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At least 1,657 records · Page 92

The Curvature-Augmented Closest Point method with vesicle inextensibility application

Here, the Closest Point method, initially developed by Ruuth and Merriman, allows for the numerical solution of surface partial differential equations without the need for a parameterization of the surface itself. Surface quantities are embedded into the surrounding domain by assigning each value at a given spatial location to the corresponding value at the closest point on the surface. This embedding allows for surface derivatives to be replaced by their Cartesian counterparts (e.g. ∇ s =∇). This equivalence is only valid on the surface, and thus, interpolation is used to enforce what is known as the side condition away from the surface. To improve upon the method, this work derives an operator embedding that incorporates curvature information, making it valid in a neighborhood of the surface. With this, direct enforcement of the side condition is no longer needed. Comparisons in R 2 and R 3 show that the resulting Curvature-Augmented Closest Point method has better accuracy and requires less memory, through increased matrix sparsity, than the Closest Point method, while maintaining similar matrix condition numbers. To demonstrate the utility of the method in a physical application, simulations of inextensible, bi-lipid vesicles evolving toward equilibrium shapes are also included.

97 MATHEMATICS AND COMPUTING↗

Thermoelectric performance of nanostructured p-type Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb 1–x Sn x half-Heusler alloys

Several compositions of the p-type half-Heusler alloys Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb 1–x Sn x (0≤x≤0.4) were synthesized by mechanically alloying high purity elemental powders using hardened steel jars and balls on a high energy shaker mill. Powder X-ray diffraction (XRD) investigations of several aliquots taken after regularly spaced milling time suggested that single phase products with half-Heusler (HH) structure can be obtained after 10 h. However, XRD and transmission electron microscopy (TEM) studies of several specimens obtained from compacted polycrystalline powders of Z₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb 1–x Sn x alloys using a uniaxial hot press (HP) revealed the presence of CoSb inclusions with various sizes embedded inside the HH matrix. Hall effect, electrical conductivity, and thermopower data collected between 300 K and 775 K on several compositions suggested that electronic transport in the synthesized Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb 1–x Sn x /CoSb composites strongly depends on the average size and/or mole fraction of the embedded CoSb inclusions rather than the fraction (x) of Sn substituting for Sb. Among the samples investigated, the nanocomposite with x=0.2, which contains nanometer-scale CoSb inclusions, showed the largest power factor (800 μW/K² m at 775 K) and the lowest lattice thermal conductivity (~2.2 W/m K at 775 K) leading to a six-fold enhancement in the figure of merit when compared to the Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb₀.₉₉Sn₀.₀₁ bulk matrix. - Graphical abstract: CoSb nanoinclusions embedded into a p-type Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb 1–x Sn x half-Heusler matrix simultaneously boost the thermopower and carrier mobility leading to a drastic enhancement of the power factor of the resulting bulk nanostructured materials. Highlights: • The phase composition of half-Heusler (HH) alloy is very sensitive to the synthesis method. • Mechanical alloying (MA) of elements results in bulk HH matrix with CoSb inclusions. • CoSb nanoinclusions simultaneously boost the thermopower and carrier mobility with the HH matrix. • The MA process reduces lattice thermal conductivity due to high density of grain boundaries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ferric oxide quantum dots in stable phosphate glass system and their magneto-optical study

Graphical abstract: We report synthesis of ferric oxide embedded low melting phosphate glass nanocomposite and also the effect of ferric oxide nanoparticles (NCs) content on the optical and magneto-optical properties of the glasses. Faraday rotation of the glass nanocomposites was measured and showed variation in Verdet constant with concentration of ferric oxide. Interestingly, the host glass itself showed fairly good Verdet constant (11.5°/T cm) and there is a threefold enhancement in the Verdet constant of ferric oxide quantum dot-glass nanocomposite. Highlights: ► We synthesize ferric oxide embedded low melting stable phosphate glass nanocomposite. ► Glasses doped with 0.25 and 2% ferric oxide show particle size in the range of 4–12 nm. ► The host phosphate glass itself shows fairly good Verdet constant (11.5°/T cm). ► Glasses doped with 0.25% ferric oxide show high Verdet constant (30.525°/T cm). ► The as synthesis glasses may have potential application in magneto optical devices. -- Abstract: Herein, we report the synthesis of ferric oxide embedded low melting phosphate glass nanocomposite and also the effect of ferric oxide nanoparticles content on the optical and magneto-optical properties of the glasses. The optical study clearly showed red shift in optical cut off with increasing ferric oxide concentration. The band gap of the host glass was observed to be 3.48 eV and it shifted to 3.14 eV after doping with ferric oxide. The glasses doped with 0.25 and 2% ferric oxide showed particle size of 4–6 nm and 8–12 nm, respectively. Faraday rotation of the glass nanocomposites was measured and showed variation in the Verdet constant as per increasing concentration of ferric oxide. Interestingly, the host glass itself showed fairly good Verdet constant (11.5°/T cm) and threefold enhancement was observed in the Verdet constant of ferric oxide quantum dot-glass nanocomposite.

36 MATERIALS SCIENCE↗

Competing effects of electronic and nuclear energy loss on microstructural evolution in ionic-covalent materials

Ever increasing energy needs have raised the demands for advanced fuels and cladding materials that withstand the extreme radiation environments with improved accident tolerance over a long period of time. Ceria (CeO2) is a well known ionic conductor that is isostructural with urania and plutonia-based nuclear fuels. In the context of nuclear fuels, immobilization and transmutation of actinides, CeO2 is a model system for radiation effect studies. Covalent silicon carbide (SiC) is a candidate for use as structural material in fusion, cladding material for fission reactors, and an inert matrix for the transmutation of plutonium and other radioactive actinides. Understanding microstructural change of these ionic-covalent materials to irradiation is important for advanced nuclear energy systems. While displacements from nuclear energy loss may be the primary contribution to damage accumulation in a crystalline matrix and a driving force for the grain boundary evolution in nanostructured materials, local non-equilibrium disorder and excitation through electronic energy loss may, however, produce additional damage or anneal pre-existing defects. At intermediate transit energies where electronic and nuclear energy losses are both significant, synergistic, additive or competitive processes may evolve that affect the dynamic response of materials to irradiation. The response of crystalline and nanostructured CeO2 and SiC to ion irradiation are studied under different nuclear and electronic stopping powers to describe some general material response in this transit energy regime. Although fast radiation-induced grain growth in CeO2 is evident with no phase transformation, different fluence and dose dependence on the growth rate is observed under Si and Au irradiations. While grain shrinkage and amorphization are observed in the nano-engineered 3C SiC with a high-density of stacking faults embedded in nanosize columnar grains, significantly enhanced radiation resistance is attributed to stacking faults that promote efficient point defect annihilation. Moreover, competing effects of electronic and nuclear energy loss on the damage accumulation and annihilation are observed in crystalline 4H-SiC. Systematic experiments and simulation effort are needed to understand the competitive or synergistic effects.

36 MATERIALS SCIENCE↗

QM and QM/MM Studies of Uranyl Fluorides in the Gas and Aqueous Phases and in the Hydrophobic Cavities of Tetrabrachion

The structural properties and electronic structures of pentacoordinated uranyl complexes belonging to the [UO₂Fn(H₂O) 5-n ] 2-n series have been studied in the gas and aqueous phases using density functionals with relativistic pseudopotentials and all-electron basis sets in the gas-phase calculations in combination with COSMO in the aqueous phase. In addition, the conformational orientation and structural and electronic properties of [UO₂F₅]³¯ in the hydrophobic cavities of the right-handed coiled-coil (RHCC) protein of tetrabrachion have been determined using the hybrid QM/MM method. Although there is good agreement between the available experimental geometrical parameters and the values obtained in the aqueous phase using pseudopotentials or all-electron basis sets, variation of the uranyl U=O bond with the number of fluoride ligands is only truly captured after the inclusion of five water molecules in the second coordination sphere around the molecules. The docking procedure used in this work shows that there are only two possible orientations of the uranyl group of [UO₂F₅]³¯ embedded in the hydrophobic cavities of the RHCC protein. The two orientations are exclusively along the axes perpendicular to the protein axial channel with no possible orientation of the uranyl group along the axial channel because of both steric effects and interaction with the alkyl chain of the isoleucine residues pointing into the axial channel. In addition, the embedded complex is always positioned nearer to the isoleucine residues at the N-terminal ends of the hydrophobic cavities. Energy analysis, however, reveals that both conformations can only be observed in cavity 2, the largest hydrophobic cavity. The structural and electronic properties of the ligand embedded in this cavity are very similar to those of the gas-phase structure. A comparable study of [Pt(CN)₆]²¯ and the anticancer drug cisplatin, [PtCl₂(NH₃)₂], in cavity 2, revealed the existence of just two orientations for the former, similar to the uranyl complex, and multiple orientations for the latter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding Precipitation Bias Sensitivities in E3SM-Multi-Scale Modeling Framework From a Dilution Framework

We investigate a set of Energy Exascale Earth System Model Multi-scale modeling framework (MMF) (E3SM-MMF) simulations that vary the dimensionality and momentum transport configurations of the embedded cloud-resolving models (CRMs), including unusually ambitious 3D configurations. Issues endemic to all MMF simulations include too much Intertropical Convergence Zone rainfall and too little over the Amazon. Systematic MMF improvements include more on-equatorial rainfall across the Warm Pool. Interesting sensitivities to the CRM domain are found in the regional time-mean precipitation pattern over the tropics. The 2D E3SM-MMF produces an unrealistically rainy region over the northwestern tropical Pacific; this is reduced in computationally ambitious 3D configurations that use 1,024 embedded CRM grid columns per host cell. Trajectory analysis indicates that these regional improvements are associated with desirably fewer tropical cyclones and less extreme precipitation rates. To understand why and how the representation of precipitation improved in 3D, we propose a framework that dilution is stronger in 3D. This viewpoint is supported by multiple indirect lines of evidence, including a delayed moisture-precipitation pickup, smaller precipitation efficiency, and amplified convective mass flux profiles and more high clouds. We also demonstrate that the effects of varying embedded CRM dimensionality and momentum transport on precipitation can be identified during the first few simulated days, providing an opportunity for rapid model tuning without high computational cost. Meanwhile the results imply that other less computationally intensive ways to enhance dilution within MMF CRMs may also be strategic tuning targets.

54 ENVIRONMENTAL SCIENCES↗

Constraining Erosion Rates and Landscape Evolution With In Situ 10 Be and 26 Al Cosmogenic Nuclides at Table Mountain, Antarctica

Abstract This study investigates surface weathering and sediment preservation at Table Mountain, a high‐elevation, hyperarid, polar landscape in the Transantarctic Mountains. We report cosmogenic nuclide concentrations ( 10 Be and 26 Al) in quartz from bedrock surfaces, erratic boulder lag, and cobbles embedded within Sirius Group sediments to quantify erosion rates. In situ 10 Be and 26 Al depth profiles from a 2.95 m permafrost core in the Sirius Group further constrain surface erosion rates and elucidate landscape stability. Measured 10 Be and 26 Al concentrations from two sandstone bedrock surfaces adjacent to Sirius Group sediments give erosion rates of 0.18–0.28 m/Myr. An erratic sandstone boulder within the lag above the Sirius Group yields erosion rates of ∼0.42 ± 0.03 m/Myr, whereas two cobbles embedded within the Sirius Group yield higher rates of 0.81–1.12 m/Myr. Depth profiles of in situ 10 Be and 26 Al indicate no vertical mixing of Sirius Group permafrost since deposition. Depth profile models are best explained by erosion rates of 0.53 +0.13 / −0.12 m/Myr, and an exposure age of 0.78 +0.06 / −0.08 Ma. We view the model “age” to represent the ∼0.8‐million‐year time‐scale for surface lowering equivalent to one attenuation length of cosmic ray production to achieve steady‐state conditions. Continual exhumation of embedded clasts from within the Sirius Group results in an accumulation of clasts forming the observed erosional lag deposit covering the landscape. Our erosion rates of the Sirius Group surface based on in situ 10 Be and 26 Al depth profiles are an order‐of‐magnitude larger than those based on meteoric 10 Be infiltration and further clarification is required.

58 GEOSCIENCES↗

Nonintrusive thermal-wave sensor for operando quantification of degradation in commercial batteries

Abstract Monitoring real-world battery degradation is crucial for the widespread application of batteries in different scenarios. However, acquiring quantitative degradation information in operating commercial cells is challenging due to the complex, embedded, and/or qualitative nature of most existing sensing techniques. This process is essentially limited by the type of signals used for detection. Here, we report the use of effective battery thermal conductivity ( k eff ) as a quantitative indicator of battery degradation by leveraging the strong dependence of k eff on battery-structure changes. A measurement scheme based on attachable thermal-wave sensors is developed for non-embedded detection and quantitative assessment. A proof-of-concept study of battery degradation during fast charging demonstrates that the amount of lithium plating and electrolyte consumption associated with the side reactions on the graphite anode and deposited lithium can be quantitatively distinguished using our method. Therefore, this work opens the door to the quantitative evaluation of battery degradation using simple non-embedded thermal-wave sensors.

25 ENERGY STORAGE↗

Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models

Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 2 14 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10 -3 , which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.

42 ENGINEERING↗

Homo-endotaxial one-dimensional Si nanostructures

One-dimensional (1D) nanostructures are highly sought after, both for their novel electronic properties as well as for their improved functionality. However, due to their nanoscale dimensions, these properties are significantly affected by the environment in which they are embedded. Here in this paper, we report on the creation of 1D homo-endotaxial Si nanostructures, i.e. 1D Si nanostructures with a lattice structure that is uniquely different from the Si diamond lattice in which they are embedded. We use scanning tunneling microscopy and spectroscopy, scanning transmission electron microscopy, density functional theory, and conductive atomic force microscopy to elucidate their formation and properties. Depending on kinetic constraints during growth, they can be prepared as endotaxial 1D Si nanostructures completely embedded in crystalline Si, or underneath a stripe of amorphous Si containing a large concentration of Bi atoms. Lastly, these homo-endotaxial 1D Si nanostructures have the potential to be useful components in nanoelectronic devices based on the technologically mature Si platform.

36 MATERIALS SCIENCE↗

Highly-enhanced reflow characteristics of sputter deposited Cu alloy thin films for large scale integrated interconnections

An attempt to improve the reflow characteristics of sputtered Cu films was made by alloying the Cu with various elements. We selected Y, Sb, Nd, Sm, Gd, Dy, In, Sn, Mg, and P for the alloys, and ''the elasto-plastic deformation behavior at high temperature'' and ''the filling level of Cu into via holes'' were estimated for Cu films containing each of these elements. From the results, it was found that adding a small amount of Sb or Dy to the sputtered Cu was remarkably effective in improve the reflow characteristics. The microstructure and imperfections in the Cu films before and after high-temperature high-pressure annealing were investigated by secondary ion micrographs and positron annihilation spectroscopy. The results imply that the embedding or deformation mechanism is different for the Cu-Sb alloy films compared to the Cu-Dy alloy films. We consider that the former is embedded by softening or deformation of the Cu matrix, which has a polycrystalline structure, and the latter is embedded by grain boundary sliding.

36 MATERIALS SCIENCE↗

Phase stability and property evolution of biphasic Ti-Ni-Sn alloys for use in thermoelectric applications

Thermoelectric properties and phase evolution have been studied in biphasic Ti–Ni–Sn materials containing full-Heusler TiNi 2 Sn embedded within half-Heusler thermoelectric TiNiSn. Materials, prepared by levitation induction melting followed by annealing, were of the nominal starting composition of TiNi 1+x Sn, with x between 0.00 and 0.25. Phases and microstructure were determined using synchrotron X-ray diffraction and optical and electron microscopy. The full-Heusler phase is observed to be semi-coherent with the half-Heusler majority phase. Differential thermal analysis was performed to determine melting temperatures of the end-member compounds. The thermal conductivity is reduced with the introduction of a dispersed, full-Heusler phase within the half-Heusler material. This leads to an increased thermoelectric figure of merit, ZT, from 0.35 for the stoichiometric compound to 0.44 for TiNi 1.15 Sn. Beyond x = 0.15 ZT decreases due to a rise in thermal conductivity. Density functional theory calculations using hybrid functionals were performed to determine band alignments between the half- and full-Heusler compounds, as well as comparative energies of formation. The hybrid functional band structure of TiNiSn is presented as well.

Douglas, Jason E.↗

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H−Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H−Xe stretching frequencies of HXeCl in different matrices is ν(Ne) < ν(Xe) < ν(Kr) < ν(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the “classical” order observed for HCl: ν(Xe) < ν(Kr) < ν(Ar) < ν(Ne). The order of the H−Kr stretching frequencies of HKrCl is consistently ν(Kr) < ν(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng{sup ′} layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A passively tunable acoustic metamaterial lens for selective ultrasonic excitation

In this paper, we present an approach to ultrasonic beam-forming and beam-steering in structures based on the concept of embedded acoustic metamaterial lenses. The lens design exploits the principle of acoustic drop-channel that enables the dynamic coupling of multiple ultrasonic waveguides at selected frequencies. In contrast with currently available technology, the embedded lens allows exploiting the host structure as a key component of the transducer system therefore enabling directional excitation by means of a single ultrasonic transducer. The design and the performance of the lens are numerically investigated by using Plane Wave Expansion and Finite Difference Time Domain techniques applied to bulk structures. Then, the design is experimentally validated on a thin aluminum plate waveguide where the lens is implemented by through-holes. The dynamic response of the embedded lens is estimated by reconstructing, via Laser Vibrometry, the velocity field induced by a single source located at the center of the lens.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer

The effect of strong intermolecular hydrogen bonding on torsional degrees of freedom is investigated by far-infrared absorption spectroscopy for different methanol dimer isotopologues isolated in supersonic jet expansions or embedded in inert neon matrices at low temperatures. For the vacuum-isolated and Ne-embedded methanol dimer, the hydrogen bond OH librational mode of the donor subunit is finally observed at ∼560 cm{sup −1}, blue-shifted by more than 300 cm{sup −1} relative to the OH torsional fundamental of the free methanol monomer. The OH torsional mode of the acceptor embedded in neon is observed at ∼286 cm{sup −1}. The experimental findings are held against harmonic predictions from local coupled-cluster methods with single and double excitations and a perturbative treatment of triple excitations [LCCSD(T)] and anharmonic. VPT2 corrections at canonical MP2 and density functional theory (DFT) levels in order to quantify the contribution of vibrational anharmonicity for this important class of intermolecular hydrogen bond vibrational motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dielectric properties of inorganic fillers filled epoxy thin film

The demand on the small size and high performance electronics has driven changes in the electronic packaging requirements from discrete capacitor to embedded capacitor. Embedded capacitor can improve electrical performance compared with discrete capacitor. This study aimed to achieve high dielectric of epoxy thin film composite that were targeted for application as embedded capacitor. In this study, inorganic fillers such as Calcium Copper Titanate (CCTO), Iron(III) Oxide (Fe{sub 2}O{sub 3}) and Titanium Dioxide (TiO{sub 2}) were loaded in epoxy system at 5 and 20vol%. Morphology and dielectric properties were investigated to identify the effect of fillers loading and types of fillers on the properties of epoxy thin film composite. Based on the study, CCTO with 20vol% loading was found to have good dielectric properties compared to other type of fillers.

36 MATERIALS SCIENCE↗

The comparison of extraction of energy in two-cascade and one-cascade targets

The paper is devoted to numerical designing of cylindrical microtargets on the basis of shock-free compression. When designing microtargets for the controlled thermonuclear fusion, the core tasks are to select geometry and make-up of layers, and the law of energy embedding as well, which allow receiving of “burning” of deuterium- tritium mix, that is, the existence of thermonuclear reactions of working area. Yet, the energy yield as a result of thermonuclear reactions has to be more than the embedded energy (the coefficient of amplification is more than a unit). So, an important issue is the value of the embedded energy. The purpose of the present paper is to study the extraction of energy by working DT area in one-cascade and two-cascade targets. A bigger extraction of energy will contribute to a better burning of DT mix and a bigger energy yield as a result of thermonuclear reactions. The comparison of analytical results to numerical calculations is carried out. The received results show advantages of a two-cascade target compared to a one-cascade one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Graphene-based Yagi-Uda antenna with reconfigurable radiation patterns

This paper presents a radiation pattern reconfigurable Yagi-Uda antenna based on graphene operating at terahertz frequencies. The antenna can be reconfigured to change the main beam pattern into two or four different radiation directions. The proposed antenna consists of a driven dipole radiation conductor, parasitic strips and embedded graphene. The hybrid graphene-metal implementation enables the antenna to have dynamic surface conductivity, which can be tuned by changing the chemical potentials. Therefore, the main beam direction, the resonance frequency, and the front-to-back ratio of the proposed antenna can be controlled by tuning the chemical potentials of the graphene embedded in different positions. The proposed two-beam reconfigurable Yagi-Uda antenna can achieve excellent unidirectional symmetrical radiation pattern with the front-to-back ratio of 11.9 dB and the10-dB impedance bandwidth of 15%. The different radiation directivity of the two-beam reconfigurable antenna can be achieved by controlling the chemical potentials of the graphene embedded in the parasitic stubs. The achievable peak gain of the proposed two-beam reconfigurable antenna is about 7.8 dB. Furthermore, we propose a four-beam reconfigurable Yagi-Uda antenna, which has stable reflection-coefficient performance although four main beams in reconfigurable cases point to four totally different directions. The corresponding peak gain, front-to-back ratio, and 10-dB impedance bandwidth of the four-beam reconfigurable antenna are about 6.4 dB, 12 dB, and 10%, respectively. Therefore, this novel design method of reconfigurable antennas is extremely promising for beam-scanning in terahertz and mid-infrared plasmonic devices and systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗