energy Probiotic Energy Bar Lola Snacks to Expand Nationwide By www.preparedfoods.com Published On :: Wed, 30 Nov 2022 06:00:00 -0500 LOLA Snack's current success is an endorsement as an emerging leader in the bar space, with products available nationwide in more than 3,000 doors across the natural and conventional grocery channels. Full Article
energy G FUEL Energy + Protein Formula By www.preparedfoods.com Published On :: Wed, 29 May 2024 06:00:00 -0400 The new formula has mass appeal for consumers looking to kick-start their morning, power through an afternoon slump, get ready to exercise and fuel late-night contests. Full Article
energy 5-hour ENERGY Enhanced Flavors, Updated Design By www.preparedfoods.com Published On :: Wed, 12 Jun 2024 08:00:00 -0400 The refresh features a bold redesign of their 16oz beverage, enhancements to classic fan favorite flavors and an introduction of two new flavors to the lineup. Full Article
energy 5-hour ENERGY Energizing BBQ Sauce By www.preparedfoods.com Published On :: Fri, 12 Jul 2024 05:00:00 -0400 The new 5-hour ENERGY® Inspired Energizing BBQ Sauce, provides pros and newbies alike a shot to take grilling season to the next level. The new sauce contains a sweet and tangy Peach Mango flavor along with a caffeinated kick. Full Article
energy Following the Fast-Paced Energy and Sports Performance Market By www.preparedfoods.com Published On :: Tue, 13 Aug 2024 09:30:00 -0400 North America was the second top region for energy drinks launches during a recent one-year period, with Europe as the leading region. Approximately one-fifth of global energy drink launches are released in North America. However, price differences between North America and other regions lead to a larger and dominant North American share for energy drinks sales value. Full Article
energy Clean Simple Eats Ready-to-Drink Clear Protein + Energy By www.preparedfoods.com Published On :: Mon, 19 Aug 2024 09:30:00 -0400 Aware that consumers prioritize clean, accessible and convenient ways to up protein intake and energy, Clean Simple Eats has crafted the a solution. Designed for those who value transparency in their nutrition choices, these beverages offer a refreshing approach to fitness fuel. Full Article
energy BENEO: More Fiber, Less Energy By www.preparedfoods.com Published On :: Thu, 17 Nov 2022 13:45:00 -0500 The company is increasing global capacity for its prebiotic chicory root fibers by 30%, with a 90 million Euro investment ($88.9 million USD) in its production plant in Pemuco, Chile. Simultaneously, officials expect plant processing and technology improvements will help the Pemuco operation reduce energy consumption by 35%. Full Article
energy JoyShot Energy Shots By www.preparedfoods.com Published On :: Wed, 16 Aug 2023 06:00:00 -0400 JoyShot aims to deliver big energy in small, all-natural packages–offering ready-to-drink, 2oz beverage shots containing powerful vitamins and adaptogenic extracts that provide long-lasting energy to those on the go. Full Article
energy GURU Organic Energy Peach Mango Punch By www.preparedfoods.com Published On :: Wed, 31 Jan 2024 06:00:00 -0500 GURU’s new Peach Mango Punch is made with a blend of natural ingredients that help increase focus and brain performance. Full Article
energy Odyssey 222 Energy Beverages By www.preparedfoods.com Published On :: Wed, 31 Jan 2024 07:00:00 -0500 Odyssey introduced its latest innovation, the 222 line, featuring 222mg of caffeine paired with Odyssey’s proprietary blend of mood and energy boosting Lion’s Mane and Cordyceps. Full Article
energy HTeaO Tea-Based Energy Shots By www.preparedfoods.com Published On :: Wed, 01 May 2024 06:00:00 -0400 The new energy shots are available now at all HTeaO locations and customers can enjoy them straight or use them as a "tea topper" for an extra kick of energy. Full Article
energy Black Rifle Energy Beverages By www.preparedfoods.com Published On :: Sun, 25 Aug 2024 08:00:00 -0400 Powered by BRCC’s proprietary Black Rifle Energy™ Blend, these drinks are crafted with naturally sourced caffeine that delivers a punch in attention-grabbing packaging. Full Article
energy Clean Energy Clean Label Smoothies By www.preparedfoods.com Published On :: Tue, 14 Sep 2021 12:30:00 -0400 Clean Energy, a clean label, plant-based sports nutrition company, launched its on-the-go smoothie packets containing only organic fruits and vegetables, as its first product. Full Article
energy G FUEL Energy Protein Puffs Snack Line with White Cheddar Flavor By www.preparedfoods.com Published On :: Wed, 13 Sep 2023 07:30:00 -0400 G FUEL Protein Puffs are performance-based corn snacks that boasts 17g of protein per 1oz bag. Full Article
energy ZenEvo Driving Energy Dark Chocolate Berry By www.preparedfoods.com Published On :: Wed, 11 Oct 2023 06:00:00 -0400 Each square of Driving Energy Dark Chocolate is infused with 150mg of caffeine, equivalent to 1.5 cups of coffee, along with the potent adaptogens. Full Article
energy New Sports & Energy Foods for the New Year By www.preparedfoods.com Published On :: Wed, 31 Jan 2024 05:15:00 -0500 "Our new chewable line represents our commitment to staying at the forefront of the industry and aligning with the desires of today's fitness enthusiasts and athletes," said Jad Khairallah, Universal’s senior vice president of marketing. “We understand that convenience, speed, and customization are essential to their success, and our delicious chewable energy and recovery offerings embody these principles." Full Article
energy Rebellious Infusions Pure Energy Infusions By www.preparedfoods.com Published On :: Wed, 28 Apr 2021 13:15:00 -0400 Rebellious Infusions launched Pure Energy Infusions, a premium range that maintains a high antioxidant level of 100mg as well as 100mg of caffeine per serving. Powered to increase a sense of alertness and enhance focus without the energy crash often synonymous with caffeinated beverages, the company launched three new flavors: Marvelous (Mango), Tenacious (Tangerine), and Courageous (Cherry). Full Article
energy ZOA Energy Drink By www.preparedfoods.com Published On :: Wed, 05 May 2021 05:30:00 -0400 A multi-faceted team of fitness, health and beverage industry changemakers, Dwayne Johnson, Dany Garcia, Dave Rienzi and John Shulman, announced the launch of ZOA™, a new healthy energy drink set to make waves in the category. Full Article
energy King Kongin Energy Drinks By www.preparedfoods.com Published On :: Sun, 18 Aug 2024 09:00:00 -0400 Available in four flavors — Sparkling Blue Raspberry, Sparkling Peach Mango, Sparkling Watermelon Strawberry and Sparkling Candy — the King Kongin lineup has zero sugar, calories and carbs, containing premium natural ingredients with no artificial colors, and is kosher certified and non-GMO. Full Article
energy MegaFood 3-in-1 Iron Energy Gummies By www.preparedfoods.com Published On :: Wed, 13 Mar 2024 05:15:00 -0400 While the Blood Builder iron supplements were developed for people with iron deficiency, MegaFood Iron Energy Gummies offers a lower potency formula with a moderate 4mg of iron per serving to support the whole family's energy needs. Full Article
energy Bloom Nutrition’s Bloom Sparkling Energy Drinks By www.preparedfoods.com Published On :: Thu, 15 Aug 2024 18:00:00 -0400 Formulated with healthy ingredients, including 180mg of natural caffeine from coffee bean extract, prebiotic fiber and functional ingredients, like lychee extract, apple cider vinegar, l-theanine and B vitamins, each can of Bloom Sparkling Energy delivers on taste and clean energy, with just 10 calories and zero grams of sugar. Full Article
energy Keurig Dr Pepper to Acquire GHOST Energy Drink Business By www.preparedfoods.com Published On :: Thu, 24 Oct 2024 12:30:00 -0400 GHOST's net sales have more than quadrupled over the past three years, and GHOST Energy is one of the fastest-growing brands in the energy category, characterized by its unique identity, distinctive flavors and packaging, and strong consumer appeal. Full Article
energy GURU Organic Energy Zero Sugar Line By www.preparedfoods.com Published On :: Fri, 27 Sep 2024 07:00:00 -0400 “GURU Zero Wild Berry has already proven to be a huge success from the start, with our unique organic, zero-sugar formula, metabolism-boosting properties and unparalleled taste,” said Luc Martin-Privat, PharmD, GURU's brewmaster and vice president of R&D and innovation. Full Article
energy Compact Freezer for Energy Efficiency By www.foodengineeringmag.com Published On :: Tue, 01 Oct 2024 10:43:28 -0400 The ADVANTEC Narrow brings all of the capacity and functionality benefits of the original ADVANTEC Impingement Freeze, but with innovations aimed at reducing its footprint and alleviating the pressures of high cryogenic gas prices on companies. Full Article
energy METTLER TOLEDO Introduces X52 Dual Energy X-Ray Inspection System By www.foodengineeringmag.com Published On :: Thu, 10 Oct 2024 10:23:00 -0400 Designed to meet the demands of challenging applications in packaged products, the X52’s proprietary software seamlessly transitions between single energy, dual energy or both modes. Full Article
energy Bioenergy Life Science Unveils Innovations at IFT By www.foodengineeringmag.com Published On :: Fri, 30 Jun 2023 12:30:00 -0400 The company will display its branded ingredients at the show. Full Article
energy Raise Cold-chain Temps From 0°F To 5°F, Save Energy and Slash Carbon Emissions By www.foodengineeringmag.com Published On :: Tue, 14 May 2024 05:02:14 -0400 What’s not to like about improving sustainability and protecting the environment while saving energy and money—and best of all, no equipment or software expenditures are necessary. Full Article
energy Keurig Dr Pepper to Acquire Energy Drink Business GHOST By www.foodengineeringmag.com Published On :: Thu, 24 Oct 2024 08:55:01 -0400 KDP will initially purchase a 60% stake in GHOST, which will be followed by the acquisition of the remaining 40% stake in 2028. Full Article
energy States Should Spur Use of “Direct Pay” Tax Credits to Advance Clean Energy in Low-Income Communities By ifp.nyu.edu Published On :: Fri, 01 Nov 2024 15:32:47 +0000 The post States Should Spur Use of “Direct Pay” Tax Credits to Advance Clean Energy in Low-Income Communities was curated by information for practice. Full Article Grey Literature
energy The week in energy: Regulations’ unintended consequences By www.ft.com Published On :: Mon, 21 May 2018 11:03 -0500 Asst. Prof. Koichiro Ito finds fuel economy standards push manufacturers to make bigger cars Full Article
energy Will Trump’s election slow the shift to clean energy? Two policy experts weigh in By www.mprnews.org Published On :: Wed, 13 Nov 2024 10:00:00 +0000 Rolf Nordstrom, president and CEO of the nonpartisan nonprofit Great Plains Institute, and Gregg Mast, executive director of Clean Energy Economy Minnesota, weigh in on what the election results will mean for the energy transition already underway. Full Article
energy What's Next for Renewable Energy Projects in N.H.? By www.nhpr.org Published On :: Wed, 07 Aug 2019 19:34:24 +0000 The recent defeat of Northern Pass was a major setback for the import of large-scale hydropower into the region. Meanwhile, efforts to build more solar and wind power are still underway… and some towns and cities have set their own renewable goals. We'll look at the reliability of these technologies… and talk about their role in the future of our region’s power grid. Full Article
energy N.H.'s Clean Energy Sector Hopes For Post-Covid Stimulus Support To Restore Jobs, Lower Emissions By www.nhpr.org Published On :: Tue, 11 Aug 2020 16:12:53 +0000 COVID-19 has been hard on just about every industry in New Hampshire, and renewable energy is no exception. People worried about money are putting off investing in solar panels, and health concerns have made home energy efficiency visits more complicated. But scientists say investments like these can lower energy costs, and remain a critical way to combat the other big crisis we’re facing – climate change. As part of NHPR’s new climate change reporting project, By Degrees , NHPR’s Annie Ropeik has been trying to find out what might be ahead for the renewable energy industry in the state. Morning Edition Host Rick Ganley spoke with her about what’s next. Full Article
energy Russia wonders how the West may to switch to green energy if it needs black coal By english.pravda.ru Published On :: Fri, 22 Oct 2021 21:20:00 +0300 The upcoming UN conference on climate change in Glasgow was supposed to show the world the triumph of the United States and the European Union as trendsetters for everything "green". Unfortunately for them, Europe faced an unprecedented energy crisis, which called into question not only the competence of officials from Brussels, but also the feasibility of the strategy to switch to green energy as soon as possible. Russia, which did not want to dive into the whirlpool of decarbonization, found itself in a more advantageous position. Nevertheless, Moscow has something to show in Glasgow on the climate agenda. China, the United States and India altogether account for more CO2 emissions than all other countries combined. Russia accounts for less than five percent, but the anger of Western politicians and journalists, who propagate environmental slogans, is directed primarily at Russia. Such a biased attitude towards Russia is based on the laws of hybrid war: dirty propaganda should keep citizens in good shape, while raising the degree of hatred. EU demonises Russia and wants more Russian gas When European politicians accuse Russia of the gas crisis, their accusations fit into the anti-Russian agenda just as perfectly. Gazprom strictly fulfills all of its contracts, but this argumentation falls on deaf ears in the EU. For example, EU chief diplomat Josep Borrell saw "deep geopolitical roots" in the rise in energy prices. The head of the European Commission, Ursula von der Leyen, reproached the Russian gas monopoly for "not responding to higher demand" in Europe. Her compatriot from the Green party, claiming the portfolio of the Minister of Foreign Affairs of the Federal Republic of Germany, Annalena Baerbock, stated that Russia was "playing poker" in matters of gas supplies. She has an ironclad argument: after all, European gas storage facilities are comparatively empty. Full Article Science
energy Energy (In)-Security: The Implications of the Middle East Crisis By english.pravda.ru Published On :: Tue, 27 Aug 2024 18:13:00 +0300 The recent flare-up of conflict in the Middle East, particularly triggered by the assassination of Hamas leader Ismail Haniyeh in Iran by a suspected Israeli airstrike, represents not only a humanitarian and political crisis but also a looming energy crisis ahead. As tensions between Israel, backed by the United States, and Iran, along with its allies like Hezbollah and other Middle Eastern states, intensify, the risks to energy resources and supply routes, both on land and at sea, are becoming increasingly evident. The region's significant oil and gas reserves, crucial to global markets, are now under threat, and any disruption of these supplies could have far-reaching consequences for energy security worldwide. The assassination of Haniyeh, a central figure in Hamas, has ignited a dangerous new phase in the already volatile Middle East. Iran, a key supporter of Hamas and Hezbollah, has found itself at the heart of a growing coalition of Middle Eastern countries rallying against Israel. This development risks drawing the entire region into a broader confrontation, with profound implications not just for regional stability but also for global energy markets. Full Article Opinion
energy Can Your Ceiling Fan Direction Impact Energy Costs? By home.howstuffworks.com Published On :: Fri, 26 Jan 2024 17:40:56 -0500 You probably don't need to change your ceiling fan direction if you only use it to cool the room, but you can switch the direction for a wintertime hack. Full Article
energy What is geothermal energy? - British Geological Survey By news.google.com Published On :: Wed, 23 Sep 2020 15:00:11 GMT What is geothermal energy? British Geological Survey Full Article
energy New report assesses deep geothermal energy in the UK - British Geological Survey By news.google.com Published On :: Mon, 17 Jul 2023 07:00:00 GMT New report assesses deep geothermal energy in the UK British Geological Survey Full Article
energy BGS launches digital version of UK legacy geothermal catalogue - ThinkGeoEnergy - Geothermal Energy News By news.google.com Published On :: Thu, 25 Apr 2024 07:00:00 GMT BGS launches digital version of UK legacy geothermal catalogue ThinkGeoEnergy - Geothermal Energy News Full Article
energy BGS breaks ground on geothermal heating system in Keyworth HQ, UK - ThinkGeoEnergy - Geothermal Energy News By news.google.com Published On :: Tue, 05 Mar 2024 08:00:00 GMT BGS breaks ground on geothermal heating system in Keyworth HQ, UK ThinkGeoEnergy - Geothermal Energy News Full Article
energy 2024 Mine Water Energy Symposium - British Geological Survey By news.google.com Published On :: Mon, 08 Apr 2024 13:14:44 GMT 2024 Mine Water Energy Symposium British Geological Survey Full Article
energy Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test By journals.iucr.org Published On :: 2024-10-15 The seventh blind test of crystal structure prediction (CSP) methods substantially increased the level of complexity of the target compounds relative to the previous tests organized by the Cambridge Crystallographic Data Centre. In this work, the performance of density-functional methods is assessed using numerical atomic orbitals and the exchange-hole dipole moment dispersion correction (XDM) for the energy-ranking phase of the seventh blind test. Overall, excellent performance was seen for the two rigid molecules (XXVII, XXVIII) and for the organic salt (XXXIII). However, for the agrochemical (XXXI) and pharmaceutical (XXXII) targets, the experimental polymorphs were ranked fairly high in energy amongst the provided candidate structures and inclusion of thermal free-energy corrections from the lattice vibrations was found to be essential for compound XXXI. Based on these results, it is proposed that the importance of vibrational free-energy corrections increases with the number of rotatable bonds. Full Article text
energy Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles By journals.iucr.org Published On :: 2024-10-15 A novel approach to computationally enhance the sampling of molecular crystal structures is proposed and tested. This method is based on the use of extended variables coupled to a Monte Carlo based crystal polymorph generator. Inspired by the established technique of quasi-random sampling of polymorphs using the rigid molecule constraint, this approach represents molecular clusters as extended variables within a thermal reservoir. Polymorph unit-cell variables are generated using pseudo-random sampling. Within this framework, a harmonic coupling between the extended variables and polymorph configurations is established. The extended variables remain fixed during the inner loop dedicated to polymorph sampling, enforcing a stepwise propagation of the extended variables to maintain system exploration. The final processing step results in a polymorph energy landscape, where the raw structures sampled to create the extended variable trajectory are re-optimized without the thermal coupling term. The foundational principles of this approach are described and its effectiveness using both a Metropolis Monte Carlo type algorithm and modifications that incorporate replica exchange is demonstrated. A comparison is provided with pseudo-random sampling of polymorphs for the molecule coumarin. The choice to test a design of this algorithm as relevant for enhanced sampling of crystal structures was due to the obvious relation between molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Additionally, it is shown that the trajectories of extended variables can be harnessed to extract fluctuation properties that can lead to valuable insights. A novel thermodynamic variable is introduced: the free energy difference between ensembles of Z' = 1 and Z' = 2 crystal polymorphs. Full Article text
energy High accuracy, high resolution measurements of fluorescence in manganese using extended-range high-energy-resolution fluorescence detection By journals.iucr.org Published On :: We explain analysis of RIXS, HERFD and XR-HERFD data to discover new physical processes in manganese and manganese-containing materials, by applying our new technique XR-HERFD, developed from high resolution RIXS and HERFD. Full Article text
energy Treatment of multiple-beam X-ray diffraction in energy-dependent measurements By journals.iucr.org Published On :: 2024-01-01 During X-ray diffraction experiments on single crystals, the diffracted beam intensities may be affected by multiple-beam X-ray diffraction (MBD). This effect is particularly frequent at higher X-ray energies and for larger unit cells. The appearance of this so-called Renninger effect often impairs the interpretation of diffracted intensities. This applies in particular to energy spectra analysed in resonant experiments, since during scans of the incident photon energy these conditions are necessarily met for specific X-ray energies. This effect can be addressed by carefully avoiding multiple-beam reflection conditions at a given X-ray energy and a given position in reciprocal space. However, areas which are (nearly) free of MBD are not always available. This article presents a universal concept of data acquisition and post-processing for resonant X-ray diffraction experiments. Our concept facilitates the reliable determination of kinematic (MBD-free) resonant diffraction intensities even at relatively high energies which, in turn, enables the study of higher absorption edges. This way, the applicability of resonant diffraction, e.g. to reveal the local atomic and electronic structure or chemical environment, is extended for a vast majority of crystalline materials. The potential of this approach compared with conventional data reduction is demonstrated by the measurements of the Ta L3 edge of well studied lithium tantalate LiTaO3. Full Article text
energy Scattered high-energy synchrotron radiation at the KARA visible-light diagnostic beamline By journals.iucr.org Published On :: 2024-03-26 To characterize an electron beam, visible synchrotron light is often used and dedicated beamlines at synchrotron sources are becoming a more common feature as instruments and methods for the diagnostics are, along with the accelerators, further developed. At KARA (Karlsruhe Research Accelerator), such a beamline exists and is based on a typical infrared/visible-light configuration. From experience at such beamlines no significant radiation was expected (dose rates larger than 0.5 µSv h−1). This was found not to be the case and a higher dose was measured which fortunately could be shielded to an acceptable level with 0.3 mm of aluminium foil or 2.0 mm of Pyrex glass. The presence of this radiation led to further investigation by both experiment and calculation. A custom setup using a silicon drift detector for energy-dispersive spectroscopy (Ketek GmbH) and attenuation experiments showed the radiation to be predominantly copper K-shell fluorescence and is confirmed by calculation. The measurement of secondary radiation from scattering of synchrotron and other radiation, and its calculation, is important for radiation protection, and, although a lot of experience exists and methods for radiation protection are well established, changes in machine, beamlines and experiments mean a constant appraisal is needed. Full Article text
energy A closer look at high-energy X-ray-induced bubble formation during soft tissue imaging By journals.iucr.org Published On :: 2024-04-26 Improving the scalability of tissue imaging throughput with bright, coherent X-rays requires identifying and mitigating artifacts resulting from the interactions between X-rays and matter. At synchrotron sources, long-term imaging of soft tissues in solution can result in gas bubble formation or cavitation, which dramatically compromises image quality and integrity of the samples. By combining in-line phase-contrast imaging with gas chromatography in real time, we were able to track the onset and evolution of high-energy X-ray-induced gas bubbles in ethanol-embedded soft tissue samples for tens of minutes (two to three times the typical scan times). We demonstrate quantitatively that vacuum degassing of the sample during preparation can significantly delay bubble formation, offering up to a twofold improvement in dose tolerance, depending on the tissue type. However, once nucleated, bubble growth is faster in degassed than undegassed samples, indicating their distinct metastable states at bubble onset. Gas chromatography analysis shows increased solvent vaporization concurrent with bubble formation, yet the quantities of dissolved gasses remain unchanged. By coupling features extracted from the radiographs with computational analysis of bubble characteristics, we uncover dose-controlled kinetics and nucleation site-specific growth. These hallmark signatures provide quantitative constraints on the driving mechanisms of bubble formation and growth. Overall, the observations highlight bubble formation as a critical yet often overlooked hurdle in upscaling X-ray imaging for biological tissues and soft materials and we offer an empirical foundation for their understanding and imaging protocol optimization. More importantly, our approaches establish a top-down scheme to decipher the complex, multiscale radiation–matter interactions in these applications. Full Article text
energy Diamond sensors for hard X-ray energy and position resolving measurements at the European XFEL By journals.iucr.org Published On :: 2024-07-30 The diagnostics of X-ray beam properties has a critical importance at the European X-ray Free-Electron Laser facility. Besides existing diagnostic components, utilization of a diamond sensor was proposed to achieve radiation-hard, non-invasive beam position and pulse energy measurements for hard X-rays. In particular, with very hard X-rays, diamond-based sensors become a useful complement to gas-based devices which lose sensitivity due to significantly reduced gas cross-sections. The measurements presented in this work were performed with diamond sensors consisting of an electronic-grade single-crystal chemical-vapor-deposition diamond with position-sensitive resistive electrodes in a duo-lateral configuration. The results show that the diamond sensor delivers pulse-resolved X-ray beam position data at 2.25 MHz with an uncertainty of less than 1% of the beam size. To our knowledge this is the first demonstration of pulse-resolved position measurements at the MHz rate using a transmissive diamond sensor at a free-electron laser facility. It can therefore be a valuable tool for X-ray free-electron lasers, especially for high-repetition-rate machines, enabling applications such as beam-based alignment and intra-pulse-train position feedback. Full Article text
energy Linking solid-state phenomena via energy differences in `archetype crystal structures' By journals.iucr.org Published On :: 2024-04-16 Categorization underlies understanding. Conceptualizing solid-state structures of organic molecules with `archetype crystal structures' bridges established categories of disorder, polymorphism and solid solutions and is herein extended to special position and high-Z' structures. The concept was developed in the context of disorder modelling [Dittrich, B. (2021). IUCrJ, 8, 305–318] and relies on adding quantum chemical energy differences between disorder components to other criteria as an explanation as to why disorder – and disappearing disorder – occurs in an average structure. Part of the concept is that disorder, as probed by diffraction, affects entire molecules, rather than just the parts of a molecule with differing conformations, and the finding that an R·T energy difference between disorder archetypes is usually not exceeded. An illustrative example combining disorder and special positions is the crystal structure of oestradiol hemihydrate analysed here, where its space-group/subgroup relationship is required to explain its disorder of hydrogen-bonded hydrogen atoms. In addition, we show how high-Z' structures can also be analysed energetically and understood via archetypes: high-Z' structures occur when an energy gain from combining different rather than overall alike conformations in a crystal significantly exceeds R·T, and this finding is discussed in the context of earlier explanations in the literature. Twinning is not related to archetype structures since it involves macroscopic domains of the same crystal structure. Archetype crystal structures are distinguished from crystal structure prediction trial structures in that an experimental reference structure is required for them. Categorization into archetype structures also has practical relevance, leading to a new practice of disorder modelling in experimental least-squares refinement alluded to in the above-mentioned publication. Full Article text
energy Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one By journals.iucr.org Published On :: 2023-11-21 In the title molecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H⋯O, N—H⋯N and C—H⋯O hydrogen-bonding and slipped π–π stacking interactions, leading to narrow channels extending parallel to the c axis. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (36.2%), H⋯C/C⋯H (20.9%), H⋯O/O⋯H (17.8%) and H⋯N/N⋯H (12.2%) interactions, showing that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions. The molecular structure optimized by density functional theory (DFT) calculations at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The HOMO–LUMO behaviour was also elucidated to determine the energy gap. Full Article text