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The strength of hydrated cement and its cohesive properties are determined to a great extent by the structure of the calcium silicate hydrate phases. There is a description of investigations into the crystallization of calcium silicate hydrate (tobermorite) in the presence of various amino acids that lead to significant changes in the elementary cells.

This work addresses the issue of finding an optimal flight zone for a side-by-side tracking and following Unmanned Aerial Vehicle(UAV) adhering to space-restricting factors brought upon by a dynamic Vector Field Extraction (VFE) algorithm. The VFE algorithm demands a relatively perpendicular field of view of the UAV to the tracked vehicle, thereby enforcing the space-restricting factors which are distance, angle and altitude. The objective of the UAV is to perform side-by-side tracking and following of a lightweight ground vehicle while acquiring high quality video of tufts attached to the side of the tracked vehicle. The recorded video is supplied to the VFE algorithm that produces the positions and deformations of the tufts over time as they interact with the surrounding air, resulting in an airflow model of the tracked vehicle. The present limitations of wind tunnel tests and computational fluid dynamics simulation suggest the use of a UAV for real world evaluation of the aerodynamic properties of the vehicle’s exterior. The novelty of the proposed approach is alluded to defining the specific flight zone restricting factors while adhering to the VFE algorithm, where as a result we were capable of formalizing a locally-static and a globally-dynamic geofence attached to the tracked vehicle and enclosing the UAV.

Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.

Atomistic biomolecular simulations predominantly utilize additive force fields (FF), where the electrostatic potential is modeled by fixed point charges. Among other consequences, the lack of polarizability in these models undermines the balance of hydrophilic/hydrophobic non-bonded interactions. Simulations of water/alkane systems using the TIP3P water model and CHARMM36 parameters reveal a 1 kcal/mol over-estimate of the experimental transfer free energy of water to hexadecane; more recent optimized water models (SPC/E, TIP4P/2005, TIP4P-Ew, TIP3P-FB, TIP4P-FB, OPC, TIP4P-D) overestimate this transfer free energy by approximately 2 kcal/mol. In contrast, the polarizable SWM4-NDP and SWM6 water models reproduce experimental values to within statistical error. As an alternative to explicitly modeling polarizability, this paper develops an efficient automated workflow to optimize pair-specific Lennard-Jones parameters within an additive FF. Water/hexadecane is used as a prototype and the free energy of water transfer to hexadecane as a target. The optimized model yields quantitative agreement with the experimental transfer free energy and improves the water/hexadecane interfacial tension by 6%. Simulations of five different lipid bilayers show a strong increase of water permeabilities compared to the unmodified CHARMM36 lipid FF which consistently improves match with experiment: the order-of-magnitude underestimate for monounsaturated bilayers is rectified and the factor of 2.8 - 4 underestimate for saturated bilayers is turned into a factor of 1.5 - 3 overestimate. While agreement with experiment is decreased for the diffusion constant of water in hexadecane, alkane transfer free energies, and the bilayers' area per lipid, the method provides a permeant-specific route to achieve a wide range of heterogeneous observables via rapidly optimized pairwise parameters.

An der Hochschule Bonn‐Rhein‐Sieg setzten sich Chemiestudenten freiwillig parallel zum eigentlichen Fachstudium und fachübergreifend mit dem Begriff Nachhaltigkeit auseinander. Die Lehrveranstaltungen zeigen ihnen die gesellschaftlichen Bezüge naturwissenschaftlicher Inhalte und bringen sie dazu, ihr Selbstverständnis als Chemiker zu überdenken.

The paper is about finding the global optimum for a wheel loader work cycle in a gravel application. This includes simulating the gravel and extracting the trajectories for the main actuators; propulsion, lift and tilt, during the work cycle. The optimal control method is dynamic programming and the optimum is calculated with regard to fuel efficiency [ton/l] but can be weighted towards productivity [ton/h].

The lattice Boltzmann method is a modern approach to simulate fluid flow. In its original formulation, it is restricted to regular grids, second-order discretizations, and a unity CFL number. This paper describes our new off-lattice Boltzmann solver NATriuM, an extensible and parallel C++ code to perform lattice Boltzmann simulations on irregular grids. NATriuM also allows high-order spatial discretizations and non-unity CFL numbers to be used. We demonstrate how these features can efficiently decrease the number of grid points required in a simulation and thus reduce the computational time, compared to the standard lattice Boltzmann method. We detail the implementation of a recently proposed semi-Lagrangian lattice Boltzmann method and prove its efficiency in comparisons to other state-of-the-art off-lattice Boltzmann schemes.

Design and Analysis of an OFDM-Based Orthogonal Chaotic Vector Shift Keying Communication System
(2018)

We propose a new non-coherent multicarrier spread-spectrum system that combines orthogonal chaotic vector shift keying (OCVSK) and orthogonal frequency-division multiplexing (OFDM). The system enhances OCVSK by sending multiple groups of information sequences with the same orthogonal chaotic vector reference sequences over the selected subcarriers. Each group carries M information bits and is separated from other groups by orthogonal chaotic reference signals. We derive the information rate enhancement (IRE) and the energy saving enhancement (ESE) factors as well as the bit error rate theory of OFDM-OCVSK under additive white Gaussian noise and multipath Rayleigh fading channels and compare the results with conventional OCVSK systems. For large group numbers, the results show that the IRE and ESE factors approachM×100% andM/(M+1)×100%, respectively, and thus outperform OCVSK systems. The complexity analysis of the proposed scheme as compared with OFDM-DCSK shows a significant reduction in the number of complex multiplications required.

Design optimization techniques are often used at the beginning of the design process to explore the space of possible designs. In these domains illumination algorithms, such as MAP-Elites, are promising alternatives to classic optimization algorithms because they produce diverse, high-quality solutions in a single run, instead of only a single near-optimal solution. Unfortunately, these algorithms currently require a large number of function evaluations, limiting their applicability. In this article we introduce a new illumination algorithm, Surrogate-Assisted Illumination (SAIL), that leverages surrogate modeling techniques to create a map of the design space according to user-defined features while minimizing the number of fitness evaluations. On a two-dimensional airfoil optimization problem SAIL produces hundreds of diverse but high-performing designs with several orders of magnitude fewer evaluations than MAP-Elites or CMA-ES. We demonstrate that SAIL is also capable of producing maps of high-performing designs in realistic three-dimensional aerodynamic tasks with an accurate flow simulation. Data-efficient design exploration with SAIL can help designers understand what is possible, beyond what is optimal, by considering more than pure objective-based optimization.

Aufgrund der weltweiten Bemühungen, den CO2- und Schadstoffausstoß zu reduzieren, sind die Automobilhersteller veranlasst, die Entwicklung effizienter Fahrzeuge verstärkt voranzutreiben. Die gestiegenen Wirkungsgradanforderungen leistungsübertragender Komponenten ermöglichen es gerade Zulieferern von Antriebsstrangkomponenten und -systemen wie GKN, sich durch wirkungsgradoptimierte Antriebstechnik besser auf dem Markt zu positionieren.

On the basis of the worldwide efforts to reduce CO2 and pollutant emissions, automobile manufacturers are being induced to pursue the development of more efficient vehicles with greater vigour. It is precisely the increased requirements for high-efficiency power transmission components that will allow suppliers of drivetrain components and systems as GKN to achieve a better position on the market by offering a drive technology with optimized efficiency levels.

Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies
(2018)

Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995)] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012)], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.