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In this paper, ordered TiO 2 nanotubes were grown on a Ti substrate via electrochemical anodization and subsequently annealed at 450 °C for 4 h under various atmospheres to create different point defects. Oxygen-deficient environments such as Ar and N 2 were used to develop oxygen vacancies, while a water vapor (WV) atmosphere was used to generate titanium vacancies. Computational models by density functional theory predicted that the presence of oxygen vacancies would cause electronic conductivity to increase, while the presence of Ti vacancies could lead to decreased conductivity. The predictions were confirmed by two-point electrical conductivity measurements and Mott–Schottky analysis. Raman spectroscopy was also conducted to confirm the presence of defects. The annealed samples were then evaluated as anodes in lithium-ion batteries. The oxygen-deficient samples had an improvement in capacity by 10% and 25% for Ar- and N 2 -treated samples, respectively, while the WV-treated sample displayed a capacity increase of 24% compared to the stoichiometric control sample (annealed in O 2 ). Electrochemical impedance spectroscopy studies revealed that the WV-treated sample's increased capacity was a consequence of its higher Li diffusivity. The results suggest that balanced electrical and ionic conductivity in nanostructured metal oxide anodes can be tuned through defect generation using heat treatments in various atmospheres for improved electrochemical properties. 

The predictive capabilities of computational materials science today derive from overlapping advances in simulation tools, modeling techniques, and best practices. We outline this ecosystem of molecular simulations by explaining how important contributions in each of these areas have fed into each other. The combined output of these tools, techniques, and practices is the ability for researchers to advance understanding by efficiently combining simple models with powerful software. As specific examples, we show how the prediction of organic photovoltaic morphologies have improved by orders of magnitude over the last decade, and how the processing of reacting epoxy thermosets can now be investigated with million-particle models. We discuss these two materials systems and the training of materials simulators through the lens of cognitive load theory. For students, the broad view of ecosystem components should facilitate understanding how the key parts relate to each other first, followed by targeted exploration. In this way, the paper is organized in loose analogy to a coarse-grained model: The main components provide basic framing and accelerated sampling from which deeper research is better contextualized. For mentors, this paper is organized to provide a snapshot in time of the current simulation ecosystem and an on-ramp for simulation experts into the literature on pedagogical practice. 

Abstract. Accurate assessment of anthropogenic carbon dioxide(CO2) emissions and their redistribution among the atmosphere,ocean, and terrestrial biosphere – the “global carbon budget” – isimportant to better understand the global carbon cycle, support thedevelopment of climate policies, and project future climate change. Here wedescribe data sets and methodology to quantify the five major components ofthe global carbon budget and their uncertainties. Fossil CO2emissions (EFF) are based on energy statistics and cementproduction data, while emissions from land use and land-use change (ELUC),mainly deforestation, are based on land use and land-use change data andbookkeeping models. Atmospheric CO2 concentration is measureddirectly and its growth rate (GATM) is computed from the annualchanges in concentration. The ocean CO2 sink (SOCEAN)and terrestrial CO2 sink (SLAND) are estimated withglobal process models constrained by observations. The resulting carbonbudget imbalance (BIM), the difference between the estimatedtotal emissions and the estimated changes in the atmosphere, ocean, andterrestrial biosphere, is a measure of imperfect data and understanding ofthe contemporary carbon cycle. All uncertainties are reported as ±1σ. For the last decade available (2008–2017), EFF was9.4±0.5 GtC yr−1, ELUC 1.5±0.7 GtC yr−1, GATM 4.7±0.02 GtC yr−1,SOCEAN 2.4±0.5 GtC yr−1, and SLAND 3.2±0.8 GtC yr−1, with a budget imbalance BIM of0.5 GtC yr−1 indicating overestimated emissions and/or underestimatedsinks. For the year 2017 alone, the growth in EFF was about 1.6 %and emissions increased to 9.9±0.5 GtC yr−1. Also for 2017,ELUC was 1.4±0.7 GtC yr−1, GATM was 4.6±0.2 GtC yr−1, SOCEAN was 2.5±0.5 GtC yr−1, and SLAND was 3.8±0.8 GtC yr−1,with a BIM of 0.3 GtC. The global atmosphericCO2 concentration reached 405.0±0.1 ppm averaged over 2017.For 2018, preliminary data for the first 6–9 months indicate a renewedgrowth in EFF of +2.7 % (range of 1.8 % to 3.7 %) basedon national emission projections for China, the US, the EU, and India andprojections of gross domestic product corrected for recent changes in thecarbon intensity of the economy for the rest of the world. The analysispresented here shows that the mean and trend in the five components of theglobal carbon budget are consistently estimated over the period of 1959–2017,but discrepancies of up to 1 GtC yr−1 persist for the representationof semi-decadal variability in CO2 fluxes. A detailed comparisonamong individual estimates and the introduction of a broad range ofobservations show (1) no consensus in the mean and trend in land-use changeemissions, (2) a persistent low agreement among the different methods onthe magnitude of the land CO2 flux in the northern extra-tropics,and (3) an apparent underestimation of the CO2 variability by oceanmodels, originating outside the tropics. This living data update documentschanges in the methods and data sets used in this new global carbon budgetand the progress in understanding the global carbon cycle compared withprevious publications of this data set (Le Quéré et al., 2018, 2016,2015a, b, 2014, 2013). All results presented here can be downloaded fromhttps://doi.org/10.18160/GCP-2018.