Amine-Gold Linked Single-Molecule Junctions: Experiment and Theory

The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width of $\pm$ 40%. Conductance calculations based on density functional theory (DFT) for 15 distinct junction geometries show a similar spread. Differences in local structure have a limited influence on conductance because the amine-Au bonding motif is well-defined and flexible. The average calculated conductance (0.046 G$_{0}$) is seven times larger than experiment, suggesting the importance of many-electron corrections beyond DFT

A digital twin framework for predictive maintenance in industry 4.0

The rapid advancements in manufacturing technologies are transforming the current industrial landscape through Industry 4.0, which refers not only to the integration of information technology with industrial production, but also to the use of innovative technologies and novel data management approaches. The target is to enable the manufacturers and the entire supply chain to save time, boost productivity, reduce waste and costs, and respond flexibly and efficiently to consumers’ requirements. Industry 4.0 moves the digitization of manufacturing components and processes a step further by creating smart factories. Within this context, one of the key enabling technologies for Industry 4.0 is the adoption and integration of the Digital Twin (DT). However, most of the DT solutions provided by the current leading vendors are in fact digital models or digital shadows, and not digital twins. This is due to the fact that there is no common understanding of the definition of the DT amongst the leading vendors, and its usage is slightly different but showcased under the same umbrella of DT. In this paper, a DT framework is proposed that replicates the processes of a real production line for product assembly using the Festo Cyber Physical Factory for Industry 4.0 located at Middlesex University. Moreover, the paper introduces a viable framework for interlinking the physical system with its digital instance in order to offer extended predictive maintenance services and form a fully integrated digital twin solution

Anomalous Chiral Symmetry Breaking above the QCD Phase Transition

We study the anomalous breaking of U_A(1) symmetry just above the QCD phase transition for zero and two flavors of quarks, using a staggered fermion, lattice discretization. The properties of the QCD phase transition are expected to depend on the degree of U_A(1) symmetry breaking in the transition region. For the physical case of two flavors, we carry out extensive simulations on a 16^3 x 4 lattice, measuring a difference in susceptibilities which is sensitive to U_A(1) symmetry and which avoids many of the staggered fermion discretization difficulties. The results suggest that anomalous effects are at or below the 15% level.Comment: 10 pages including 2 figures and 1 tabl

Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group

We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions formalism. A microscopic origin of the experimentally observed current amplification by dithiocarboxylate anchoring groups is established. For the 4,4'-biphenyl bis(dithiocarboxylate) junction, we find that the interaction of the lowest unoccupied molecular orbital (LUMO) of the dithiocarboxylate anchoring group with LUMO and highest occupied molecular orbital (HOMO) of the biphenyl part results in bonding and antibonding resonances in the transmission spectrum in the vicinity of the electrode Fermi energy. A new microscopic mechanism of rectification is predicted based on the electronic structure of asymmetrical anchoring groups. We show that the peaks in the transmission spectra of 4'-thiolato-biphenyl-4-dithiocarboxylate junction respond differently to the applied voltage. Depending upon the origin of a transmission resonance in the orbital interaction picture, its energy can be shifted along with the chemical potential of the electrode to which the molecule is more strongly or more weakly coupled

Stabilizing single atom contacts by molecular bridge formation

Gold-molecule-gold junctions can be formed by carefully breaking a gold wire in a solution containing dithiolated molecules. Surprisingly, there is little understanding on the mechanical details of the bridge formation process and specifically on the role that the dithiol molecules play themselves. We propose that alkanedithiol molecules have already formed bridges between the gold electrodes before the atomic gold-gold junction is broken. This leads to stabilization of the single atomic gold junction, as observed experimentally. Our data can be understood within a simple spring model.Comment: 14 pages, 3 figures, 1 tabl

Shot noise suppression at room temperature in atomic-scale Au junctions

Shot noise encodes additional information not directly inferable from simple electronic transport measurements. Previous measurements in atomic-scale metal junctions at cryogenic temperatures have shown suppression of the shot noise at particular conductance values. This suppression demonstrates that transport in these structures proceeds via discrete quantum channels. Using a high frequency technique, we simultaneously acquire noise data and conductance histograms in Au junctions at room temperature and ambient conditions. We observe noise suppression at up to three conductance quanta, with possible indications of current-induced local heating and $1/f$ noise in the contact region at high biases. These measurements demonstrate the quantum character of transport at room temperature at the atomic scale. This technique provides an additional tool for studying dissipation and correlations in nanodevices.Comment: 15 pages, 4 figures + supporting information (6 pages, 6 figures

Heat dissipation in atomic-scale junctions

Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in novel functional nanodevices. Recent work has successfully probed electric and thermoelectric phenomena in atomic-scale junctions. However, heat dissipation and transport in atomic-scale devices remain poorly characterized due to experimental challenges. Here, using custom-fabricated scanning probes with integrated nanoscale thermocouples, we show that heat dissipation in the electrodes of molecular junctions, whose transmission characteristics are strongly dependent on energy, is asymmetric, i.e. unequal and dependent on both the bias polarity and the identity of majority charge carriers (electrons vs. holes). In contrast, atomic junctions whose transmission characteristics show weak energy dependence do not exhibit appreciable asymmetry. Our results unambiguously relate the electronic transmission characteristics of atomic-scale junctions to their heat dissipation properties establishing a framework for understanding heat dissipation in a range of mesoscopic systems where transport is elastic. We anticipate that the techniques established here will enable the study of Peltier effects at the atomic scale, a field that has been barely explored experimentally despite interesting theoretical predictions. Furthermore, the experimental advances described here are also expected to enable the study of heat transport in atomic and molecular junctions, which is an important and challenging scientific and technological goal that has remained elusive.Comment: supporting information available in the journal web site or upon reques

Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory

The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem applied to an electric-field-dependent energy functional. We report the expressions for the calculation of the non-linear optical susceptibilities, Raman scattering efficiencies and electrooptic coefficients. Different formulations of third-order energy derivatives are examined and their convergence with respect to the k-point sampling is discussed. We apply our method to a few simple cases and compare our results to those obtained with distinct techniques. Finally, we discuss the effect of a scissors correction on the EO coefficients and non-linear optical susceptibilities

Re-Focusing - Building a Future for Entrepreneurial Education & Learning

The field of entrepreneurship has struggled with fundamental questions concerning the subject’s nature and purpose. To whom and to what means are educational and training agendas ultimately directed? Such questions have become of central importance to policy makers, practitioners and academics alike. There are suggestions that university business schools should engage more critically with the lived experiences of practising entrepreneurs through alternative pedagogical approaches and methods, seeking to account for and highlighting the social, political and moral aspects of entrepreneurial practice. In the UK, where funding in higher education has become increasingly dependent on student fees, there are renewed pressures to educate students for entrepreneurial practice as opposed to educating them about the nature and effects of entrepreneurship. Government and EU policies are calling on business schools to develop and enhance entrepreneurial growth and skill sets, to make their education and training programmes more proactive in providing innovative educational practices which help and facilitate life experiences and experiential learning. This paper makes the case for critical frameworks to be applied so that complex social processes become a source of learning for educators and entrepreneurs and so that innovative pedagogical approaches can be developed in terms both of context (curriculum design) and process (delivery methods)

Digital twins: a survey on enabling technologies, challenges, trends and future prospects

Digital Twin (DT) is an emerging technology surrounded by many promises, and potentials to reshape the future of industries and society overall. A DT is a system-of-systems which goes far beyond the traditional computer-based simulations and analysis. It is a replication of all the elements, processes, dynamics, and firmware of a physical system into a digital counterpart. The two systems (physical and digital) exist side by side, sharing all the inputs and operations using real-time data communications and information transfer. With the incorporation of Internet of Things (IoT), Artificial Intelligence (AI), 3D models, next generation mobile communications (5G/6G), Augmented Reality (AR), Virtual Reality (VR), distributed computing, Transfer Learning (TL), and electronic sensors, the digital/virtual counterpart of the real-world system is able to provide seamless monitoring, analysis, evaluation and predictions. The DT offers a platform for the testing and analysing of complex systems, which would be impossible in traditional simulations and modular evaluations. However, the development of this technology faces many challenges including the complexities in effective communication and data accumulation, data unavailability to train Machine Learning (ML) models, lack of processing power to support high fidelity twins, the high need for interdisciplinary collaboration, and the absence of standardized development methodologies and validation measures. Being in the early stages of development, DTs lack sufficient documentation. In this context, this survey paper aims to cover the important aspects in realization of the technology. The key enabling technologies, challenges and prospects of DTs are highlighted. The paper provides a deep insight into the technology, lists design goals and objectives, highlights design challenges and limitations across industries, discusses research and commercial developments, provides its applications and use cases, offers case studies in industry, infrastructure and healthcare, lists main service providers and stakeholders, and covers developments to date, as well as viable research dimensions for future developments in DTs