Ab initio structure prediction methods for battery materials a review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries

Portable electronic devices, electric vehicles and stationary energy storage applications, which encourage carbon-neutral energy alternatives, are driving demand for batteries that have concurrently higher energy densities, faster charging rates, safer operation and lower prices. These demands can no longer be met by incrementally improving existing technologies but require the discovery of new materials with exceptional properties. Experimental materials discovery is both expensive and time consuming: before the efficacy of a new battery material can be assessed, its synthesis and stability must be well-understood. Computational materials modelling can expedite this process by predicting novel materials, both in stand-alone theoretical calculations and in tandem with experiments. In this review, we describe a materials discovery framework based on density functional theory (DFT) to predict the properties of electrode and solid-electrolyte materials and validate these predictions experimentally. First, we discuss crystal structure prediction using the Ab initio random structure searching (AIRSS) method. Next, we describe how DFT results allow us to predict which phases form during electrode cycling, as well as the electrode voltage profile and maximum theoretical capacity. We go on to explain how DFT can be used to simulate experimentally measurable properties such as nuclear magnetic resonance (NMR) spectra and ionic conductivities. We illustrate the described workflow with multiple experimentally validated examples: materials for lithium-ion and sodium-ion anodes and lithium-ion solid electrolytes. These examples highlight the power of combining computation with experiment to advance battery materials research.(1) Gates Cambridge Trust, University of Cambridge, UK (2) EPSRC Centre for Doctoral Training in Computational Methods for Materials Science, UK, Grant No. EP/L015552/1. (3) Winton Programme for the Physics of Sustainability, University of Cambridge, UK (4) Sims Fund, University of Cambridge, UK (5) EPSRC Grant No. EP/P003532/1 (6) EPSRC Collaborative Computational Projects on the Electronic Structure of Condensed Matter (CCP9), Grant No. EP/M022595/1, and NMR crystallography, Grant No. EP/M022501/1 (7) Computing resources on the Tier 1 resource ARCHER were provided through the UKCP EPSRC High-End computational consortium (EP/P022561/1) and on the Tier 2 resources HPC Midlands+ (EP/P020232/1) and CSD3 (EP/P020259/1)

Ion source and LEBT of KAHVELab proton beamline

The KAHVE Laboratory, at Bo\u{g}azi\c{c}i University, Istanbul, Turkey is home to an educational proton linac project. The proton beam will originate from a 20 keV H+ source and will be delivered to a two module Radio Frequency Quadrupole (RFQ) operating at 800 MHz via a low energy beam transport (LEBT) line. Currently, the design phase being over, commissioning and stability tests are ongoing for the proton beamline which is already produced and installed except the RFQ which is being manufactured. This work summarizes the design, production and test phases of the ion source and LEBT line components

Recent Advances in Health Biotechnology During Pandemic

The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which emerged in 2019, cut the epoch that will make profound fluctuates in the history of the world in social, economic, and scientific fields. Urgent needs in public health have brought with them innovative approaches, including diagnosis, prevention, and treatment. To exceed the coronavirus disease 2019 (COVID-19) pandemic, various scientific authorities in the world have procreated advances in real time polymerase chain reaction (RT-PCR) based diagnostic tests, rapid diagnostic kits, the development of vaccines for immunization, and the purposing pharmaceuticals for treatment. Diagnosis, treatment, and immunization approaches put for- ward by scientific communities are cross-fed from the accrued knowledge of multidisciplinary sciences in health biotechnology. So much so that the pandemic, urgently prioritized in the world, is not only viral infections but also has been the pulsion in the development of novel approaches in many fields such as diagnosis, treatment, translational medicine, virology, mi- crobiology, immunology, functional nano- and bio-materials, bioinformatics, molecular biol- ogy, genetics, tissue engineering, biomedical devices, and artificial intelligence technologies. In this review, the effects of the COVID-19 pandemic on the development of various scientific areas of health biotechnology are discussed

Crowdfunding in the Cultural Industries

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Topiramate-Induced Modulation of Hepatic Molecular Mechanisms: An Aspect for Its Anti-Insulin Resistant Effect

Topiramate is an antiepileptic drug known to ameliorate insulin resistance besides reducing body weight. Albeit liver plays a fundamental role in regulation of overall insulin resistance, yet the effect of topiramate on this organ is controversial and is not fully investigated. The current work aimed to study the potential hepatic molecular mechanistic cassette of the anti-insulin resistance effect of topiramate. To this end, male Wistar rats were fed high fat/high fructose diet (HFFD) for 10 weeks to induce obese, insulin resistant, hyperglycemic animals, but with no overt diabetes. Two HFFD-groups received oral topiramate, 40 or 100 mg/kg, for two weeks. Topiramate, on the hepatic molecular level, has opposed the high fat/high fructose diet effect, where it significantly increased adiponectin receptors, GLUT2, and tyrosine kinase activity, while decreased insulin receptor isoforms. Besides, it improved the altered glucose homeostasis and lipid profile, lowered the ALT level, caused subtle, yet significant decrease in TNF-α, and boosted adiponectin in a dose dependent manner. Moreover, topiramate decreased liver weight/, visceral fat weight/, and epididymal fat weight/body weight ratios. The study proved that insulin-resistance has an effect on hepatic molecular level and that the topiramate-mediated insulin sensitivity is ensued partly by modulation of hepatic insulin receptor isoforms, activation of tyrosine kinase, induction of GLUT2 and elevation of adiponectin receptors, as well as their ligand, adiponectin, besides its known improving effect on glucose tolerance and lipid homeostasis

Data Descriptor : A European Multi Lake Survey dataset of environmental variables, phytoplankton pigments and cyanotoxins

Under ongoing climate change and increasing anthropogenic activity, which continuously challenge ecosystem resilience, an in-depth understanding of ecological processes is urgently needed. Lakes, as providers of numerous ecosystem services, face multiple stressors that threaten their functioning. Harmful cyanobacterial blooms are a persistent problem resulting from nutrient pollution and climate-change induced stressors, like poor transparency, increased water temperature and enhanced stratification. Consistency in data collection and analysis methods is necessary to achieve fully comparable datasets and for statistical validity, avoiding issues linked to disparate data sources. The European Multi Lake Survey (EMLS) in summer 2015 was an initiative among scientists from 27 countries to collect and analyse lake physical, chemical and biological variables in a fully standardized manner. This database includes in-situ lake variables along with nutrient, pigment and cyanotoxin data of 369 lakes in Europe, which were centrally analysed in dedicated laboratories. Publishing the EMLS methods and dataset might inspire similar initiatives to study across large geographic areas that will contribute to better understanding lake responses in a changing environment.Peer reviewe

Phytochemicals Perturb Membranes and Promiscuously Alter Protein Function

A wide variety of phytochemicals are consumed for their perceived health benefits. Many of these phytochemicals have been found to alter numerous cell functions, but the mechanisms underlying their biological activity tend to be poorly understood. Phenolic phytochemicals are particularly promiscuous modifiers of membrane protein function, suggesting that some of their actions may be due to a common, membrane bilayer-mediated mechanism. To test whether bilayer perturbation may underlie this diversity of actions, we examined five bioactive phenols reported to have medicinal value: capsaicin from chili peppers, curcumin from turmeric, EGCG from green tea, genistein from soybeans, and resveratrol from grapes. We find that each of these widely consumed phytochemicals alters lipid bilayer properties and the function of diverse membrane proteins. Molecular dynamics simulations show that these phytochemicals modify bilayer properties by localizing to the bilayer/solution interface. Bilayer-modifying propensity was verified using a gramicidin-based assay, and indiscriminate modulation of membrane protein function was demonstrated using four proteins: membrane-anchored metalloproteases, mechanosensitive ion channels, and voltage-dependent potassium and sodium channels. Each protein exhibited similar responses to multiple phytochemicals, consistent with a common, bilayer-mediated mechanism. Our results suggest that many effects of amphiphilic phytochemicals are due to cell membrane perturbations, rather than specific protein binding