Professor DAVID GRANT's Outputs (94)

Advances in Human Papillomavirus Detection for Cervical Cancer Screening and Diagnosis: Challenges of Conventional Methods and Opportunities for Emergent Tools (2024)
Journal Article
Fashedemi, O. O., Ozoemena, O. C., Peteni, S., Haruna, A. B., Shai, L. J. J., Chen, A., Rawson, F. J., Cruickshank, M., Grant, D. M., Ola, O., & Ozoemena, K. I. (in press). Advances in Human Papillomavirus Detection for Cervical Cancer Screening and Diagnosis: Challenges of Conventional Methods and Opportunities for Emergent Tools. Analytical Methods, https://doi.org/10.1039/d4ay01921k

Human papillomavirus (HPV) infection is the main cause of cervical cancer and other cancers such as anogenital and oropharyngeal cancers. The prevention screening and treatment of cervical cancer has remained one of the top priorities of the World He... Read More about Advances in Human Papillomavirus Detection for Cervical Cancer Screening and Diagnosis: Challenges of Conventional Methods and Opportunities for Emergent Tools.

Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials (2024)
Journal Article
Morrison, O., Uteva, E., Walker, G. S., Grant, D. M., & Ling, S. (in press). Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials. ACS Applied Energy Materials, https://doi.org/10.1021/acsaem.4c02627

Magnesium hydride (MgH2) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material’s limiting factor is the high dehydrogenation temperature... Read More about Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials.

Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage (2024)
Journal Article
Munshi, S., Walker, G. S., Manickam, K., Hansen, T., Dornheim, M., & Grant, D. M. (2024). Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage. Journal of Materials Chemistry A, 12(41), 28326-28336. https://doi.org/10.1039/d4ta05368k

Complex hydride-metal hydroxide multicomponent hydrogen storage systems have high potential for hydrogen storage because their dehydrogenation thermodynamics can be tuned while maintaining a high hydrogen storage capacity. Out of all the ratios explo... Read More about Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage.

All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines (2024)
Presentation / Conference Contribution
Kudrynskyi, Z., Connor, P. H., Cooper, T. P., Wadge, M. D., Kerfoot, J., Zheng, X., Felfel, R., Korolkov, V., Kubal, M., Gerada, C., & Grant, D. M. (2024, June). All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines. Presented at 2024 IEEE 5th International Conference on Dielectrics (ICD), Toulouse, France

This paper introduces the concept of ‘All-Inorganic Electrical Insulation (EI) System’ to enable the next generation of high-power-density electrical machines (EMs) that can operate at extreme conditions, namely high voltages (V) up to 1 kV DC and hi... Read More about All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines.

In vitro degradation of a chitosan-based osteochondral construct points to a transient effect on cellular viability (2024)
Journal Article
Pitrolino, K., Felfel, R., Roberts, G., Scotchford, C., Grant, D., & Sottile, V. (2024). In vitro degradation of a chitosan-based osteochondral construct points to a transient effect on cellular viability. Biomedical Materials, 19(5), Article 055025. https://doi.org/10.1088/1748-605x/ad6547

Bioresorbable chitosan scaffolds have shown potential for osteochondral repair applications. The in vivo degradation of chitosan, mediated by lysozyme and releasing glucosamine, enables progressive replacement by ingrowing tissue. Here the degradatio... Read More about In vitro degradation of a chitosan-based osteochondral construct points to a transient effect on cellular viability.

A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen (2024)
Journal Article
Kuganathan, N., Dornheim, M., M. Grant, D., & Ling, S. (2024). A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen. Materials Chemistry and Physics, 324, Article 129677. https://doi.org/10.1016/j.matchemphys.2024.129677

The LiBH4+MgH2 system exhibits promising potential for solid-state hydrogen storage, yet the sluggish rehydrogenation of MgB2 poses a significant challenge. In this study, we utilize density functional theory (DFT) simulations to investigate the ener... Read More about A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen.

All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines (2024)
Presentation / Conference Contribution
Kudrynskyi, Z. R., Connor, P. H., Cooper, T. P., Wadge, M. D., Kerfoot, J., Zheng, X., Felfel, R. M., Korolkov, V. V., Kubal, M., Gerada, C., & Grant, D. M. (2024, June). All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines. Presented at 2024 IEEE 5th International Conference on Dielectrics (ICD), Toulouse, France

This paper introduces the concept of ‘All-Inorganic Electrical Insulation (EI) System’ to enable the next generation of high-power-density electrical machines (EMs) that can operate at extreme conditions, namely high voltages (V) up to 1 kV DC and hi... Read More about All-Inorganic Electrical Insulation Systems for High-Power Density Electrical Machines.

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation (2024)
Journal Article
Agafonov, A., Pineda-Romero, N., Witman, M., Nassif, V., Vaughan, G. B., Lei, L., Ling, S., Grant, D. M., Dornheim, M., Allendorf, M., Stavila, V., & Zlotea, C. (2024). Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation. Acta Materialia, 276, Article 120086. https://doi.org/10.1016/j.actamat.2024.120086

The vast chemical space of high entropy alloys (HEAs) makes trial-and-error experimental approaches for materials discovery intractable and often necessitates data-driven and/or first principles computational insights to successfully target materials... Read More about Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation.

Review on onshore and offshore large-scale seasonal hydrogen storage for electricity generation: Focusing on improving compression, storage, and roundtrip efficiency (2024)
Journal Article
Adams, M. J., Wadge, M. D., Sheppard, D., Stuart, A., & Grant, D. M. (2024). Review on onshore and offshore large-scale seasonal hydrogen storage for electricity generation: Focusing on improving compression, storage, and roundtrip efficiency. International Journal of Hydrogen Energy, 73, 95-111. https://doi.org/10.1016/j.ijhydene.2024.05.421

This article presents a comprehensive review of the current landscape and prospects of large-scale hydrogen storage technologies, with a focus on both onshore and offshore applications, and flexibility. Highlighting the evolving technological advance... Read More about Review on onshore and offshore large-scale seasonal hydrogen storage for electricity generation: Focusing on improving compression, storage, and roundtrip efficiency.

Self-assembled titanium-based macrostructures with hierarchical (macro-, micro-, and nano) porosities: A fundamental study (2024)
Journal Article
Wadge, M. D., Agyakwa, P. A., Felfel, R. M., Homer, R., Cooper, T. P., Kudrynskyi, Z. R., Lester, E., Ahmed, I., & Grant, D. M. (2024). Self-assembled titanium-based macrostructures with hierarchical (macro-, micro-, and nano) porosities: A fundamental study. Materials and Design, 240, Article 112835. https://doi.org/10.1016/j.matdes.2024.112835

This study details the novel self-assembly of sodium titanate converted Ti-based microspheres into hierarchical porous 3D constructs, with macro-, micro-, and nanoporosity, for the first time. Ti6Al4V microspheres were suspended into 5 M NaOH (60 °C/... Read More about Self-assembled titanium-based macrostructures with hierarchical (macro-, micro-, and nano) porosities: A fundamental study.

Functional performance of a bi-layered chitosan-nano-hydroxyapatite osteochondral scaffold: a pre-clinical in vitro tribological study (2024)
Journal Article
Cowie, R. M., Macri-Pellizzeri, L., McLaren, J., Sanderson, W. J., Felfel, R. M., Scotchford, C. A., Scammell, B. E., Grant, D. M., Sottile, V., & Jennings, L. M. (2024). Functional performance of a bi-layered chitosan-nano-hydroxyapatite osteochondral scaffold: a pre-clinical in vitro tribological study. Royal Society Open Science, 11(1), Article 230431. https://doi.org/10.1098/rsos.230431

Osteochondral grafts are used for repair of focal osteochondral lesions. Autologous grafts are the gold standard treatment; however, limited graft availability and donor site morbidity restrict use. Therefore, there is a clinical need for different g... Read More about Functional performance of a bi-layered chitosan-nano-hydroxyapatite osteochondral scaffold: a pre-clinical in vitro tribological study.

Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys (2023)
Journal Article
McGrath, A. J., Wadge, M. D., Adams, M., Manickam, K., Ling, S., Walker, G. S., & Grant, D. M. (2024). Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys. International Journal of Hydrogen Energy, 53, 582-591. https://doi.org/10.1016/j.ijhydene.2023.12.062

This study presents the effect of stoichiometry and annealing condition on Ti–Cr AB2-type hydrogen storage alloys. Prior to annealing the majority phase of the as-cast alloys was the C14 Laves phase, with separate Ti and Cr phases. Annealing treatmen... Read More about Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys.

Developing alkaline titanate surfaces for medical applications (2023)
Journal Article
Wadge, M. D., McGuire, J., Thomas, K. G., Stuart, B. W., Felfel, R. M., Ahmed, I., & Grant, D. M. (2023). Developing alkaline titanate surfaces for medical applications. International Materials Reviews, 68(6), 677-724. https://doi.org/10.1080/09506608.2022.2153217

Improving the surface of medical implants by plasma spraying of a hydroxyapatite coating can be of critical importance to their longevity and the patient’s convalescence. However, residual stresses, cracking, undesired crystallisation and delaminatio... Read More about Developing alkaline titanate surfaces for medical applications.

Towards Pareto optimal high entropy hydrides via data-driven materials discovery (2023)
Journal Article
Witman, M. D., Ling, S., Wadge, M., Bouzidi, A., Pineda-Romero, N., Clulow, R., Ek, G., Chames, J. M., Allendorf, E. J., Agarwal, S., Allendorf, M. D., Walker, G. S., Grant, D. M., Sahlberg, M., Zlotea, C., & Stavila, V. (2023). Towards Pareto optimal high entropy hydrides via data-driven materials discovery. Journal of Materials Chemistry A, 11(29), 15878-15888. https://doi.org/10.1039/d3ta02323k

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simul... Read More about Towards Pareto optimal high entropy hydrides via data-driven materials discovery.

Tailoring absorptivity of highly reflective Ag powders by pulsed-direct current magnetron sputtering for additive manufacturing processes (2023)
Journal Article
Wadge, M. D., Lowther, M., Cooper, T. P., Reynolds, W. J., Speidel, A., Carter, L. N., Rabbitt, D., Kudrynskyi, Z. R., Felfel, R. M., Ahmed, I., Clare, A. T., Grant, D. M., Grover, L. M., & Cox, S. C. (2023). Tailoring absorptivity of highly reflective Ag powders by pulsed-direct current magnetron sputtering for additive manufacturing processes. Journal of Materials Processing Technology, 317, Article 117985. https://doi.org/10.1016/j.jmatprotec.2023.117985

Processing of highly reflective and high thermally conductive materials (Cu, Ag, etc.) by laser powder bed fusion (LPBF) is of increasing interest to broaden the range of materials that can be additively manufactured. However, these alloys are challe... Read More about Tailoring absorptivity of highly reflective Ag powders by pulsed-direct current magnetron sputtering for additive manufacturing processes.

Production of Nano Hydroxyapatite and Mg-Whitlockite from Biowaste-Derived products via Continuous Flow Hydrothermal Synthesis: A Step towards Circular Economy (2023)
Journal Article
Nigar, F., Johnston, A. L., Smith, J., Oakley, W., Islam, M. T., Felfel, R., Grant, D., Lester, E., & Ahmed, I. (2023). Production of Nano Hydroxyapatite and Mg-Whitlockite from Biowaste-Derived products via Continuous Flow Hydrothermal Synthesis: A Step towards Circular Economy. Materials, 16(6), Article 2138. https://doi.org/10.3390/ma16062138

Biowastes from agriculture, sewage, household wastes, and industries comprise promising resources to produce biomaterials while reducing adverse environmental effects. This study focused on utilising waste-derived materials (i.e., eggshells as a calc... Read More about Production of Nano Hydroxyapatite and Mg-Whitlockite from Biowaste-Derived products via Continuous Flow Hydrothermal Synthesis: A Step towards Circular Economy.

Recent enterprises in high-rate monolithic photo-electrochemical energy harvest and storage devices (2023)
Journal Article
Turner, D., Li, M., Grant, D., & Ola, O. (2023). Recent enterprises in high-rate monolithic photo-electrochemical energy harvest and storage devices. Current Opinion in Electrochemistry, 38, Article 101243. https://doi.org/10.1016/j.coelec.2023.101243

Solar energy is set to play a major role in decarbonising the economy and creating a zero-emissions future. However, there is a need to store this abundant energy and, in many instances, supply that energy at a high rate. With large expense and effic... Read More about Recent enterprises in high-rate monolithic photo-electrochemical energy harvest and storage devices.

Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study (2023)
Journal Article
Loh, S. M., Grant, D. M., Walker, G. S., & Ling, S. (2023). Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study. International Journal of Hydrogen Energy, 48(35), 13227-13235. https://doi.org/10.1016/j.ijhydene.2022.12.083

Stability of AB2 alloy in Laves phases C14 and C15 were studied by first-principle density functional theory simulations. A range of different combinations of B and C elements in the Ti1−xCxB2 alloys were considered. The formation energies of these a... Read More about Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study.

Nanostructured, Alkaline Titanate‐Converted, and Heat‐Treated Ti6Al4V Microspheres via Wet‐Chemical Alkaline Modification and their ORR Electrocatalytic Response (2022)
Journal Article
Wadge, M. D., Bird, M. A., Sankowski, A., Constantin, H., Fay, M. W., Cooper, T. P., O'Shea, J. N., Khlobystov, A. N., Walsh, D. A., Johnson, L. R., Felfel, R. M., Ahmed, I., & Grant, D. M. (2023). Nanostructured, Alkaline Titanate‐Converted, and Heat‐Treated Ti6Al4V Microspheres via Wet‐Chemical Alkaline Modification and their ORR Electrocatalytic Response. Advanced Materials Interfaces, 10(5), Article 2201523. https://doi.org/10.1002/admi.202201523

This study describes the chemical conversion and heat treatment of Ti6Al4V microspheres (Ti6_MS), and the resulting effects on their electrocatalytic properties. The wet-chemical conversion (5.0m NaOH, 60°C, 24h; Sample label: Ti6_TC) converts the to... Read More about Nanostructured, Alkaline Titanate‐Converted, and Heat‐Treated Ti6Al4V Microspheres via Wet‐Chemical Alkaline Modification and their ORR Electrocatalytic Response.

Research and development of hydrogen carrier based solutions for hydrogen compression and storage (2022)
Journal Article
Dornheim, M., Baetcke, L., Akiba, E., Ares, J. R., Autrey, T., Barale, J., Baricco, M., Brooks, K., Chalkiadakis, N., Charbonnier, V., Christensen, S., Bellosta Von Colbe, J., Costamagna, M., Dematteis, E., Fernandez, J. F., Genett, T., Grant, D., Heo, T. W., Hirscher, M., Hurst, K., …Zoulias, E. (2022). Research and development of hydrogen carrier based solutions for hydrogen compression and storage. Progress in Energy, 4(4), Article 042005. https://doi.org/10.1088/2516-1083/ac7cb7

Industrial and public interest in hydrogen technologies has risen strongly recently, as hydrogen is the ideal means for medium to long term energy storage, transport and usage in combination with renewable and green energy supply. In a future energy... Read More about Research and development of hydrogen carrier based solutions for hydrogen compression and storage.