| 1. |
- Galván, Ignacio Fdez., et al.
(författare)
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OpenMolcas : From Source Code to Insight
- 2019
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 15:11, s. 5925-5964
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Tidskriftsartikel (refereegranskat)abstract
- In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
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| 2. |
- Lindquist, T., et al.
(författare)
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A novel modular and dispatchable CSP Stirling system : Design, validation, and demonstration plans
- 2019
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Ingår i: AIP Conference Proceedings. - : American Institute of Physics (AIP).
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Konferensbidrag (refereegranskat)abstract
- This paper summarizes the preliminary results from the on-going development of a novel modular dispatchable solar power plant concept. The work encompasses techno-economic feasibility assessment, concept design, full scale sub-system tests and validation work, and ultimately plans for a fully integrated demonstration of the system. The proposed solar power plant concept consists of a heliostat field that powers a latent heat thermal energy storage (TES), fitted on a small tower. The solar receiver located underneath the TES tank, is an optical cavity with a small aperture that enables the concentrated sunlight to be emitted directly on the solar absorber surface while ensuring low convective and radiative losses. The stored thermal energy is provided to the engine, in proximity to the latent heat storage, with a pumped heat transfer fluid (HTF). The Stirling engine with a rated power of 13 kW has been modified and optimised for the operational conditions that the eutectic aluminum-silicon latent heat storage provides. For example, a new engine tubular gas heater has been developed for the HTF (i.e. sodium) and the expansion cylinder has been enlarged to improve both efficiency and power output as the temperature of the working gas is somewhat lower than in previous dish Stirling application. The choice of eutectic aluminum-silicon as TES media resulted from a thorough assessment of several phase change materials throughout the design phase of the project. Indeed, such a TES media selected would benefit from a suitable melting temperature of around 580°C, high energy density, high thermal conductivity, and low cost.
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| 3. |
- Wang, Hao, et al.
(författare)
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Variations among Viruses in Influent Water and Effluent Water at a Wastewater Plant over One Year as Assessed by Quantitative PCR and Metagenomics
- 2020
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Ingår i: Applied and environmental microbiology. - : American Society for Microbiology. - 0099-2240 .- 1098-5336. ; 86:24
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Tidskriftsartikel (refereegranskat)abstract
- Influent wastewater and effluent wastewater at the Rya treatment plant in Gothenburg, Sweden, were continuously monitored for enteric viruses by quantitative PCR (qPCR) during 1 year. Viruses in effluent wastewater were also identified by next-generation sequencing (NGS) in samples collected during spring, early summer, and winter. Samples of incoming wastewater were collected every second week. Seasonal variations in viral concentrations in incoming wastewater were found for noroviruses GII, sapovirus, rotavirus, parechovirus, and astrovirus. Norovirus GI and GIV and Aichi virus were present in various amounts during most weeks throughout the year, while hepatitis A virus, enterovirus, and adenovirus were identified less frequently. Fluctuations in viral concentrations in incoming wastewater were related to the number of diagnosed patients. The viruses were also detected in treated wastewater, however, with a 3- to 6-log(10) reduction in concentration. Seven different hepatitis E virus (HEV) strains were identified in the effluents. Five of these strains belonged to genotype 3 and have been isolated in Sweden from swine, wild boars, and humans and in drinking water. The other two strains were divergent and had not been identified previously. They were similar to strains infecting rats and humans. Surveillance of enteric viruses in wastewater is a tool for early detection and follow-up of gastroenteritis outbreaks in society and for the identification of new viruses that can cause infection in humans. IMPORTANCE Both influent wastewater and treated wastewater at a wastewater treatment plant (WWTP) contain a high variety of human viral pathogens with seasonal variability when followed for 1 year. The peak of the amount of 11 different viruses in the inlet wastewater preceded the peak of the number of diagnosed patients by 2 to 4 weeks. The treatment of wastewater reduced viral concentrations by 3 to 6 log(10). Despite the treatment of wastewater, up to 5 log(10), virus particles per liter were released from into the surrounding river. Hepatitis E virus (HEV) strains previously identified in drinking water and two new strains, similar to those infecting rats and humans, were identified in the treated wastewater released from the WWTP.
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| 4. |
- Ansari, Farhan, et al.
(författare)
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Interface tailoring through covalent hydroxyl-epoxy bonds improves hygromechanical stability in nanocellulose materials
- 2016
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Ingår i: Composites Science And Technology. - : Elsevier BV. - 0266-3538 .- 1879-1050. ; 134, s. 175-183
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Tidskriftsartikel (refereegranskat)abstract
- Wide-spread use of cellulose nanofibril (CNF) biocomposites and nanomaterials is limited by CNF moisture sensitivity due to surface hydration. We report on a versatile and scalable interface tailoring route for CNF to address this, based on technically important epoxide chemistry. Bulk impregnation of epoxide-amine containing liquids is used to show that CNF hydroxyls can react with epoxides at high rates and high degree of conversion to form covalent bonds. Reactions take place inside nanostructured CNF networks under benign conditions, and are verified by solid state NMR. Epoxide modified CNF nanopaper shows significantly improved mechanical properties under moist and wet conditions. High resolution microscopy is used in fractography studies to relate the property differences to structural change. The cellulose-epoxide interface tailoring concept is versatile in that the functionality of molecules with epoxide end-groups can be varied over a wide range. Furthermore, epoxide reactions with nanocellulose can be readily implemented for processing of moisture-stable, tailored interface biocomposites in the form of coatings, adhesives and molded composites.
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| 6. |
- Frasca, Serena, et al.
(författare)
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Toward biomass-based organic electronics: Continuous flow synthesis and electropolymerization of N-substituted polypyrroles
- 2023
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Ingår i: ACS Spring meeting 2023. - Indianapolis.
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Konferensbidrag (refereegranskat)abstract
- Pyrroles are important building blocks in many areas of chemistry, pharmaceuticals and materials. Pyrroles are currently fossil-based and transition to renewable alternatives demands new synthetic pathways. The use of biomass is a very attractive option for more sustainable solutions and several bulk and fine chemical are already produced from biomass. 2,5-Dimethoxytetrahydrofuran is an example of fine chemical derived from carbohydrate fraction of biomass. Here we report the synthesis of N-substituted pyrroles through a modified Clauson-Kass protocol starting from 2,5-dimethoxytetrahydrofuran. The proposed method allows to obtain pyrroles under mild reaction conditions and it can be performed catalyst-free. The protocol works both in continuous flow and under batch conditions.. A wide range of anilines and sulphonamides are transformed to corresponding N-substituted pyrroles in good to excellent yields. Conductive films are achieved through electropolymerization and they show distinct redox activity. Current efforts entail the application of the material in sensors or energy storage devices. The proposed method opens the pathway to sustainable biomass-based organic electronics.
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