Performing laboratory experiments can be an expensive business. In some cases a computer simulation can help to predict possible outcomes and identify which are the most crucial experiments to perform. These simulations, however, are not simply an alternative. If well-constructed, they can give details about difficult to observe processes and uncover new knowledge that couldn’t be gained at the lab bench. Here we have several recently published papers that include some well-crafted in silico experiments.

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Quantum Thermodynamics in Strong Coupling: Heat Transport and Refrigeration

Gil Katz and Ronnie Kosloff

The performance characteristics of a heat rectifier and a heat pump are studied in a non-Markovian framework. The device is constructed from a molecule connected to a hot and cold reservoir. The heat baths are modelled using the stochastic surrogate Hamiltonian method. The molecule is modelled by an asymmetric double-well potential. Each well is semi-locally connected to a heat bath composed of spins. The dynamics are driven by a combined system–bath Hamiltonian. The temperature of the baths is regulated by a secondary spin bath composed of identical spins in thermal equilibrium. A random swap operation exchange spins between the primary and secondary baths. The combined system is studied in various system–bath coupling strengths. In all cases, the average heat current always flows from the hot towards the cold bath in accordance with the second law of thermodynamics. The asymmetry of the double well generates a rectifying effect, meaning that when the left and right baths are exchanged the heat current follows the hot-to-cold direction. The heat current is larger when the high frequency is coupled to the hot bath. Adding an external driving field can reverse the transport direction. Such a refrigeration effect is modelled by a periodic driving field in resonance with the frequency difference of the two potential wells. A minimal driving amplitude is required to overcome the heat leak effect. In the strong driving regime the cooling power is non-monotonic with the system–bath coupling.

Improving Kinematic Accuracy of Soft Wearable Data Gloves by Optimizing Sensor Locations

Dong Hyun Kim,  Sang Wook Lee, and Hyung-Soon Park

Bending sensors enable compact, wearable designs when used for measuring hand configurations in data gloves. While existing data gloves can accurately measure angular displacement of the finger and distal thumb joints, accurate measurement of thumb carpometacarpal (CMC) joint movements remains challenging due to crosstalk between the multi-sensor outputs required to measure the degrees of freedom (DOF). To properly measure CMC-joint configurations, sensor locations that minimize sensor crosstalk must be identified. This paper presents a novel approach to identifying optimal sensor locations. Three-dimensional hand surface data from ten subjects was collected in multiple thumb postures with varied CMC-joint flexion and abduction angles. For each posture, scanned CMC-joint contours were used to estimate CMC-joint flexion and abduction angles by varying the positions and orientations of two bending sensors. Optimal sensor locations were estimated by the least squares method, which minimized the difference between the true CMC-joint angles and the joint angle estimates. Finally, the resultant optimal sensor locations were experimentally validated. Placing sensors at the optimal locations, CMC-joint angle measurement accuracies improved (flexion, 2.8° ± 1.9°; abduction, 1.9° ± 1.2°). The proposed method for improving the accuracy of the sensing system can be extended to other types of soft wearable measurement devices.

Dual-Section DFB-QCLs for Multi-Species Trace Gas Analysis

Martin J. Süess,  P. Morten Hundt,  Béla Tuzson,  Sabine Riedi, Johanna M. Wolf,  Romain Peretti, Mattias Beck,  Herbert Looser, Lukas Emmenegger, and Jérôme Faist

We report on the dynamic behavior of dual-wavelength distributed feedback (DFB) quantum cascade lasers (QCLs) in continuous wave and intermittent continuous wave operation. We investigate inherent etaloning effects based on spectrally resolved light-current-voltage (LIV) characterization and perform time-resolved spectral analysis of thermal chirping during long (>5 µs) current pulses. The theoretical aspects of the observed behavior are discussed using a combination of finite element method simulations and transfer matrix method calculations of dual-section DFB structures. Based on these results, we demonstrate how the internal etaloning can be minimized using anti-reflective (AR) coatings. Finally, the potential and benefits of these devices for high precision trace gas analysis are demonstrated using a laser absorption spectroscopic setup. Thereby, the atmospherically highly relevant compounds CO₂ (including its major isotopologues), CO and N₂O are simultaneously determined with a precision of 0.16 ppm, 0.22 ppb and 0.26 ppb, respectively, using a 1-s integration time and an optical path-length of 36 m. This creates exciting new opportunities in the development of compact, multi-species trace gas analyzers.

Formation of Bragg Band Gaps in Anisotropic Phononic Crystals Analyzed With the Empty Lattice Model

Yan-Feng Wang,  Alexei A. Maznev, and Vincent Laude

Bragg band gaps of phononic crystals generally, but not always, open at Brillouin zone boundaries. The commonly accepted explanation stems from the empty lattice model: assuming a small material contrast between the constituents of the unit cell, avoided crossings in the phononic band structure appear at frequencies and wavenumbers corresponding to band intersections; for scalar waves the lowest intersections coincide with boundaries of the first Brillouin zone. However, if a phononic crystal contains elastically anisotropic materials, its overall symmetry is not dictated solely by the lattice symmetry. We construct an empty lattice model for phononic crystals made of isotropic and anisotropic materials, based on their slowness curves. We find that, in the anisotropic case, avoided crossings generally do not appear at the boundaries of traditionally defined Brillouin zones. Furthermore, the Bragg “planes” which give rise to phononic band gaps, are generally not flat planes but curved surfaces. The same is found to be the case for avoided crossings between shear (transverse) and longitudinal bands in the isotropic case.

Building Point Detection from Vehicle-Borne LiDAR Data Based on Voxel Group and Horizontal Hollow Analysis

Yu Wang,  Liang Cheng, Yanming Chen,  Yang Wu, and Manchun Li

Information extraction and three-dimensional (3D) reconstruction of buildings using the vehicle-borne laser scanning (VLS) system is significant for many applications. Extracting LiDAR points, from VLS, belonging to various types of building in large-scale complex urban environments still retains some problems. In this paper, a new technical framework for automatic and efficient building point extraction is proposed, including three main steps: (1) voxel group-based shape recognition; (2) category-oriented merging; and (3) building point identification by horizontal hollow ratio analysis. This article proposes a concept of “voxel group” based on the voxelization of VLS points: each voxel group is composed of several voxels that belong to one single real-world object. Then the shapes of point clouds in each voxel group are recognized and this shape information is utilized to merge voxel group. This article puts forward a characteristic nature of vehicle-borne LiDAR building points, called “horizontal hollow ratio”, for efficient extraction. Experiments are analyzed from two aspects: (1) building-based evaluation for overall experimental area; and (2) point-based evaluation for individual building using the completeness and correctness. The experimental results indicate that the proposed framework is effective for the extraction of LiDAR points belonging to various types of buildings in large-scale complex urban environments.