Zobrazeno 1 - 10
of 313
pro vyhledávání: '"Niall J. English"'
Publikováno v:
Small Structures, Vol 5, Iss 9, Pp n/a-n/a (2024)
The evolution of CO2 nanobubbles generated by gas–hydrate dissociation is comprehensively studied in this research, employing a synergistic approach that combines laboratory experiments and molecular dynamics simulations. The results show that a hi
Externí odkaz:
https://doaj.org/article/40de08afa6254214a992857a6bc20bb2
Autor:
Mozhdeh Shiranirad, Niall J. English
Publikováno v:
Crystals, Vol 14, Iss 11, p 930 (2024)
A novel approach for constructing a machine-learned potential energy surface (MLP) from unlabeled training data is presented. Utilizing neural networks augmented with a pool-based active learning sampling method, a potential energy surface (PES) is d
Externí odkaz:
https://doaj.org/article/e357c0f93ed542b29a9a9615b251733b
Autor:
Niall J. English
Publikováno v:
Applied Sciences, Vol 14, Iss 17, p 7636 (2024)
Nanobubbles (NBs) are gaseous domains at the nanoscale that can exist in bulk liquid or on solid surfaces. They are noteworthy for their high potential for real-world applications and their long (meta)stability. “Platform-wide” applications aboun
Externí odkaz:
https://doaj.org/article/9683813c132b475ba59ed1c1e2f44886
Autor:
Jai Krishna Sahith Sayani, Niall J. English, Muhammad Saad Khan, Bhajan Lal, Venkateswara Rao Kamireddi
Publikováno v:
ACS Omega, Vol 8, Iss 7, Pp 6218-6224 (2023)
Externí odkaz:
https://doaj.org/article/03c0fa2f9b0e4465b234b73752d16be6
Autor:
Mohammad Reza Ghaani, Jonathan M. Young, Prithwish K. Nandi, Shamsudeen Dandare, Christopher C.R. Allen, Niall J. English
Publikováno v:
Petroleum, Vol 7, Iss 4, Pp 402-406 (2021)
The large quantity of marine methane hydrates has driven substantial interest in methane-gas-fuel potential, especially with the qualified success of Shensu (2017) and Nankai-Trough (2014 & 17) production trials via depressurisation (blighted ultimat
Externí odkaz:
https://doaj.org/article/6611980a373143739eb6fbcaf51f1d08
Autor:
Dáire O’Carroll, Niall J. English
Publikováno v:
Crystals, Vol 13, Iss 7, p 1122 (2023)
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and o
Externí odkaz:
https://doaj.org/article/a1e40655e1114682bff72c37b222877a
Autor:
Niall J. English
Publikováno v:
Heliyon, Vol 6, Iss 3, Pp e03427- (2020)
The vibrational density of states (VDOS), electronic structure and optical properties of bulk organo lead-halide perovskites, CH3NH3PbX3 (where X = Cl, I and Br), very promising and exciting candidate materials for solar-energy applications, have bee
Externí odkaz:
https://doaj.org/article/fe37b5fb99f64a91ab53a8973fa3f8fa
Publikováno v:
Crystals, Vol 12, Iss 3, p 398 (2022)
The distribution of individual water molecules’ self-diffusivities in adsorbed layers at TiO2 surfaces anatase (101) and rutile (110) have been determined at 300 K for inner and outer adsorbed layers, via classical molecular-dynamics methods. The l
Externí odkaz:
https://doaj.org/article/2253c81290f14e4295185ff03f54bb15
Publikováno v:
Energies, Vol 15, Iss 4, p 1553 (2022)
The grand challenges in renewable energy lie in our ability to comprehend efficient energy conversion systems, together with dealing with the problem of intermittency via scalable energy storage systems. Relatively little progress has been made on th
Externí odkaz:
https://doaj.org/article/49676fcb873b4d81ae42e151a60dd3d1
Autor:
Dáire O’Carroll, Niall J. English
Publikováno v:
Applied Sciences, Vol 12, Iss 2, p 780 (2022)
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties,
Externí odkaz:
https://doaj.org/article/858c4b00d5a542c4adf0632c29e98540