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Methods to sequester and store atmospheric CO2 are critical to combat climate change. Alkaline-rich bioashes are potential carbon fixing materials. This work investigates potential co-benefits from mineralizing carbon in biomass ashes and partially replacing high embodied greenhouse gas (GHG) Portland cement (PC) in cement-based materials with these ashes. Specifically, rice hull ash (RHA), wheat straw ash (WSA), and sugarcane bagasse ash (SBA) were treated to mineralize carbon, and their experimental carbon content was compared to modeled potential carbonation. To understand changes in the cement-based storage materials, mortars made with CO2-treated WSA and RHA were experimentally compared to PC-only mortars and mortars made with ashes without prior CO2 treatment. Life cycle assessment methodology was applied to understand potential reductions in GHG emissions. The modeled carbonation was ∼18 g-CO2/kg-RHA and ∼180 g-CO2/kg-WSA. Ashes oxidized at 500 °C had the largest measured carbon content (5.4 g-carbon/kg-RHA and 35.3 g-carbon/kg-WSA). This carbon appeared to be predominantly residual from the biomass. Isothermal calorimetry showed RHA-PC pastes had similar heat of hydration to PC-pastes, while WSA-PC pastes exhibited an early (at ∼1.5 min) endothermic dip. Mortars with 5 % and 15 % RHA replacement had 1–12 % higher compressive strength at 28 days than PC-only mortars, and milled WSA mortars with 5 % replacement had 3 % higher strength. A loss in strength was noted for the milled 15 % WSA, the CO2-treated 5 %, and the 15 % WSA mortars. Modeled reductions in GHG emissions from CO2-treated ashes were, however, marginal (<1 %) relative to the untreated ashes. 

Abstract Predicting potential distributions of species in new areas is challenging. Physiological data can improve interpretation of predicted distributions and can be used in directed distribution models. Nonnative species provide useful case studies. Panther chameleons (Furcifer pardalis) are native to Madagascar and have established populations in Florida, USA, but standard correlative distribution modeling predicts no suitable habitat forF. pardalisthere. We evaluated commonly collected thermal traits– thermal performance, tolerance, and preference—ofF. pardalisand the acclimatization potential of these traits during exposure to naturally-occurring environmental conditions in North Central Florida. Though we observed temperature-dependent thermal performance, chameleons maintained similar thermal limits, performance, and preferences across seasons, despite long-term exposure to cool temperatures. Using the physiological data collected, we developed distribution models that varied in restriction: time-dependent exposure near and below critical thermal minima, predicted activity windows, and predicted performance thresholds. Our application of commonly collected physiological data improved interpretations on potential distributions ofF. pardalis, compared with correlative distribution modeling approaches that predicted no suitable area in Florida. These straightforward approaches can be applied to other species with existing physiological data or after brief experiments on a limited number of individuals, as demonstrated here. 

Stereospondyls underwent a global radiation in the Early Triassic, including an abundance of small-bodied taxa, which are otherwise rare throughout the Mesozoic. Lapillopsidae is one such clade and is presently known only from Australia and India. This clade’s phylogenetic position, initially interpreted as micropholid dissorophoids and later as early diverging stereospondyls, remains uncertain. Although the latter interpretation is now widely accepted, lapillopsids’ specific relationship to other Early Triassic clades remains unresolved; in particular, recent work suggested that Lapillopsidae nests within Lydekkerinidae. Here we describe Rhigerpeton isbelli, gen. et sp. nov., based on a partial skull from the lower Fremouw Formation of Antarctica that is diagnosed by a combination of features shared with at least some lapillopsids, such as a longitudinal ridge on the dorsal surface of the tabular, and features not found in lapillopsids but shared with some lydekkerinids, such as the retention of pterygoid denticles and a parachoanal tooth row (as in Lydekkerina, for example). A series of phylogenetic analyses confirm the lapillopsid affinities of R. isbelli but provide conflicting results regarding the polyphyly and/or paraphyly of Lydekkerinidae with respect to lapillopsids. The position of Lapillopsidae within Temnospondyli is highly sensitive to taxon sampling of other predominantly Early Triassic temnospondyls. The occurrence of a lapillopsid in Antarctica brings the documented temnospondyl diversity more in line with historically well-sampled portions of southern Pangea but robust biogeographic comparisons remain hindered by the inability to resolve many historic Antarctic temnospondyl records to the finer taxonomic scales needed for robust biostratigraphy 

Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we utilized a GPU-enhanced density functional tight binding (DFTB) approach on a massively parallelized cloud computing platform to efficiently calculate the thermodynamics and metadynamics of biochemical systems. To first validate our approach, we calculated the free-energy surfaces of alanine dipeptide and showed that our GPU-enhanced DFTB calculations qualitatively agree with computationally-intensive hybrid DFT benchmarks, whereas classical force fields give significant errors. Most importantly, we show that our GPU-accelerated DFTB calculations are significantly faster than previous approaches by up to two orders of magnitude. To further extend our GPU-enhanced DFTB approach, we also carried out a 10 ns metadynamics simulation of remdesivir, which is prohibitively out of reach for routine DFT-based metadynamics calculations. We find that the free-energy surfaces of remdesivir obtained from DFTB and classical force fields differ significantly, where the latter overestimates the internal energy contribution of high free-energy states. Taken together, our benchmark tests, analyses, and extensions to large biochemical systems highlight the use of GPU-enhanced DFTB simulations for efficiently predicting the free-energy surfaces/thermodynamics of large biochemical systems. 

Abstract Living amphibians (Lissamphibia) include frogs and salamanders (Batrachia) and the limbless worm-like caecilians (Gymnophiona). The estimated Palaeozoic era gymnophionan–batrachian molecular divergence 1 suggests a major gap in the record of crown lissamphibians prior to their earliest fossil occurrences in the Triassic period 2–6 . Recent studies find a monophyletic Batrachia within dissorophoid temnospondyls 7–10 , but the absence of pre-Jurassic period caecilian fossils 11,12 has made their relationships to batrachians and affinities to Palaeozoic tetrapods controversial 1,8,13,14 . Here we report the geologically oldest stem caecilian—a crown lissamphibian from the Late Triassic epoch of Arizona, USA—extending the caecilian record by around 35 million years. These fossils illuminate the tempo and mode of early caecilian morphological and functional evolution, demonstrating a delayed acquisition of musculoskeletal features associated with fossoriality in living caecilians, including the dual jaw closure mechanism 15,16 , reduced orbits 17 and the tentacular organ 18 . The provenance of these fossils suggests a Pangaean equatorial origin for caecilians, implying that living caecilian biogeography reflects conserved aspects of caecilian function and physiology 19 , in combination with vicariance patterns driven by plate tectonics 20 . These fossils reveal a combination of features that is unique to caecilians alongside features that are shared with batrachian and dissorophoid temnospondyls, providing new and compelling evidence supporting a single origin of living amphibians within dissorophoid temnospondyls.