Granulated activated carbon modified with hydrophobic silica aerogel-potential composite materials for the removal of uranium from aqueous solutions

Aqueous solutions of 100 parts per billion (ppb) uranium at pH 7 were treated with granulated activated carbon (GAC) that had been modified with various formulations of hydrophobic aerogels. The composite materials were found to be superior in removing uranium from a stock solution compared to GAC alone evaluated by a modified ASTM D 3860-98 method for batch testing. The testing results were evaluated using a Freundlich adsorption model. The best performing material has parameters of n = 287 and Kf = 1169 compared to n = 1.00, and Kf = 20 for GAC alone. The composite materials were formed by mixing (CH3O)4Si with the hydrophobic sol-gel precursor, (CH3O)3SiCH2CH2CF3 and with specified modifiers, such as H3PO4, Ca(NO3)2, and (C2H5O)3SiCH2CH2P(O)(OC2H5)2, elation catalysts, and GAC in a supercritical reactor system. After gelation, supercritical extraction, and sieving, the composites were tested. Characterization by FTIR and 31P NMR indicate the formation of phosphate in the case of the H3PO4 and Ca(NO3)2 composites and phosphonic acid related compounds in the phosphonate composite. These composite materials have potential application in the clean up of groundwater at DOE and other facilities.     

Probing entropic uncertainty relations under a two-atom system coupled with structured bosonic reservoirs

The uncertainty principle imposes constraints on an observer’s ability to make precision measurements for two incompatible observables; thus, uncertainty relations play a key role in quantum precision measurement in the field of quantum information science. Here, our aim is to examine non-Markovian effects on quantum-memory-assisted entropic uncertainty relations in a system consisting of two atoms coupled with structured bosonic reservoirs. Explicitly, we explore the dynamics of the uncertainty relations via entropic measures in non-Markovian regimes when two atomic qubits independently interact with their own infinite degree-of-freedom bosonic reservoir. We show that measurement uncertainty vibrates with periodically increasing amplitude with growing non-Markovianity of the observed system and ultimately saturates toward a fixed value at a long time limit. It is worth noting that there are several appealing conclusions raised by us: First, the uncertainty’s lower bound does not entirely depend on the quantum correlations within the two-qubit system, being affected by an interplay between the quantum discord and the minimal von Neumann conditional entropy \(\mathcal{S}_\mathrm{ce}\). Second, the dynamic characteristic of the measurement uncertainty is considerably distinctive with regard to Markovian and non-Markovian regimes, respectively. Third, the measurement uncertainty is closely correlated with the Bell non-locality \({\mathcal{B}}\). Moreover, we claim that the entropic uncertainty relation could be a promising tool with which to probe entanglement in current architecture.     

Multiple network alignment on quantum computers

Comparative analyses of graph-structured datasets underly diverse problems. Examples of these problems include identification of conserved functional components (biochemical interactions) across species, structural similarity of large biomolecules, and recurring patterns of interactions in social networks. A large class of such analyses methods quantify the topological similarity of nodes across networks. The resulting correspondence of nodes across networks, also called node alignment, can be used to identify invariant subgraphs across the input graphs. Given \(k\) graphs as input, alignment algorithms use topological information to assign a similarity score to each \(k\) -tuple of nodes, with elements (nodes) drawn from each of the input graphs. Nodes are considered similar if their neighbors are also similar. An alternate, equivalent view of these network alignment algorithms is to consider the Kronecker product of the input graphs and to identify high-ranked nodes in the Kronecker product graph. Conventional methods such as PageRank and HITS (Hypertext-Induced Topic Selection) can be used for this purpose. These methods typically require computation of the principal eigenvector of a suitably modified Kronecker product matrix of the input graphs. We adopt this alternate view of the problem to address the problem of multiple network alignment. Using the phase estimation algorithm, we show that the multiple network alignment problem can be efficiently solved on quantum computers. We characterize the accuracy and performance of our method and show that it can deliver exponential speedups over conventional (non-quantum) methods.     

A universal quantum circuit scheme for finding complex eigenvalues

We present a general quantum circuit design for finding eigenvalues of non-unitary matrices on quantum computers using the iterative phase estimation algorithm. In addition, we show how the method can be used for the simulation of resonance states for quantum systems.     

Using a rapid communication approach to improve a POC Chlamydia test

Chlamydia trachomatis is a common sexually transmitted infection in young women. Available point-of-care (POC) diagnostic tests perform poorly, but development of new devices can be costly and time consuming. We explored the feasibility (user friendliness) and test characteristics (sensitivity and specificity) of a new prototype device to detect Chlamydia in adolescent women by using small numbers of subjects and rapid communication with the manufacturer. We compared cervical POC test results to the gold standard (cervical nucleic acid amplification testing). We also assessed the accuracy of the POC test on self-collected vaginal swabs by comparing results to cervical nucleic acid amplification test and to the cervical POC test. We frequently reviewed user experience and test results with the manufacturer. The results showed the feasibility and accuracy of the device. Feasibility--initial device malfunctions were identified and corrected. This device would be easy to use in a nonclinical setting, as it is self-contained and the color change for some specimens was dramatic and immediate. Accuracy--initial prototypes demonstrated low sensitivities (38%) for vaginal and cervical swabs. After feedback, the company developed new prototypes with improved sensitivity (80%). However, the increased sensitivity was accompanied by a high percentage of indeterminate results and false positives that lowered specificity.     

A generalized circuit for the Hamiltonian dynamics through the truncated series

In this paper, we present a method for Hamiltonian simulation in the context of eigenvalue estimation problems, which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we present a fixed-quantum circuit design for the simulation of the Hamiltonian dynamics, \({\mathcal {H}}(t)\), through the truncated Taylor series method described by Berry et al. (Phys Rev Lett 114:090502, 2015). The circuit is general and can be used to simulate any given matrix in the phase estimation algorithm by only changing the angle values of the quantum gates implementing the time variable t in the series. The circuit complexity depends on the number of summation terms composing the Hamiltonian and requires O(Ln) number of quantum gates for the simulation of a molecular Hamiltonian. Here, n is the number of states of a spin orbital, and L is the number of terms in the molecular Hamiltonian and generally is bounded by \(O(n^4)\). We also discuss how to use the circuit in adaptive processes and eigenvalue-related problems along with a slightly modified version of the iterative phase estimation algorithm. In addition, a simple divide-and-conquer method is presented for mapping a matrix which are not given as sums of unitary matrices into the circuit. The complexity of the circuit is directly related to the structure of the matrix and can be bounded by \(O(\mathrm{poly}(n))\) for a matrix with \(\mathrm{poly}(n)\)-sparsity.     

Quantum Entanglement and Electron Correlation in Molecular Systems

We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree–Fock (HF) wave function does not violate Bell's inequality, and thus is not entangled, whereas the configuration interaction (CI) wave function is entangled since it violates Bell's inequality. Entanglement is related to electron correlation and might be used as an alternative measure of the electron correlation in quantum chemistry calculations. As an example we show the calculations of entanglement for the H₂ molecule and how it correlates with the traditional electron correlation, which is the difference between the exact and the HF energies.     

Enhancement of Photovoltaic Current through Dark States in Donor-Acceptor Pairs of Tungsten-Based Transition Metal Di-Chalcogenides

As several photovoltaic materials experimentally approach the Shockley–Queisser limit, there has been a growing interest in unconventional materials and approaches with the potential to cross this efficiency barrier. One such candidate is dark state protection induced by the dipole–dipole interaction between molecular excited states. This phenomenon has been shown to significantly reduce carrier recombination rate and enhance photon-to-current conversion, in elementary models consisting of few interacting chromophore centers. Atomically thin 2D transition metal di-chalcogenides (TMDCs) have shown great potential for use as ultra-thin photovoltaic materials in solar cells due to their favorable photon absorption and electronic transport properties. TMDC alloys exhibit tunable direct bandgaps and significant dipole moments. In this work, the dark state protection mechanism has been introduced to a TMDC based photovoltaic system with pure tungsten diselenide (WSe₂) as the acceptor material and the TMDC alloy tungsten sulfo-selenide (WSeS) as the donor material. Our numerical model demonstrates the first application of the dark state protection mechanism to a photovoltaic material with a photon current enhancement of up to 35% and an ideal photon-to-current efficiency exceeding the Shockley–Queisser limit.     

An ancilla-based quantum simulation framework for non-unitary matrices

The success probability in an ancilla-based circuit generally decreases exponentially in the number of qubits consisted in the ancilla. Although the probability can be amplified through the amplitude amplification process, the input dependence of the amplitude amplification makes difficult to sequentially combine two or more ancilla-based circuits. A new version of the amplitude amplification known as the oblivious amplitude amplification runs independently of the input to the system register. This allows us to sequentially combine two or more ancilla-based circuits. However, this type of the amplification only works when the considered system is unitary or non-unitary but somehow close to a unitary. In this paper, we present a general framework to simulate non-unitary processes on ancilla-based quantum circuits in which the success probability is maximized by using the oblivious amplitude amplification. In particular, we show how to extend a non-unitary matrix to an almost unitary matrix. We then employ the extended matrix by using an ancilla-based circuit design along with the oblivious amplitude amplification. Measuring the distance of the produced matrix to the closest unitary matrix, a lower bound for the fidelity of the final state obtained from the oblivious amplitude amplification process is presented. Numerical simulations for random matrices of different sizes show that independent of the system size, the final amplified probabilities are generally around 0.75 and the fidelity of the final state is mostly high and around 0.95. Furthermore, we discuss the complexity analysis and show that combining two such ancilla-based circuits, a matrix product can be implemented. This may lead us to efficiently implement matrix functions represented as infinite matrix products on quantum computers.     

Numerical study of laminar flame properties of diluted methane-hydrogen-air flames at high pressure and temperature using detailed chemistry

Technical limits of high pressure and temperature measurements as well as hydrodynamic and thermo-diffusive instabilities appearing in such conditions prevent the acquisition of reliable results in term of burning velocities, restraining the domain of validity of current laminar flame speed correlations to few bars and hundreds of Kelvin. These limits are even more important when the reactivity of the considered fuel is high. For example, the high-explosive nature of pure hydrogen makes measurements even more tricky and explains why only few correlations are available to describe the laminar flame velocity of high hydrogen blended fuels as CH₄-H₂ mixtures. The motivation of this study is thereby to complement experimental measurements, by extracting laminar flame speeds and thicknesses from complex chemistry one-dimensional simulations of premixed laminar flames. A wide number of conditions are investigated to cover the whole operating range of common practical combustion systems such as piston engines, gas turbines, industrial burners, etc. Equivalence ratio is then varied from 0.6 to 1.3, hydrogen content in the fuel from 0 to 100%, residual burned gas mass ratio from 0 to 30%, temperature of the fresh mixtures from 300 to 950 K, and pressure from 0.1 to 11.0 MPa. Many chemical kinetics mechanisms are available to describe premixed combustion of CH₄-H₂ blends and several of them are tested in this work against an extended database of laminar flame speed measurements from the literature. The GRI 3.0 scheme is finally chosen. New laminar flame speed and thickness correlations are proposed in order to extend the domain of validity of experimental correlations to high proportions of hydrogen in the fuel, high residual burned gas mass ratios as well as high pressures and temperatures. A study of the H₂ addition effect on combustion is also achieved to evaluate the main chemical processes governing the production of H atoms, a key contributor to the dumping of the laminar flame velocity.