Alexandra Simperler - Academia.edu (original) (raw)

Papers by Alexandra Simperler

Cornell University - arXiv, Jun 8, 2015

The aim of this study was to investigate if participants of Software Carpentry (SC) get more done... more The aim of this study was to investigate if participants of Software Carpentry (SC) get more done in less time. We asked 32 questions to assess 24 former participants to analyse if SC gave them the computing skills to accomplish this. Our research shows that time was already saved during the workshop as it could shorten the learning process of new skills. A majority of participants were able to use these new skills straight away and thus could speed up their day to day work.

Digital transformation is seen as one of the key enablers in materials and manufacturing for futu... more Digital transformation is seen as one of the key enablers in materials and manufacturing for future competitiveness. Data and Models are key elements of digital transformation. However, there is a need increase the European manufacturing and process industries capacity to utilise models and extract knowledge from data. In order to achieve that, current barriers and obstacles need to be overcome. These include domain boundaries for data and models, for example that data in existing databases don't lend themselves to complex queries from materials science domain experts. Data are in siloes and there is a lack of semantic annotation and even a lack of awareness and organisation of semantics that already exists. Data integration and semantics are seen as key. However, to embark on Digital Transformation of Materials R&D one immediately gets confronted with the task of changing the culture of Materials R&D. This ch...

The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a... more The EMMC Translators Guide provides a vision for industrial users (Clients) how to benefit from a systematic materials modelling translation process, that covers translating an industrial need/challenge into a solution by means of materials modelling and simulation tools. The experts that are performing this process of providing a Translation service are called Translators in Materials Modelling. They often act as a team and propose an assistance and consulting for companies. Translator(s) can be either academics, software owners, independent consultants, modellers or code developers with the relevant expertise, and even be employees of the Client company. The EMMC Translation concept for materials modelling was collaboratively developed by engaged European Stakeholders from industry and academia in a bottom-up approach facilitated by the European Union and the EMMC within the EMMC-CSA project. The aim of the Translators Guide is providing Translators with an (orientation) basis whi...

This satellite meeting of the EuroNanoForum2021 was organised by the European Materials Modelling... more This satellite meeting of the EuroNanoForum2021 was organised by the European Materials Modelling Council (EMMC ASBL) and the European Materials Characterisation Council (EMCC). European industrial manufacturing requires the developments of novel, and integrated, characterisation methodologies and computational modelling, especially for establishing the process-microstructure-property correlations in advanced materials in a reproducible and efficient way, allowing design of new and sustainable materials and processes, and rapid upscaling. The ultimate goal is to increase the efficiency and effectiveness of materials and product development by reducing costs and time for product design and time-to-market which will enable the transition to a decarbonised economy Such developments must be based on knowledge transfer facilitated by data documentation standards and the exploitation of open repositories for data exchange that would be accepted as trusted, efficient and reliable for Europ...

EMMC organised a Stakeholder Session "Data for Materials and Manufacturing" at EU Indus... more EMMC organised a Stakeholder Session "Data for Materials and Manufacturing" at EU Industry Days 2019 in Brussels. The main question to answer was, how to increase European capacity to extract knowledge from materials and manufacturing data? A huge wealth of data remains untapped within silos, unused for impacting on innovation in materials and manufacturing. A strategic approach to digitalisation is required involving stakeholders from materials, manufacturing and digital technologies: an alliance pursuing the goal of a common semantic basis ensuring access to and interoperability of data. The major outcomes of the Session were: 1. There is a large need for an integrated knowledge framework to generate value from data (ontology) 2. The need for an ecosystem to share data was ubiquitous. The audience is convinced that exchange and collaboration have to be based on a common ontology. 3. Non-technical issues such as trust, sec...

This workshop brought established businesses, start-ups and current EU projects together, and ena... more This workshop brought established businesses, start-ups and current EU projects together, and enabled discussions about the opportunities and challenges of digital marketplace business in the materials science space. Both the established and emerging marketplaces had in common that their main asset was to take barriers away, so that … Suppliers can find Buyers everywhere in the world Knowledge is made accessible to everyone who requires it Non-experts become enabled to do things that were traditionally only accessible to the experts The established marketplaces, Materials Square, OneAngstrom, IdeXlab and Matmatch do provide sophisticated infrastructure to enable this in a safe and stable environment. They offer simple payment options (often similar to plans provided by mobile phone providers) and give a transparent overview on service included. Support is provided to help suppliers to provide their products (APIs, etc.) and buyers are aided with how to operate the platforms. Marketp...

The total market size for materials modelling software is estimated to be in the range of €339.5m... more The total market size for materials modelling software is estimated to be in the range of €339.5m, based on an analysis including the major companies active in the field as well as a relatively large number of small companies (total of 72). The share of discrete modelling is in the range of €85m, i.e. about 25% of continuum materials modelling. As the focus of the big enterprises is more on engineering modelling, PLM etc., the materials modelling market is dominated by a large number of small enterprises (up to 50 employees) making up about 76.4 % of the players, and most business located in the €1m to €5m range, both for discrete and continuum modelling.

A White Paper to support industry on the road to making materials modelling and simulation an int... more A White Paper to support industry on the road to making materials modelling and simulation an integral part of research, product development, upscaling and product life cycle management, thereby contributing to enhanced innovation and competitiveness of European industry on a global level. Representatives of a range of materials and manufacturing companies contributed to the strategy development in expert meetings and surveys to clearly articulate end-user needs. They identified what barriers need to be overcome to introduce materials modelling into their business cycle or enable an enhanced and more efficient/higher quality use of it and what future developments they foresee to be necessary. They also provided their input regarding a range of tools adapted by the EMMC to probe the state of the industry and provide a framework for strategy development in companies. A key objective was to assess the impact of materials modelling on an organisation and several usef...

Successful software for materials modelling has an expected lifetime of many decades. This long-t... more Successful software for materials modelling has an expected lifetime of many decades. This long-term nature requires a sound legal and business foundation: the ownership of software must be clearly established and the license models need to be carefully thought through to ensure a sustainable development and maintenance of the software and impactful exploitation by both academic and industrial end-users. Different business models carefully need to be considered when developing a strategy for long term sustainability of software and sustainment of the operation. As background, the White Paper provides an overview of materials modelling software market, considering different segmentations and briefly discusses market dynamics. Furthermore, the fundamental aspects of software sustainability and sustainment are described. Business models are discussed, with a detailed analysis of different revenue models. Emerging business models including digital marketplaces are c...

The objective of this White Paper is to help materials modelling software owners in exploring opt... more The objective of this White Paper is to help materials modelling software owners in exploring options to add to the existing universe of software, in particular to distribute their software more widely, to support the chemicals, materials and manufacturing industry with more tools, and potentially become entrepreneurs. It is based on evidence (Chapter 2) gathered from a wide range of stakeholders, in particular different types of materials modelling software owners (SWOs) and software users (SWUs). Foremost, the SWO has to consider if their software is ready for the market and Chapter 3 poses some questions to aid in their decision. Chapter 4 explores the reasoning why their software should enter the market. CATWOE (Customers, Actors, Transformation, Worldview, Owner and Environmental Constraints), a tool from the field of Soft Systems Methodology, is harnessed to enable the SWO to analyse if their software can find customers and actors, i.e. people using the software, and lead to s...

The Journal of Physical Chemistry A, 2020

Determining stability constants of uranyl complexes with the principal functional groups in sider... more Determining stability constants of uranyl complexes with the principal functional groups in siderophores and identifying stability series is of great importance to predict which siderophore classes preferentially bind to U VI and hence impact uranium speciation in the environment. It also helps to develop resins for scavenging U VI from aqueous solutions. Here, we apply a recently developed computational approach to calculate log  values for a set of geochemically relevant uranium organometallic complexes using Density Functional Theory (DFT). We determined the stability series for catecholate, hydroxamate, α-hydroxycarboxylate, α-aminocarboxylate, hydroxyphenyloxazolonate, and α-hydroxyimidazole with the uranyl cation. In this work, the stability constants (log β 110) of α-hydroxyimidazolate and hydroxy-phenyloxazolonate are calculated for the first time. Our approach employed the B3LYP density functional approximation, aug-cc-pVDZ basis set for ligand atoms, MDF60 ECP for U VI , and the IEFPCM solvation model. DFT calculated log β 110 were corrected using a previously established fitting equation. We find that the siderophore functional groups stability decreases in the order: α-hydroxycarboxylate bound via the α-hydroxy and carboxylate groups (log β 110 = 17.08), α-hydroxyimidazolate (log β 110 = 16.55), catecholate (log β 110 = 16.43), hydroxamate (log β 110 = 9.00), hydroxy-phenyloxazolonate (log β 110 = 8.43), αhydroxycarboxylate bound via the carboxylate group (log β 110 = 7.51) and α-aminocarboxylate (log β 110 = 4.73). We confirm that the stability for the binding mode of the functional groups decrease in the order: bidentate, monodentate via ligand O atoms and monodentate via ligand N atoms. The stability series strongly suggests that α-hydroxyimidazolate is an important functional group that needs to be included when assessing uranyl mobility and removal from aqueous solutions.

The Journal of Physical Chemistry A, 2018

Uranium (U VI) interacts with organic ligands, subsequently controlling its aqueous chemistry. It... more Uranium (U VI) interacts with organic ligands, subsequently controlling its aqueous chemistry. It is therefore imperative to assess the binding ability of natural organic molecules. We evidence that density functional theory (DFT) can be used as a practical protocol for predicting the stability of U VI organic ligand complexes, allowing for the development of a relative stability series for organic complexes with limited experimental data. Solvation methods and DFT settings were benchmarked to suggest a suitable off-the-shelf solution. The results indicate that the IEFPCM solvation method should be employed. A mixed solvation approach improves the accuracy of the calculated stability constant (log β); however, the calculated log β are approximately five times more favorable than experimental data. Different basis sets, functionals, and effective core potentials were tested to check that there were no major changes in molecular geometries and Δ r G. The recommended method employed is the B3LYP functional, augcc-pVDZ basis set for ligands, MDF60 ECP and basis set for U VI , and the IEFPCM solvation model. Using the fitting approach employed in the literature with these updated DFT settings allows fitting of 1:1 U VI complexes with root-mean-square deviation of 1.38 log β units. Fitting multiple bound carboxylate ligands indicates a second, separate fitting for 1:2 and 1:3 complexes.

International Journal of Greenhouse Gas Control, 2017

Post combustion using amine solvents is the most mature technology for the capture of CO 2 from c... more Post combustion using amine solvents is the most mature technology for the capture of CO 2 from coal-fired power plants. Yet, amines atmospheric fate and their environmental and human health impacts, after their release by evaporation and solvent degradation from post combustion CO 2 capture (PCCC) plants to the surrounding air, remains a key area to address in view of the worldwide installation of large-scale carbon capture and storage facilities. It is therefore crucial to test potential industrial applications with respect to plant design parameters influencing the fate of the amine degradation products. In this work, a method is developed to propose ideal PCCC plant parameters with respect to its design and operation. A risk limiting scenario was modelled on the UK's largest CO 2 capture pilot plant (CCPilot100+) in Ferrybridge using the air dispersion model ADMS, such that the total nitrosamines and nitramines from the amines realised did not exceed the reported atmospheric safety limits of 0.3 ng/m 3 with respect to human health in the local environment. A parametric sensitivity study was performed to determine the plant design parameters that most influenced the fate of the nitrosamines and nitramines. It was found that stack height and diameter, exit flue gas temperature and velocity are parameters of the PCCC plant can influence the total sum of nitrosamine (NS) and nitramine (NA) from +58% to −42% compared to the baseline parameterization. Environmental parameters, such as the site specific background meteorology and the background photochemistry were also inspected. Meteorology, i.e. mainly wind speed and wind flow field, affected the total NS and NA baseline concentrations from +28% to −10%, and background photochemistry from +165% −65%. In conclusion, if a PCCC plant is constructed with advantageous exhaust geometry, environmentally optimised operation conditions, and placed in an area with low background pollution, the risk associated with employing amines for capturing CO 2 emissions might be reduced to a minimum.

Environ. Sci.: Water Res. Technol., 2017

Computational descriptors were used to identify previously unknown NDMA precursors.

International Journal of Greenhouse Gas Control, 2015

Amine solvents used in CO 2 capture technologies result in the release of compounds such as nitro... more Amine solvents used in CO 2 capture technologies result in the release of compounds such as nitrosamines and nitramines to the atmosphere. The reaction kinetics of monoethanolamine and the resulting degradation amines, methylamine and dimethylamine, are studied using transition state and collision theory. A simplified amine atmospheric chemistry scheme and three types of reactions,-with barrier, without a barrier and a photolysis reaction-are considered using geometric, energetic and thermodynamic data derived from quantum chemistry and kinetic modelling. The rate coefficients obtained are in excellent agreement with existing experimental and theoretical values. These coefficients are used within the Amine Chemistry Module of the atmospheric dispersion model ADMS 5 to solve the advectiondispersion-chemical equations. A case study on the Technology Centre Mongstad is conducted to estimate the dispersion, chemical transformation and transport pathways of these amines away from the emitting facility. Reliable estimates of the concentrations of the resulting nitrosamines and nitramines are determined and compared to safety guideline values to establish the risk these discharges may pose on the environment. This study illustrates the theoretical methodology developed and its implementation within the ADMS 5 atmospheric dispersion model, which can be used at any amine based CO 2 capture facility regardless of its geographical location.

Studies in Surface Science and Catalysis, 2004

... REFERENCES 1. Smith, JV, Chem. Rev., 88 (1988), 149-182. 2. Treacy, MMJ, Randall, KH, Rao, S.... more ... REFERENCES 1. Smith, JV, Chem. Rev., 88 (1988), 149-182. 2. Treacy, MMJ, Randall, KH, Rao, S., Perry, JA, Chadi, DJ, Z. Krist, 212 (1997), 768-791. ... 6. Gale, JDJ Chem. Soc, Faraday Trans. 93 (1997), 629-. 7. Sanders, MJ, Leslie, M., Catlow, CRA, J. Chem. Soc, Chem. ...

Energy Procedia, 2014

Emissions from post combustion CO 2 capture plants using amine solvents are of concern due to the... more Emissions from post combustion CO 2 capture plants using amine solvents are of concern due to their adverse impacts on the human health and environment. Potent carcinogens such as nitrosamines and nitramines resulting from the degradation of the amine emissions in the atmosphere have not been fully investigated. It is, therefore, imperative to determine the atmospheric fate of these amine emissions, such as their chemical transformation, deposition and transport pathways away from the emitting facility so as to perform essential risk assessments. More importantly, there is a lack of integration of amine atmospheric chemistry with dispersion studies. In this work, the atmospheric chemistry of the reference solvent for CO 2 capture, monoethanolamine, and the most common degradation amines, methylamine and dimethylamine, formed as part of the post combustion capture process are considered along with dispersion calculations. Rate constants describing the atmospheric chemistry reactions of the amines of interest are obtained using theoretical quantum chemistry methods and kinetic modeling. The dispersion of these amines in the atmosphere is modeled using an air-dispersion model, ADMS 5. A worst case study on the UK's largest CO 2 capture pilot plant, Ferrybridge, is carried out to estimate the maximum tolerable emissions of these amines into the atmosphere so that the calculated concentrations do not exceed guideline values and that the risk is acceptable.

The Journal of Physical Chemistry C, 2008

... Dorota Majda, Filipe A. Almeida Paz, § Olaf Delgado Friedrichs, Martin D. Foster,Alexandr... more ... Dorota Majda, Filipe A. Almeida Paz, § Olaf Delgado Friedrichs, Martin D. Foster,Alexandra Simperler, Robert G. Bell,* # and Jacek Klinowski* . Regional Laboratory of Physiochemical Analysis and Structural Research ...