and interacting with other seemingly unrelated domains. Adding to the scholarly work already addressing this issue, we aim to provide a new lens that captures (if only partially) the exquisitely complex and hidden equilibrium present in what constitutes U.S. health care. Quantum and relativistic physics, with its focus on non‐deterministic reasoning, can serve as a helpful framework for understanding the moving parts of health care—their interposition as well as their interdependence. Using this analytic lens could potentially lead to new interventions (involving clinicians, patients, and payers) that concurrently target problems at multiple points in the system.

Leggett-Garg tests of macrorealism: Checks for noninvasiveness and generalizations to higher-order correlators

In the tests for macrorealism proposed by Leggett and Garg, the temporal correlation functions of a dichotomic variable Q must be measured in a non-invasive way to rule out alternative classical explanations of Leggett-Garg inequality violations. Ideal negative measurements, in which a null result is argued to be a non-invasive determination of the system's state, are often used. From a quantum-mechanical perspective, such a measurement collapses the wave function and will therefore typically be found to be invasive under any experimental check. Here, a simple modified ideal negative measurement protocol is described for measuring the correlation functions which is argued to be non-invasive from both classical and quantum perspectives and hence the non-invasiveness can then be checked experimentally, thereby permitting a quantitative measure of the degree of clumsiness of the measurement. It is also shown how this procedure may be extended to measure higher-order correlation functions and a number of higher-order conditions for macrorealism are derived.

Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective

The photosynthetic protein complex, photosystem II (PSII), conducts the light-driven water-splitting reaction with unrivaled efficiency. Proton-coupled electron transfer (PCET) reactions at the redox-active tyrosine residues are thought to play a critical role in the water-splitting chemistry. Addressing the fundamental question as to why the tyrosine residue, YZ, is kinetically competent in comparison to a symmetrically placed tyrosine residue, YD, is important for the elucidation of the mechanism of PCET in the water-splitting reaction of PSII. Here, using all-quantum-mechanical calculations we study PCET at the YZ and YD residues of PSII. We find that when YZ is in its protein matrix under physiological conditions, the HOMO of YZ constitutes the HOMO of the whole system. In contrast, the HOMO of YD is buried under the electronic states localized elsewhere in the protein matrix and PCET at YD requires the transfer of the phenolic proton, which elevates the HOMO of YD to become the HOMO of the whole system. This leads to the oxidation of YD, albeit on a slower timescale. Our study reveals that the key differences between the electronic structure of YZ and YD are primarily determined by the protonation state of the respective hydrogen-bonding partners, D1-His190 and D2-His189, or more generally by the H-bonding network of the protein matrix.

Frobenius Structures Over Hilbert C*-Modules

We study the monoidal dagger category of Hilbert C*-modules over a commutative C*-algebra from the perspective of categorical quantum mechanics. The dual objects are the finitely presented projective Hilbert C*-modules. Special dagger Frobenius structures correspond to bundles of uniformly finite-dimensional C*-algebras. A monoid is dagger Frobenius over the base if and only if it is dagger Frobenius over its centre and the centre is dagger Frobenius over the base. We characterise the commutative dagger Frobenius structures as finite coverings, and give nontrivial examples of both commutative and central dagger Frobenius structures. Subobjects of the tensor unit correspond to clopen subsets of the Gelfand spectrum of the C*-algebra, and we discuss dagger kernels.

A quantum mechanical exploration of phonon energy-loss spectroscopy using electrons in the aloof beam geometry.

Phonon energy-loss spectroscopy using electrons has both high resolution and low resolution components, associated with short- and long-range interactions, respectively. In this paper, we discuss how these two contributions arise from a fundamental quantum mechanical perspective. Starting from a correlated model for the atomic motion we show how short range 'impact' scattering and long range 'dipole' scattering arises. The latter dominates in aloof beam imaging, an imaging geometry in which radiation damage can be avoided.

Apost Gurney quantum mechanical perspective on the electrolysis of water: ion neutralization in solution.

Electron fluxes crossing the interface between a metallic conductor and an aqueous environment are important in many fields; hydrogen production, environmental scanning tunnelling microscopy, scanning electrochemical microscopy being some of them. Gurney (Gurney 1931 Proc. R. Soc. Lond.134, 137 (doi:10.1098/rspa.1931.0187)) provided in 1931 a scheme for tunnelling during electrolysis and outlined conditions for it to occur. We measure the low-voltage current flows between gold electrodes in pure water and use the time-dependent behaviour at voltage switch-on and switch-off to evaluate the relative contribution to the steady current arising from tunnelling of electrons between the electrodes and ions in solution and from the neutralization of ions adsorbed onto the electrode surface. We ascribe the larger current contribution to quantum tunnelling of electrons to and from ions in solution near the electrodes. We refine Gurney's barrier scheme to include solvated electron states and quantify energy differences using updated information. We show that Gurney's conditions would prevent the current flow at low voltages we observe but outline how the ideas of Marcus (Marcus 1956 J. Chem. Phys.24, 966-978 (doi:10.1063/1.1742723)) concerning solvation fluctuations enable the condition to be relaxed. We derive an average barrier tunnelling model and a multiple pathways tunnelling model and compare predictions with measurements of the steady-state current-voltage relation. The tunnelling barrier was found to be wide and low in agreement with other experimental studies. Applications as a biosensing mechanism are discussed that exploit the fast tunnelling pathways along molecules in solution.

Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas.

Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by Förster resonance energy transfer (FRET)-based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET; in particular, we show that the commonly used "nearest-neighbor" FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems.

A quantum-mechanical perspective on linear response theory within polarizable embedding.

We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole structures as well as residues of the individual terms are discussed. In addition to providing a thorough justification for the descriptions used in polarizable embedding models, this theoretical analysis clarifies which form of the response function to use and highlights complications in separating out subsystem contributions to molecular properties. The basic features of the presented expressions and various approximate forms are illustrated by their application to a composite model system.

Charge transfer plasmons: Recent theoretical and experimental developments

The unique property of a charge transfer plasmon (CTP) that emerges in conductively bridged plasmonic nanoparticles makes linked nanosystems suitable candidates for building artificial molecules, nanomotors, sensors, and other optoelectronic devices. In this focused review, we present recent theoretical and experimental developments in fundamentals and applications of CTPs in conductively coupled metallic nanoparticles of various sizes and shapes. The underlying physics of charge transfer in linked nanoparticles with nanometer- and atomic-scale inter-particle gap is described from both classical and quantum mechanical perspectives. In addition, we present a detailed discussion of mechanisms of controlling charge transfer and tuning the corresponding CTP spectra in bridged nanoparticles as functions of junction conductance and nanoparticle parameters. Furthermore, the active control of reversible switching between capacitive and conductive coupling in plasmonic nanoshell particles and dynamic evolution of related plasmon modes are emphasized. Finally, after highlighting the implication of the CTP resonance shift for surface-based sensing applications, we end up with the current challenges and future outlooks of the topic that need to be addressed.

Entropic Aspects of Nonlinear Partial Differential Equations: Classical and Quantum Mechanical Perspectives

There has been increasing research activity in recent years concerning the properties and the applications of nonlinear partial differential equations that are closely related to nonstandard entropic functionals, such as the Tsallis and Renyi entropies.[...]