Simple yet effective: historical proximity variables improve the species distribution models for invasive giant hogweed (Heracleum mantegazzianum s.l.) in Poland

Species distribution models are scarcely applicable to invasive species because of their breaking of the models’ assumptions. So far, few mechanistic, semi-mechanistic or statistical solutions like dispersal constraints or propagule limitation have been applied. We evaluated a novel quasi-semi-mechanistic approach for regional scale models, using historical proximity variables (HPV) representing a state of the population in a given moment in the past. Our aim was to test the effects of addition of HPV sets of different minimal recentness, information capacity and the total number of variables on the quality of the species distribution model for Heracleum mantegazzianum on 116000 km2 in Poland. As environmental predictors, we used fragments of 103 1×1 km, world- wide, free-access rasters from WorldGrids.org. Single and ensemble models were computed using BIOMOD2 package 3.1.47 working in R environment 3.1.0. The addition of HPV improved the quality of single and ensemble models from poor to good and excellent. The quality was the highest for the variants with HPVs based on the distance from the most recent past occurrences. It was mostly affected by the algorithm type, but all HPV traits (minimal recentness, information capacity, model type or the number of the time periods) were significantly important determinants. The addition of HPVs improved the quality of current projections, raising the occurrence probability in regions where the species had occurred before. We conclude that HPV addition enables semi-realistic estimation of the rate of spread and can be applied to the short-term forecasting of invasive or declining species, which also break equal-dispersal probability assumptions

Agent-based modeling: a systematic assessment of use cases and requirements for enhancing pharmaceutical research and development productivity.

A crisis continues to brew within the pharmaceutical research and development (R&D) enterprise: productivity continues declining as costs rise, despite ongoing, often dramatic scientific and technical advances. To reverse this trend, we offer various suggestions for both the expansion and broader adoption of modeling and simulation (M&S) methods. We suggest strategies and scenarios intended to enable new M&S use cases that directly engage R&D knowledge generation and build actionable mechanistic insight, thereby opening the door to enhanced productivity. What M&S requirements must be satisfied to access and open the door, and begin reversing the productivity decline? Can current methods and tools fulfill the requirements, or are new methods necessary? We draw on the relevant, recent literature to provide and explore answers. In so doing, we identify essential, key roles for agent-based and other methods. We assemble a list of requirements necessary for M&S to meet the diverse needs distilled from a collection of research, review, and opinion articles. We argue that to realize its full potential, M&S should be actualized within a larger information technology framework--a dynamic knowledge repository--wherein models of various types execute, evolve, and increase in accuracy over time. We offer some details of the issues that must be addressed for such a repository to accrue the capabilities needed to reverse the productivity decline

Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction

To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to investigate spatially-resolved electron transport through a nanojunction from first principles, at the example of a nitro-substituted oligo-(phenylene ethynylene) covalently bound to graphene nanoribbon leads. Recently, we demonstrated that the conductivity of this single-molecule-graphene-nanoribbon junction can be switched quantitatively and reversibly upon application of a static electric field in a top gate position, in the spirit of a traditional field effect transistor [J. Phys. Chem. C, 2016, 120, 28808-28819]. The propensity of the central oligomer unit to align with the external field was found to induce a damped rotational motion and to cause an interruption of the conjugated $\pi$-system, thereby drastically reducing the conductance through the nanojunction. In the current work, we use the driven Liouville-von-Neumann (DLvN) approach for time-dependent electronic transport calculations to simulate the electronic current dynamics under time-dependent potential biases for the two logical states of the nanojunction. Our quantum dynamical simulations rely on a novel localization procedure using an orthonormal set of molecular orbitals obtained from a standard density functional theory calculation to generate a localized representation for the different parts of the molecular junction. The transparent DLvN formalism allows us to directly access the density matrix and to reconstruct the time-dependent electronic current density, unraveling unique mechanistic details of the electron transport

Simulation of low rigidity part machining applied to thin-walled structures

The aim of this study is to evaluate the modelling of machining vibrations of thin-walled aluminium work- pieces at high productivity rate. The use of numerical simulation is generally aimed at giving optimal cutting conditions for the precision and the surface finish needed. The proposed modelling includes all the ingredients needed for real productive machining of thin-walled parts. It has been tested with a specially designed machining test with high cutting engagement and taking into account all the phenomena involved in the dynamics of cutting. The system has been modelled using several simulation techni- ques. On the one hand, the milling process was modelled using a dynamic mechanistic model, with time domain simulation. On the other hand, the dynamic parameters of the system were obtained step by step by finite element analysis; thus the variation due to metal removal and the cutting edge position has been accurately taken into account. The results of the simulations were compared to those of the experiments; the discussion is based on the analysis of the cutting forces, the amplitude and the frequency of the vibrations evaluating the presence of chatter. The specific difficulties to perfect simulation of thin-walled workpiece chatter have been finely analysed

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia. This perspective aims at encouraging the judicious use of first-principles kinetic models in industrial settings based on a critical discussion of present-day best practices, identifying existing gaps, and defining where further progress is needed

Eco-efficient process based on conventional machining as an alternative technology to chemical milling of aeronautical metal skin panels

El fresado químico es un proceso diseñado para la reducción de peso de pieles metálicas que, a pesar de los problemas medioambientales asociados, se utiliza en la industria aeronáutica desde los años 50. Entre sus ventajas figuran el cumplimiento de las estrictas tolerancias de diseño de piezas aeroespaciales y que pese a ser un proceso de mecanizado, no induce tensiones residuales. Sin embargo, el fresado químico es una tecnología contaminante y costosa que tiende a ser sustituida. Gracias a los avances realizados en el mecanizado, la tecnología de fresado convencional permite alcanzar las tolerancias requeridas siempre y cuando se consigan evitar las vibraciones y la flexión de la pieza, ambas relacionadas con los parámetros del proceso y con los sistemas de utillaje empleados. Esta tesis analiza las causas de la inestabilidad del corte y la deformación de las piezas a través de una revisión bibliográfica que cubre los modelos analíticos, las técnicas computacionales y las soluciones industriales en estudio actualmente. En ella, se aprecia cómo los modelos analíticos y las soluciones computacionales y de simulación se centran principalmente en la predicción off-line de vibraciones y de posibles flexiones de la pieza. Sin embargo, un enfoque más industrial ha llevado al diseño de sistemas de fijación, utillajes, amortiguadores basados en actuadores, sistemas de rigidez y controles adaptativos apoyados en simulaciones o en la selección estadística de parámetros. Además se han desarrollado distintas soluciones CAM basadas en la aplicación de gemelos virtuales. En la revisión bibliográfica se han encontrado pocos documentos relativos a pieles y suelos delgados por lo que se ha estudiado experimentalmente el efecto de los parámetros de corte en su mecanizado. Este conjunto de experimentos ha demostrado que, pese a usar un sistema que aseguraba la rigidez de la pieza, las pieles se comportaban de forma diferente a un sólido rígido en términos de fuerzas de mecanizado cuando se utilizaban velocidades de corte cercanas a la alta velocidad. También se ha verificado que todas las muestras mecanizadas entraban dentro de tolerancia en cuanto a la rugosidad de la pieza. Paralelamente, se ha comprobado que la correcta selección de parámetros de mecanizado puede reducir las fuerzas de corte y las tolerancias del proceso hasta un 20% y un 40%, respectivamente. Estos datos pueden tener aplicación industrial en la simplificación de los sistemas de amarre o en el incremento de la eficiencia del proceso. Este proceso también puede mejorarse incrementando la vida de la herramienta al utilizar fluidos de corte. Una correcta lubricación puede reducir la temperatura del proceso y las tensiones residuales inducidas a la pieza. Con este objetivo, se han desarrollado diferentes lubricantes, basados en el uso de líquidos iónicos (IL) y se han comparado con el comportamiento tribológico del par de contacto en seco y con una taladrina comercial. Los resultados obtenidos utilizando 1 wt% de los líquidos iónicos en un tribómetro tipo pin-on-disk demuestran que el IL no halogenado reduce significativamente el desgaste y la fricción entre el aluminio, material a mecanizar, y el carburo de tungsteno, material de la herramienta, eliminando casi toda la adhesión del aluminio sobre el pin, lo que puede incrementar considerablemente la vida de la herramienta.Chemical milling is a process designed to reduce the weight of metals skin panels. This process has been used since 1950s in the aerospace industry despite its environmental concern. Among its advantages, chemical milling does not induce residual stress and parts meet the required tolerances. However, this process is a pollutant and costly technology. Thanks to the last advances in conventional milling, machining processes can achieve similar quality results meanwhile vibration and part deflection are avoided. Both problems are usually related to the cutting parameters and the workholding. This thesis analyses the causes of the cutting instability and part deformation through a literature review that covers analytical models, computational techniques and industrial solutions. Analytics and computational solutions are mainly focused on chatter and deflection prediction and industrial approaches are focused on the design of workholdings, fixtures, damping actuators, stiffening devices, adaptive control systems based on simulations and the statistical parameters selection, and CAM solutions combined with the use of virtual twins applications. In this literature review, few research works about thin-plates and thin-floors is found so the effect of the cutting parameters is also studied experimentally. These experiments confirm that even using rigid workholdings, the behavior of the part is different to a rigid body at high speed machining. On the one hand, roughness values meet the required tolerances under every set of the tested parameters. On the other hand, a proper parameter selection reduces the cutting forces and process tolerances by up to 20% and 40%, respectively. This fact can be industrially used to simplify workholding and increase the machine efficiency. Another way to improve the process efficiency is to increase tool life by using cutting fluids. Their use can also decrease the temperature of the process and the induced stresses. For this purpose, different water-based lubricants containing three types of Ionic Liquids (IL) are compared to dry and commercial cutting fluid conditions by studying their tribological behavior. Pin on disk tests prove that just 1wt% of one of the halogen-free ILs significantly reduces wear and friction between both materials, aluminum and tungsten carbide. In fact, no wear scar is noticed on the ball when one of the ILs is used, which, therefore, could considerably increase tool life