Our virtual tribe:Sustaining and enhancing community via online music improvisation

This article documents experiences of Glasgow Improvisers Orchestra’s virtual, synchronous improvisation sessions during COVID-19 pandemic via interviews with 29 participants. Sessions included an international, gender balanced, and cross generational group of over 70 musicians all of whom were living under conditions of social distancing. All sessions were recorded using Zoom software. After 3 months of twice weekly improvisation sessions, 29 interviews with participants were undertaken, recorded, transcribed, and analyzed. Key themes include how the sessions provided opportunities for artistic development, enhanced mood, reduced feelings of isolation, and sustained and developed community. Particular attention is placed upon how improvisation as a universal, real time, social, and collaborative process facilitates interaction, allowing the technological affordances of software (latencies, sound quality, and gallery/speaker view) and hardware (laptop, tablet, instruments, microphones, headphones, and objects in room) to become emergent properties of artistic collaborations. The extent to which this process affects new perceptual and conceptual breakthroughs for practitioners is discussed as is the crucial and innovative relationship between audio and visual elements. Analysis of edited films of the sessions highlight artistic and theoretical and conceptual issues discussed. Emphasis is given to how the domestic environment merges with technologies to create The Theatre of Home.publishedVersio

H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study

Methanol adsorption and dehydration reactions within zeolites represent important steps in the catalytic conversion process to form long-chain  hydrocarbons. Herein, first-principles density functional theory (DFT) is employed in the determination of methanol adsorption and conversion in  ferrierite (FER), where we predict the fundamental adsorption geometries and energetics of methanol adsorption. The methanol molecule is shown to  physisorb at all explored binding sites, stabilized through hydrogen-bonded interactions with the acid site at Ometh—Hfram bond distances ranging from  1.33–1.51 Å. We demonstrate that the zeolites’ adsorption capability is affected by the silicon/aluminium ratio, with stronger adsorptions predicted in the  material with silicon to aluminium fractions of 5 than 8. The adsorption strength is also found to vary depending on the tetrahedral binding site, with the  T1O2 site yielding the most stable methanol adsorption structure in the Si/Al ratio=5(Eads = –22.5 kcal mol–1), whereas the T1O1 site yields the most  stable adsorption geometry (Eads = –19.2 kcal mol–1) in the Si/Al ratio = 8. Upon translational and rotational motion, methanol is protonated resulting in  the breaking of its C-O bond to form a methoxy species bound to the framework oxygen (O–CH3 distance of 1.37 Å), whereas the water molecule is  stabilized at the acid site through H-bonding (Owat-H = 2.0 Å). Further reaction between the methoxy species and a second methanol molecule results in  the formation of ethanol and protonated dimethyl ether, with adsorption energies of –42 and –25 kcal mol–1, respectively. The results in this study  provide atomistic insight into the effect of acidity of the FER zeolite on the adsorption and conversion of methanol.&nbsp

A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface

The ABO3 perovskite lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel-metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO3 surfaces remains under debate. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H2 on the LaFeO3 (010) surface. We show from our calculated adsorption energies that the preferred site for H2 adsorption is the Fe-O bridge site, with an adsorption energy of −1.178 eV (including the zero point energy), which resulted in the formation of FeOH and FeH surface species. H2 adsorption at the surface oxygen resulted in the formation of a water molecule, which leaves the surface to create an oxygen vacancy. The H2 molecule is found to interact weakly with the Fe and La sites, where it is only physisorbed. The electronic structures of the surface-adsorption systems are discussed via projected density of state and Löwdin population analyses. The implications of the calculated adsorption strengths and structures are discussed in terms of the improved design of nickel–metal hydride (Ni–MH) battery prototypes based on LaFeO3

H-FER-Catalysed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study

Methanol adsorption and dehydration reactions within zeolites represent important steps in the catalytic conversion process to form long-chain hydrocarbons. Herein, first-principles density functional theory (DFT) is employed in the determination of methanol adsorption and conversion in ferrierite (FER), where we predict the fundamental adsorption geometries and energetics of methanol adsorption. The methanol molecule is shown to physisorb at all explored binding sites, stabilized through hydrogen-bonded interactions with the acid site atOmeth—Hfram bond distances ranging from1.33–1.51 Å.We demonstrate that the zeolites’ adsorption capability is affected by the silicon/aluminium ratio, with stronger adsorptions predicted in the material with silicon to aluminium fractions of 5 than 8. The adsorption strength is also found to vary depending on the tetrahedral binding site, with the T1O2 site yielding the most stable methanol adsorption structure in the Si/Al ratio = 5 (Eads=–22.5 kcal mol–1), whereas the T1O1 site yields the most stable adsorption geometry (Eads = –19.2 kcal mol–1) in the Si/Al ratio = 8. Upon translational and rotational motion, methanol is protonated resulting in the breaking of itsC-Obond to forma methoxy species bound to the framework oxygen (O–CH3 distance of 1.37 Å), whereas the water molecule is stabilized at the acid site through H-bonding (Owat-H = 2.0 Å). Further reaction between the methoxy species and a second methanol molecule results in the formation of ethanol and protonated dimethyl ether, with adsorption energies of –42 and –25 kcal mol–1, respectively. The results in this study provide atomistic insight into the effect of acidity of the FER zeolite on the adsorption and conversion of methanol

Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study

We present density functional theory calculations, with a correction for the long-range interactions, of the adsorption of hydrazine (N 2 H 4 ) on the Ni (110), (100), and (111) surfaces, both defect-free planes and surfaces containing point defects in the form of adatoms and vacancies. Several low-energy adsorption structures for hydrazine on the perfect and defective surfaces have been identified and compared. The hydrazine molecule is shown to interact with the Ni surfaces mainly through the lone-pair of electrons located on the N atoms, forming either monodentate or bidentate bonds with the surface. The strength of N 2 H 4 adsorption on the perfect surfaces is found to be directly related to their stability, i.e. it adsorbs most strongly onto the least stable (110) surface via both N atoms in a gauche-bridge configuration (E ads = −1.43 eV), followed by adsorption on the (100) where it also binds in gauche-bridge configurations (E ads = −1.27 eV), and most weakly onto the most stable (111) surface via one N–Ni bond in a trans-atop configuration (E ads = −1.18 eV). The creation of defects in the form of Ni adatoms and vacancies provides lower-coordinated Ni sites, allowing stronger hydrazine adsorption. Analysis into the bonding nature of N 2 H 4 onto the Ni surfaces reveals that the adsorption is characterized by strong hybridization between the surface Ni d-states and the N p-orbitals, which is corroborated by electron density accumulation within the newly formed N–Ni bonding regions

Towards a Critical Understanding of Music, Emotion and Self-Identity

The article begins by outlining a dominant conception of these relations in sociologically informed analysis of music, which sees music primarily as a positive resource for active self-making. My argument is that this conception rests on a problematic notion of the self and also on an overly optimistic understanding of music, which implicitly sees music as highly independent of negative social and historical processes. I then attempt to construct a) a more adequately critical conception of personal identity in modern societies; and b) a more balanced appraisal of music-society relations. I suggest two ways in which relations between self, music and society may not always be quite so positive or as healthy as the dominant conception suggests: 1) Music is now bound up with the incorporation of authenticity and creativity into capitalism, and with intensified consumption habits. 2) Emotional self-realisation through music is now linked to status competition. Interviews are analysed

Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative

The Africa Capacity-Building Initiative is a Royal Society programme funded by the former UK Department for International Development to develop collaborative research between scientists in sub-Saharan Africa and the UK. Initially, four institutions were involved in the Chem4Energy consortium: Cardiff University in the UK and three African partners, the Kwame Nkrumah University of Science and Technology, Ghana, the University of Namibia and the University of Botswana, soon also including the Botswana International University of Science and Technology. The Chem4Energy research programme focused on ‘New materials for a sustainable energy future: linking computation with experiment’, aiming to deploy the synergy between state-of-the-art computational and experimental techniques to design and optimize new catalysts and semiconductor materials for renewable energy applications, based on materials that are abundant and readily available in African countries. The Chem4Energy consortium has achieved ambitious research goals, graduated seven PhD students and delivered a high-quality cross-disciplinary training programme in materials science and simulation techniques relevant to renewable energy applications. Since 2021, the extended consortium, including North-West University and the Centre for High-Performance Computing in South Africa, has remained active through an annual Chem4Energy conference series, with the sixth meeting taking place in Namibia in April 2025

A DFT mechanistic study on base-catalyzed cleavage of the β-o-4 ether linkage in lignin: implications for selective lignin depolymerization

The detailed mechanism of the base-catalyzed C-C and C-O bond cleavage of a model compound representing the β-O-4 linkage in lignin is elucidated using DFT calculations at the M06/6-31G* level of theory. Two types of this linkage have been studied, a C2 type which contains no γ-carbinol group and a C3 type which contains a γ-carbinol. Cleavage of the C2 substrate is seen to proceed via a 6-membered transition structure involving the cation of the base, the hydroxide ion and the α-carbon adjacent to the ether bond. The reaction with KOH has the lowest activation barrier of 6.1 kcal mol−1 with a calculated rate constant of 2.1 × 108 s−1. Cleavage of the C3 substrate is found to proceed via two pathways: an enol-formation pathway and an epoxide-formation pathway. The first path is the thermodynamically favored pathway which is similar to the pathway for the C2 substrate and is the preferred pathway for the isolation of an enol-containing monomer. The second path is the kinetically favored pathway, which proceeds via an 8-membered transition state involving a hydrogen hopping event, and is the preferred pathway for the isolation of an epoxide-containing monomer. The KOH-catalyzed reaction also has the lowest activation barrier of 10.1 kcal mol−1 along the first path and 3.9 kcal mol−1 along the second path, with calculated rate constants of 2.4 × 105s−1 and 8.6 × 109s−1 respectively. Overall, the results provide clarity on the mechanism for the base-catalyzed depolymerization of lignin to phenolic monomers. The results also suggest both NaOH and KOH to be the preferred catalysts for the cleavage of the β-O-4 linkage in lignin

A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization

The detailed mechanism of the base-catalyzed C-C and C-O bond cleavage of a model compound representing the β-O-4 linkage in lignin is elucidated using DFT calculations at the M06/6-31G* level of theory. Two types of this linkage have been studied, a C2 type which contains no γ-carbinol group and a C3 type which contains a γ-carbinol. Cleavage of the C2 substrate is seen to proceed via a 6-membered transition structure involving the cation of the base, the hydroxide ion and the α-carbon adjacent to the ether bond. The reaction with KOH has the lowest activation barrier of 6.1 kcal mol−1 with a calculated rate constant of 2.1 × 108 s−1. Cleavage of the C3 substrate is found to proceed via two pathways: an enol-formation pathway and an epoxide-formation pathway. The first path is the thermodynamically favored pathway which is similar to the pathway for the C2 substrate and is the preferred pathway for the isolation of an enol-containing monomer. The second path is the kinetically favored pathway, which proceeds via an 8-membered transition state involving a hydrogen hopping event, and is the preferred pathway for the isolation of an epoxide-containing monomer. The KOH-catalyzed reaction also has the lowest activation barrier of 10.1 kcal mol−1 along the first path and 3.9 kcal mol−1 along the second path, with calculated rate constants of 2.4 × 105s−1 and 8.6 × 109s−1 respectively. Overall, the results provide clarity on the mechanism for the base-catalyzed depolymerization of lignin to phenolic monomers. The results also suggest both NaOH and KOH to be the preferred catalysts for the cleavage of the β-O-4 linkage in lignin