title: Energy digital twin technology for industrial energy management: Classification, challenges and future

authors: Yu, Wei

subjects: software engineering

abstract: Digitalisation of the process and energy industries through energy digital twin technology promises step-improvements in energy management and optimisation, better servicing and maintenance, energy-efficient design and evolution of existing sites, and integration with locally and regionally generated renewable energy. This systematic and critical review aims to accelerate the understanding, classification, and application of energy digital twin technology. It adds to the literature by developing an original multi-dimensional digital twin classification framework, summarising the applications of energy digital twins throughout a site's lifecycle, and constructing a proposal of how to apply the technology to industrial sites and local areas to enable a reduction in carbon and other environmental footprints. The review concludes by identifying key challenges that face uptake of energy digital twins and a framework to apply the energy digital twins.

text: Energy digital twin technology for industrial energy management: Classification, challenges and future Digitalisation of the process and energy industries through energy digital twin technology promises step-improvements in energy management and optimisation, better servicing and maintenance, energy-efficient design and evolution of existing sites, and integration with locally and regionally generated renewable energy. This systematic and critical review aims to accelerate the understanding, classification, and application of energy digital twin technology. It adds to the literature by developing an original multi-dimensional digital twin classification framework, summarising the applications of energy digital twins throughout a site's lifecycle, and constructing a proposal of how to apply the technology to industrial sites and local areas to enable a reduction in carbon and other environmental footprints. The review concludes by identifying key challenges that face uptake of energy digital twins and a framework to apply the energy digital twins.

year: 2022

title: Some chemistry of orthomanganated ketones

authors: Gommans, Louis H. P.

abstract: The major part of this thesis describes the preparation and reactions of orthomanganated aromatic ketones, such as (1), diagram. Among the new species characterised are substituted acetophenones, analogues of (1), namely: 3,4,5-trimethoxy (3); 4,5,6-trimethoxy (4); 3-t-butyldimethylsiloxy-4,5-dimethoxy (5); 4,5-dimethoxy (6); 5,6-dimethoxy (7); 3-benzyloxy-4,5-dimethoxy (8); and 3-t-butyldimethylsiloxy (9).
Hetero aromatic ketones have been used to prepare the corresponding orthomanganated compounds (10), (11), (12), (14) and (15) from the respective ketones 2-acetylthiophene, 3-acetyl-2,5-dimethylthiophene, 2-acetyl-N-methylpyrrole, 3-acetylindole and 2- acetylfuran. The crystal structure of η²-(3-acetyl-2,5-dimethylthien-4-yl)tetracarbonylmanganese (11) has been determined. The 5-manganated derivative (13) of flavanone has also been made. Attempted orthometallations of acetophenones with C₆H₅CH₂Co(CO)₄, C₆H₅CH₂Fe(CO)₂Cp and Pd(OAc)₂ were unsuccessful.
Reaction of (4) with Br₂ in carbon tetrachloride gave the orthobromoacetophenone 2'-bromo-3' ,4' ,5'-trimethoxyacetophenone (21) plus [Mn(CO)₄Br]₂. The corresponding orthoiodoacetophenone (28) and [Mn(CO)₄Cl]₂ was obtained using ICl. Other orthohalogenated ketones were obtained similarly. The reactions were sometimes unsuccessful (e.g. for (1)) or complicated (e.g. (5) competitive ring bromination). 
Oxidation of (1) or (4) with cerium (IV) ammonium nitrate (0.5 mol) in CD₃CO₂D gives the corresponding orthomonodeuterio acetophenones (19) or (20). A by-product from the oxidation of (4), the cyclic hemiketal, (36), was identified by X-ray crystal structure analysis, and one other product, the lactone, (37) was identified spectrally. 
Determination by ¹H-NMR of the ratio of the 3-deuterio- (1a) to 3-protio- (1) formed in the orthometallation of orthomonodeuterio acetophenone (19) by C₆H₅CH₂Mn(CO)₅ gave a hydrogen isotope effect of 3.6. Similarly, for 2'-deuterio-3' ,4' ,5'-trimethoxyacetophenone (20) the value was 2.9. However, when the orthodeuterioacetophenone (19) was reacted with cis - C₆H₅CH₂Mn(CO)₄P(C₆H₅)₃ the product fac-η²-(2-acetylphenyl) tricarbonyltriphenylphosphinomanganese (16)/(16a) showed a D/H ratio of only 1.1. Implications of these isotope effects for mechanisms are discussed.
Reactions of orthomanganted ketones with vinyl reagents in the presence of Pd(II) were studied in two solvents. In methanol, (1) with methyl acrylate (H₂C=CHCOOCH₃) and Li₂PdCl₄ (1 mol) gave methyl E-3-(2-acetylphenyl)acrylate (38). Similarly η²-(2-acetylthien-3-yl)-tetracarbonylmanganese (10) gave methyl E-3-(2-acetylthien-3-yl) acrylate (40). A variety of other products from coupling reactions with vinyl acetate, acrylonitrile, styrene, methyl vinyl ketone, acrolein and allyl alcohol are reported, and possible mechanisms for coupling reactions are discussed. In acetonitrile as solvent, under reflux, with PdCl₂ (1 mol) and excess LiCl, some of the orthomanganated ketones provided new routes to indenes in their reaction with methyl acrylate. Thus (4) gave methyl 3-methyl-5,6,7-trimethoxyindene-2-carboxylate (53), and (2) and (3) gave the corresponding indenes [(51) and (49)]. The thiophene derivative η²-(3-acetyl-2,5-dimethylthien-4-yl)tetracarbonylmanganese (11) also gave the corresponding bicyclic compound, methyl 2,5,6-trimethyl-3H-cyclopenta-[c]-thiophene-4-carboxylate, (54) but the major product was the arylated acrylate ester (55) in this case.
In reaction of (2) with HgC1₂ in refluxing methanol, trans-metallation occurs to form chloro(2-acetyl-5-methoxyphenyl)mercury(II) (57). The corresponding mercuric chloride of (1), that is, chloro(2-acetylphenyl)mercury(II) (56), has also been prepared and its crystal structure is reported. 
In a separate study dodecahydrotriphenylene (C₁₈H₂₄) (58) has been used to prepare the isoelectronic metal arene π-complexes structures η⁶-(C₁₈H₂₄)Cr(CO)₃ (59) and η⁶-(C₁₈H₂₄)Mn(CO)₃⁺ (60). The crystal structures of the former and of the two distinct crystalline modifications of the latter, as BF₄⁻ salts are reported and compared.

text: Some chemistry of orthomanganated ketones The major part of this thesis describes the preparation and reactions of orthomanganated aromatic ketones, such as (1), diagram. Among the new species characterised are substituted acetophenones, analogues of (1), namely: 3,4,5-trimethoxy (3); 4,5,6-trimethoxy (4); 3-t-butyldimethylsiloxy-4,5-dimethoxy (5); 4,5-dimethoxy (6); 5,6-dimethoxy (7); 3-benzyloxy-4,5-dimethoxy (8); and 3-t-butyldimethylsiloxy (9).
Hetero aromatic ketones have been used to prepare the corresponding orthomanganated compounds (10), (11), (12), (14) and (15) from the respective ketones 2-acetylthiophene, 3-acetyl-2,5-dimethylthiophene, 2-acetyl-N-methylpyrrole, 3-acetylindole and 2- acetylfuran. The crystal structure of η²-(3-acetyl-2,5-dimethylthien-4-yl)tetracarbonylmanganese (11) has been determined. The 5-manganated derivative (13) of flavanone has also been made. Attempted orthometallations of acetophenones with C₆H₅CH₂Co(CO)₄, C₆H₅CH₂Fe(CO)₂Cp and Pd(OAc)₂ were unsuccessful.
Reaction of (4) with Br₂ in carbon tetrachloride gave the orthobromoacetophenone 2'-bromo-3' ,4' ,5'-trimethoxyacetophenone (21) plus [Mn(CO)₄Br]₂. The corresponding orthoiodoacetophenone (28) and [Mn(CO)₄Cl]₂ was obtained using ICl. Other orthohalogenated ketones were obtained similarly. The reactions were sometimes unsuccessful (e.g. for (1)) or complicated (e.g. (5) competitive ring bromination). 
Oxidation of (1) or (4) with cerium (IV) ammonium nitrate (0.5 mol) in CD₃CO₂D gives the corresponding orthomonodeuterio acetophenones (19) or (20). A by-product from the oxidation of (4), the cyclic hemiketal, (36), was identified by X-ray crystal structure analysis, and one other product, the lactone, (37) was identified spectrally. 
Determination by ¹H-NMR of the ratio of the 3-deuterio- (1a) to 3-protio- (1) formed in the orthometallation of orthomonodeuterio acetophenone (19) by C₆H₅CH₂Mn(CO)₅ gave a hydrogen isotope effect of 3.6. Similarly, for 2'-deuterio-3' ,4' ,5'-trimethoxyacetophenone (20) the value was 2.9. However, when the orthodeuterioacetophenone (19) was reacted with cis - C₆H₅CH₂Mn(CO)₄P(C₆H₅)₃ the product fac-η²-(2-acetylphenyl) tricarbonyltriphenylphosphinomanganese (16)/(16a) showed a D/H ratio of only 1.1. Implications of these isotope effects for mechanisms are discussed.
Reactions of orthomanganted ketones with vinyl reagents in the presence of Pd(II) were studied in two solvents. In methanol, (1) with methyl acrylate (H₂C=CHCOOCH₃) and Li₂PdCl₄ (1 mol) gave methyl E-3-(2-acetylphenyl)acrylate (38). Similarly η²-(2-acetylthien-3-yl)-tetracarbonylmanganese (10) gave methyl E-3-(2-acetylthien-3-yl) acrylate (40). A variety of other products from coupling reactions with vinyl acetate, acrylonitrile, styrene, methyl vinyl ketone, acrolein and allyl alcohol are reported, and possible mechanisms for coupling reactions are discussed. In acetonitrile as solvent, under reflux, with PdCl₂ (1 mol) and excess LiCl, some of the orthomanganated ketones provided new routes to indenes in their reaction with methyl acrylate. Thus (4) gave methyl 3-methyl-5,6,7-trimethoxyindene-2-carboxylate (53), and (2) and (3) gave the corresponding indenes [(51) and (49)]. The thiophene derivative η²-(3-acetyl-2,5-dimethylthien-4-yl)tetracarbonylmanganese (11) also gave the corresponding bicyclic compound, methyl 2,5,6-trimethyl-3H-cyclopenta-[c]-thiophene-4-carboxylate, (54) but the major product was the arylated acrylate ester (55) in this case.
In reaction of (2) with HgC1₂ in refluxing methanol, trans-metallation occurs to form chloro(2-acetyl-5-methoxyphenyl)mercury(II) (57). The corresponding mercuric chloride of (1), that is, chloro(2-acetylphenyl)mercury(II) (56), has also been prepared and its crystal structure is reported. 
In a separate study dodecahydrotriphenylene (C₁₈H₂₄) (58) has been used to prepare the isoelectronic metal arene π-complexes structures η⁶-(C₁₈H₂₄)Cr(CO)₃ (59) and η⁶-(C₁₈H₂₄)Mn(CO)₃⁺ (60). The crystal structures of the former and of the two distinct crystalline modifications of the latter, as BF₄⁻ salts are reported and compared.

year: 1986

title: Software development: Involving Tangata Whenua and incorporating Tikanga Māori

authors: Taia, Ivy

subjects: software engineering

abstract: Over the past fifty years, software development (SD) has been dominated by Western approaches, which is widely accepted as the standard way of doing things (Diaz Andrade et al., 2021). Consequently, many software applications for specific Indigenous cultures, especially health interventions and educational software (Dobson, Whittaker, Bartley, Connor, Chen, Ross & McCool, 2017; Fleer, 1989), were developed using traditional software engineering (SE) methodologies. Although these methodologies provide the workflows and methods for developing software, they do not provide guidelines for developing Indigenous software. While there have been numerous studies on diversity, such as gender and ethnicity in the field of Information Systems, there is very little research on the practices of involving Indigenous people and incorporating their traditional customs in the software development process. This thesis examines the participation of Indigenous people in software development. The research specifically focuses on Tangata Whenua (Māori people, the Indigenous population of Aotearoa New Zealand) and Tikanga Māori (Māori cultural methods). Our findings are useful to those attempting to enhance Indigenous representation in software development, especially those wanting to involve Māori people and their cultural methods in the development process and design of software.

text: Software development: Involving Tangata Whenua and incorporating Tikanga Māori Over the past fifty years, software development (SD) has been dominated by Western approaches, which is widely accepted as the standard way of doing things (Diaz Andrade et al., 2021). Consequently, many software applications for specific Indigenous cultures, especially health interventions and educational software (Dobson, Whittaker, Bartley, Connor, Chen, Ross & McCool, 2017; Fleer, 1989), were developed using traditional software engineering (SE) methodologies. Although these methodologies provide the workflows and methods for developing software, they do not provide guidelines for developing Indigenous software. While there have been numerous studies on diversity, such as gender and ethnicity in the field of Information Systems, there is very little research on the practices of involving Indigenous people and incorporating their traditional customs in the software development process. This thesis examines the participation of Indigenous people in software development. The research specifically focuses on Tangata Whenua (Māori people, the Indigenous population of Aotearoa New Zealand) and Tikanga Māori (Māori cultural methods). Our findings are useful to those attempting to enhance Indigenous representation in software development, especially those wanting to involve Māori people and their cultural methods in the development process and design of software.

year: 2025