The Influence of an Adsorbate Layer on Adatom Diffusion and Island Nucleation: Fe on Si(111)-√3 x √3-Au

Using scanning tunneling microscopy, the influence of a thin Au layer on the diffusion of Fe adatoms and the subsequent island nucleation on a Si(111) surface is investigated. The adsorbate induces thestructure that increases the surface mobility of subsequently deposited Fe atoms, resulting in the formation well-defined nanoclusters. Surprisingly, the domain walls—inherent to the reconstruction—do not influence the surface diffusion, which demonstrates that the passivation is of much more importance for the self-assembly than the surface corrugation. Using the decoupling of the diffusion and nucleationonthe surface and the reactionwiththe surface and conventional nucleation theory, the activation energy for surface diffusionEd = 0.61 eV and the critical cluster sizei = 3 are determined, which reveal the microscopic details of the diffusion and nucleation processes

Managing Uncertainty in Environmentally Benign Design and Manufacture

NSF Grant # 0522116. Presented at the National Science Foundation Proposal. Courtesy: National Science FoundationWhen making design decisions in environmentally benign design and manufacture, the decision maker is often faced with extreme uncertainty. Due to a lack of understanding of the complex dynamics of environmental and societal systems, it is very difficult to judge the impact different design alternatives have on the environment, the economy and the society, especially in the distant future. In this paper, two formalisms are illustrated for making design decisions under extreme uncertainty. The formalisms are probability bounds analysis and info-gap decision theory. We introduce the basic concepts for both formalisms, discuss the advantages and limitations, and identify under which circumstances they are useful in the context of design decision making. One can think of both decision methods as having a built-in sensitivity analysis allowing the decision maker to judge whether a decision can be made confidently based on the current information, or whether additional information needs to be gathered.National Science Foundation (Grant #DMI-0522382

Enabling Multi-View Modeling With SysML Profiles and Model Transformations

Due to increases in system complexity, systems engineeringproblems often involve many domains, each with their own experts and tools.To help these experts with analysis and decision making, it is desirable topresent them with a view of the system that is tailored to their particular task. Inthis paper, a model integration framework, based on models based systemsengineering, is demonstrated to address issues associated with multi-viewmodeling. One important issue discussed in particular is the problem ofmaintaining consistency between the multiple models and views. The systemsmodeling language (OMG SysML™) is proposed as a general language torepresent the dependencies between the multiple views. Metamodels and graphtransformations are defined to map between the views and maintain consistencybetween them. The integration is achieved in a user-interactive and continuousmanner based on declarative transformation rules. The approach is illustratedby applying it to an example problem of an electrical CAD subsystem of amechatronic system

Intramolecular locking and coumarin insertion: a stepwise approach for TADF design

Three novel TADF (thermally activated delayed fluorescence) emitters based on the well-studied Qx-Ph-DMAC fluorophore are designed and synthesized. The photophysical properties of these materials are studied from a theoretical and experimental point of view, demonstrating the cumulative effects of multiple small modifications that combine to afford significantly improved TADF performance. First, an extra phenyl ring is added to the acceptor part of Qx-Ph-DMAC to increase the conjugation length, resulting in BQx-Ph-DMAC, which acts as an intermediate molecular structure. Next, an electron-deficient coumarin unit is incorporated to fortify the electron accepting ability, affording ChromPy-Ph-DMAC with red-shifted emission. Finally, the conjugated system is further enlarged by ‘locking’ the molecular structure, generating DBChromQx-DMAC with further red-shifted emission. The addition of the coumarin unit significantly impacts the charge-transfer excited state energy levels with little effect on the locally excited states, resulting in a decrease of the singlet–triplet energy gap. As a result, the two coumarin-based emitters show considerably improved TADF performance in 1 w/w% zeonex films when compared to the initial Qx-Ph-DMAC structure. ‘Locking’ the molecular structure further lowers the singlet–triplet energy gap, resulting in more efficient reverse intersystem crossing and increasing the contribution of TADF to the total emission

Size-dependent evolution of the atomic vibrational density of states and thermodynamic properties of isolated Fe nanoparticles

We have gained insight into the internal degree of atomic disorder in isolated size-selected Fe nanoparticles (NPs) (similar to 2-6 nm in size) supported on SiO2/Si(111) and Al2O3(0001) from precise measurements of the low-energy (low-E) part of the phonon density of states [PDOS, g(E)] via Fe-57 nuclear resonant inelastic x-ray scattering (NRIXS) combined with transmission electron microscopy (TEM) measurements. An intriguing size-dependent trendwas observed, namely, an increase of the low-E excess density of phonon states (as compared to the PDOS of bulk bcc Fe) with increasing NP size. This is unexpected, since usually the enhancement of the density of low-E phonon modes is attributed to low-coordinated atoms at the NP surface, whose relative content increases with decreasing NP size due to the increase in the surface-to-volume ratio. Our NPs are covered by a Ti-coating layer, which essentially restores the local neighborhood of surface Fe atoms towards bulk-like coordination, reducing the surface effect. Our data can be qualitatively explained by the existence of low-coordinated Fe atoms located at grain boundaries or other defects with structural disorder in the interior of the large NPs (similar to 3-6 nm), while our small NPs (similar to 2 nm) are single grain and, therefore, characterized by a higher degree of structural order. This conclusion is corroborated by the observation of Debye behavior at low energy [g(E) similar to E-n with n similar to 2] for the small NPs, but non-Debye behavior (with n similar to 1.4) for the large NPs. The PDOS was used to determine thermodynamic properties of the Fe NPs. Finally, our results demonstrate that, in combination with TEM, NRIXS is a suitable technique to investigate atomic disorder/defects in NPs. We anticipate that our findings are universal for similar NPs with bcc structure

An elitist quantum-inspired evolutionary algorithm for the flexible job-shop scheduling problem

The flexible job shop scheduling problem (FJSP) is vital to manufacturers especially in today’s constantly changing environment. It is a strongly NP-hard problem and therefore metaheuristics or heuristics are usually pursued to solve it. Most of the existing metaheuristics and heuristics, however, have low efficiency in convergence speed. To overcome this drawback, this paper develops an elitist quantum-inspired evolutionary algorithm. The algorithm aims to minimise the maximum completion time (makespan). It performs a global search with the quantum-inspired evolutionary algorithm and a local search with a method that is inspired by the motion mechanism of the electrons around an atomic nucleus. Three novel algorithms are proposed and their effect on the whole search is discussed. The elitist strategy is adopted to prevent the optimal solution from being destroyed during the evolutionary process. The results show that the proposed algorithm outperforms the best-known algorithms for FJSPs on most of the FJSP benchmarks

Design mining interacting wind turbines

© 2016 by the Massachusetts Institute of Technology. An initial study has recently been presented of surrogate-assisted evolutionary algorithms used to design vertical-axis wind turbines wherein candidate prototypes are evaluated under fan-generated wind conditions after being physically instantiated by a 3D printer. Unlike other approaches, such as computational fluid dynamics simulations, no mathematical formulations were used and no model assumptions weremade. This paper extends that work by exploring alternative surrogate modelling and evolutionary techniques. The accuracy of various modelling algorithms used to estimate the fitness of evaluated individuals from the initial experiments is compared. The effect of temporally windowing surrogate model training samples is explored. A surrogateassisted approach based on an enhanced local search is introduced; and alternative coevolution collaboration schemes are examined

Understanding the Role of Hyponitrite in Nitric Oxide Reduction

Herein, we review the preparation and coordination chemistry of cis and trans isomers of hyponitrite, [N2O2](2-). Hyponitrite is known to bind to metals via a variety of bonding modes. In fact, at least eight different bonding modes have been observed, which is remarkable for such a simple ligand. More importantly, it is apparent that the cis isomer of hyponitrite is more reactive than the trans isomer because the barrier of N2O elimination from cis-hyponitrite is lower than that of trans-hyponitrite. This observation may have important mechanistic implications for both heterogeneous NOx reduction catalysts and NO reductase. However, our understanding of the hyponitrite ligand has been limited by the lack of a general route to this fragment, and most instances of its formation have been serendipitous

Efficient representation and reduction of extreme uncertainty in environmentally benign design and manufacture

Issued as final reportNational Science Foundation (U.S.