Chemical Thermal Runaway Modeling of Lithium‐Ion Batteries for Prediction of Heat and Gas Generation

Along with the increased usage of lithium-ion batteries and their development in energy densities, safety issues arise that have to be investigated. The most serious battery safety event is called thermal runaway. Herein, a chemical thermal runaway model with ten decomposition reactions is developed. It is coupled with thermal simulations in order to predict temperature curves as well as amount and composition of released gases during thermal runaway. Simulations are validated by thermal abuse experiments in an autoclave. Detailed temperature measurements and gas analysis are included. Simulations and experimental results prove to be in good agreement. The model is further applied to investigate thermal runaway behavior of cells with different energy densities

Predicting the influence of a p2-symmetric substrate on molecular self-organization with an interaction-site model

An interaction-site model can a priori predict molecular selforganisation on a new substrate in Monte Carlo simulations. This is experimentally confirmed with scanning tunnelling microscopy on Fre´chet dendrons of a pentacontane template. Local and global ordering motifs, inclusion molecules and a rotated unit cell are correctly predicted

On the effect of gas generation on heat transfer during thermal runaway of pouch cells

Lithium-ion batteries produce a vast amount of gases during decomposition reactions and thermal runaway. While the amount and composition of these gases has been investigated in the past, little is known about their impact on thermal transport inside the battery cell. Especially for pouch cells, which do not have a rigid housing, this becomes even more important in multi-cell scenarios since thermal propagation is governed by heat transfer. In this work, a simulation framework is presented that enhances the chemical single cell model by accounting for these thermal transport changes in gas producing pouch cells. It is validated by performing two battery cell propagation experiments in an autoclave. Besides the temperature measurement, the propagation time between the cells and the gas composition are analyzed and compared between simulation and experiment. Further, it is investigated how the application of an external pressing force impacts the heat transfer and thus the propagation behavior. In the given setup, the propagation time decreased from 37.2 s to 16.8 s with increasing pressing force

Methods for generating year-round access to amphioxus in the laboratory.

Cephalochordates, commonly known as amphioxus, are key to understanding vertebrate origins. However, laboratory work suffers from limited access to adults and embryonic material. Here we report the design and experimental validation of an inland marine facility that allows establishing stable amphioxus colonies in the laboratory and obtaining embryos at any time of day and over almost the entire year, far exceeding natural conditions. This is achieved by mimicking the natural benthic environment, natural day- and moon- light, natural substrate and by providing a strictly controlled and seasonally fluctuating temperature regimen. Moreover, supplemented algae diets allow animals to refill their gonads in consecutive years. Spontaneous spawning, a major problem in previous setups, no longer occurs in our facility; instead, all breeding is induced and fertilization occurs fully in vitro. Our system makes amphioxus a standard laboratory animal model

Power to Fuels: Dynamic Modeling of a Slurry Bubble Column Reactor in Lab-Scale for Fischer Tropsch Synthesis under Variable Load of Synthesis Gas

This research developed a comprehensive computer model for a lab-scale Slurry Bubble Column Reactor (SBCR) (0.1 m Dt and 2.5 m height) for Fischer–Tropsch (FT) synthesis under flexible operation of synthesis gas load flow rates. The variable loads of synthesis gas are set at 3.5, 5, 7.5 m3/h based on laboratory adjustments at three different operating temperatures (483, 493 and 503 K). A set of Partial Differential Equations (PDEs) in the form of mass transfer and chemical reaction are successfully coupled to predict the behavior of all the FT components in two phases (gas and liquid) over the reactor bed. In the gas phase, a single-bubble-class-diameter (SBCD) is adopted and the reduction of superficial gas velocity through the reactor length is incorporated into the model by the overall mass balance. Anderson Schulz Flory distribution is employed for reaction kinetics. The modeling results are in good agreement with experimental data. The results of dynamic modeling show that the steady state condition is attained within 10 min from start-up. Furthermore, they show that step-wise syngas flow rate does not have a detrimental influence on FT product selectivity and the dynamic modeling of the slurry reactor responds quite well to the load change conditions

In Silico Assessment of Safety and Efficacy of Screw Placement for Pediatric Image-Guided Otologic Surgery.

Introduction: Current high-accuracy image-guided systems for otologic surgery use fiducial screws for patient-to-image registration. Thus far, these systems have only been used in adults, and the safety and efficacy of the fiducial screw placement has not yet been investigated in the pediatric population. Materials and Methods: In a retrospective study, CT image data of the temporal region from 11 subjects meeting inclusion criteria (8-48 months at the time of surgery) were selected, resulting in n = 20 sides. These datasets were investigated with respect to screw stability efficacy in terms of the cortical layer thickness, and safety in terms of the distance of potential fiducial screws to the dura mater or venous sinuses. All of these results are presented as distributions, thickness color maps, and with descriptive statistics. Seven regions within the temporal bone were analyzed individually. In addition, four fiducial screws per case with 4 mm thread-length were placed in an additively manufactured model according to the guidelines for robotic cochlear implantation surgery. For all these screws, the minimal distance to the dura mater or venous sinuses was measured, or if applicable how much they penetrated these structures. Results: The cortical layer has been found to be mostly between 0.7-3.3 mm thick (from the 5th to the 95th percentile), while even thinner areas exist. The distance from the surface of the temporal bone to the dura mater or the venous sinuses varied considerably between the subjects and ranged mostly from 1.1-9.3 mm (from the 5th to the 95th percentile). From all 80 placed fiducial screws of 4 mm thread length in the pediatric subject younger than two years old, 22 touched or penetrated either the dura or the sigmoid sinus. The best regions for fiducial placement would be the mastoid area and along the petrous pyramid in terms of safety. In terms of efficacy, the parietal followed by the petrous pyramid, and retrosigmoid regions are most suited. Conclusion: The current fiducial screws and the screw placement guidelines for adults are insufficiently safe or effective for pediatric patients

Cis- and trans-stilbene

Near-edge x-ray absorption fine structure spectra of the cis- and trans- isomers of stilbene in the gas phase reveal clear differences, which are analyzed by results from density-functional theory calculations using the transition potential approach. The differences between the two species also occur in stilbene adsorbed on Si(100), opening the way towards studying structural changes in molecules in different surface environments, and configurational switching in organic molecules on surfaces in particular