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Faraday Discussions

Marc Baaden, Mihail Barboiu, Roslyn M Bill, Serena Casanova, Chun-Long Chen, Matthew Conner, Viatcheslav Freger, Bing Gong, Artur Góra, Bruce Hinds, Andreas Horner, Gerhard Hummer, Manish Kumar, Mahesh Lokesh, Sushanta Mitra, Aleksandr Noy, Peter Pohl, Aude Sadet, Mark Sansom, Susanna Törnroth-Horsefield, Harish Vashisth
No abstract text is available yet for this article.
September 14, 2018: Faraday Discussions
Marc Baaden, Manash Pratim Borthakur, Serena Casanova, Rob Coalson, Viatcheslav Freger, Miguel Gonzalez, Artur Góra, Bruce Hinds, Wisit Hirunpinyopas, Gerhard Hummer, Manish Kumar, Charlotte Lynch, Samuel Murail, Aleksandr Noy, Mark Sansom, Qilei Song, Harish Vashisth, Martin Vögele
No abstract text is available yet for this article.
September 14, 2018: Faraday Discussions
Marc Baaden, Mihail Barboiu, Manash Pratim Borthakur, Chun-Long Chen, Rob Coalson, Jeffery Davis, Viatcheslav Freger, Bing Gong, Claus Hélix-Nielsen, Robert Hickey, Bruce Hinds, Wisit Hirunpinyopas, Andreas Horner, Jun-Li Hou, Gerhard Hummer, Pawin Iamprasertkun, Kinbara Kazushi, Manish Kumar, Yves-Marie Legrand, Mahesh Lokesh, Baoxia Mi, Sushanta Mitra, Samuel Murail, Aleksandr Noy, Suzana Nunes, Peter Pohl, Qilei Song, Woochul Song, Susanna Tornroth-Horsefield, Harish Vashisth
No abstract text is available yet for this article.
September 14, 2018: Faraday Discussions
Andrew Piper, Ben M Alston, Dave J Adams, Andrew R Mount
Nanoelectrodes and nanoelectrode arrays show enhanced diffusion and greater faradaic current densities and signal-to-noise ratios compared to macro and microelectrodes, which can lead to enhanced sensing and detection. One example is the microsquare nanoband edge electrode (MNEE) array system, readily formed through microfabrication and whose quantitative response has been established electroanalytically. Hydrogels have been shown to have applications in drug delivery, tissue engineering, and anti-biofouling; some also have the ability to be grown electrochemically...
August 13, 2018: Faraday Discussions
Christina A Gatsiou, Claire S Adjiman, Constantinos C Pantelides
In lattice energy models that combine ab initio and empirical components, it is important to ensure consistency between these components so that meaningful quantitative results are obtained. A method for deriving parameters of atom-atom repulsion dispersion potentials for crystals, tailored to different ab initio models, is presented. It is based on minimization of the sum of squared deviations between experimental and calculated structures and energies. The solution algorithm is designed to avoid convergence to local minima in the parameter space by combining a deterministic low-discrepancy sequence for the generation of multiple initial parameter guesses with an efficient local minimization algorithm...
August 10, 2018: Faraday Discussions
David P McMahon, Andrew Stephenson, Samantha Y Chong, Marc A Little, James T A Jones, Andrew I Cooper, Graeme M Day
Crystal structure prediction methods can enable the in silico design of functional molecular crystals, but solvent effects can have a major influence on relative lattice energies, sometimes thwarting predictions. This is particularly true for porous solids, where solvent included in the pores can have an important energetic contribution. We present a Monte Carlo solvent insertion procedure for predicting the solvent filling of porous structures from crystal structure prediction landscapes, tested using a highly solvatomorphic porous organic cage molecule, CC1...
August 7, 2018: Faraday Discussions
Farren Curtis, Timothy Rose, Noa Marom
The goal of molecular crystal structure prediction (CSP) is to find all the plausible polymorphs for a given molecule. This requires performing global optimization over a high-dimensional search space. Genetic algorithms (GAs) perform global optimization by starting from an initial population of structures and generating new candidate structures by breeding the fittest structures in the population. Typically, the fitness function is based on relative lattice energies, such that structures with lower energies have a higher probability of being selected for mating...
August 3, 2018: Faraday Discussions
Scott M Woodley, Tomas Lazauskas, Malcolm Illingworth, Adam C Carter, Alexey A Sokol
To address the question posed in the title, we have created, and now report details of, an open-access database of cluster structures with a web-assisted interface and toolkit as part of the WASP@N project. The database establishes a map of connectivities within each structure, the information about which is coded and kept as individual labels, called hashkeys, for the nanoclusters. These hashkeys are the basis for structure comparison within the database, and for establishing a map of connectivities between similar structures (topologies)...
August 1, 2018: Faraday Discussions
Paul W Bohn
The Faraday Discussion on electrochemistry at nano-interfaces presented a platform for an incredibly diverse array of advances in electrochemical nanoscience and nanotechnology. In this summary, I have identified the factors which drive the development of the science and which ultimately support many impressive technological advances described. Prime among these are the emergence of new physical behaviors when device dimensions approach characteristic physical scaling lengths, the steadily increasing importance of surfaces as device dimensions shrink, and the capacity to fabricate and utilize structures which are commensurate in size with molecules, especially biomolecules and biomolecular complexes...
August 1, 2018: Faraday Discussions
Rob D Coalson
Atomistic Molecular Dynamics (MD) simulations provide numerous insights into the process whereby water is driven through a narrow nanopore (diameter on the order of a few water molecules) by application of hydrostatic pressure. If there are ions in the water, e.g., from dissolved salt, these may be swept along with the flowing water. If the surface of the nanopore is charged, electrostatic interaction between the surface charges and the ions as well as with partial charges on the water molecules will influence the details of the water/ion flow through the channel...
August 1, 2018: Faraday Discussions
Zhanhu Sun, Istvan Kocsis, Yuhao Li, Yves-Marie Legrand, Mihail Barboiu
A series of mono- and di-ureidoethylimidazole derivatives were tested as self-assembled supramolecular channels for water transport. Several structural behaviours were compared in order to gain insight on the structure-water transport activity relationship. The three main features that are critical to tailor artificial water channel building blocks are: (i) the selectivity of the hydrophilic head, (ii) the H-bonding scaffold favouring the directional self-assembly, and (iii) the lipophilic tail for the compatibility with the hydrophobic environment of the lipid bilayer...
July 31, 2018: Faraday Discussions
Sharmarke Mohamed, Ahmad A Alwan, Tomislav Friščić, Andrew J Morris, Mihails Arhangelskis
The underlying molecular and crystal properties affecting the crystallisation of ionic cocrystals (ICCs) with the general formula A-B+N (A- = anion, B+ = cation and N = neutral acid molecule; 1 : 1 : 1 stoichiometry) are reported for a limited set of known crystal structures determined following the cocrystallisation of either 4-aminopyridine (which forms salts) or 4-dimethylaminopyridine (which forms salts and ICCs) with the same set of monoprotic acids with a single hydroxy or halogen substitution at the ortho or para position...
July 30, 2018: Faraday Discussions
Grahame R Woollam, Marcus A Neumann, Trixie Wagner, Roger J Davey
Loratadine, an over-the-counter antihistamine medication, has two known monotropically related polymorphs, both of which feature disorder. A combined experimental and computational approach using variable temperature single crystal X-ray diffraction (VT-SCXRD) analysis and dispersion corrected density functional theory (DFT-D) reveals that the nature of the disorder in each form is markedly different and cannot be described by a simple isolated-site model with thermally populated conformations in either of the two cases...
July 27, 2018: Faraday Discussions
Sarah L Price
Crystal structure prediction based on searching for the global minimum in the lattice energy (CSP_0) is growing in use for guiding the discovery of new materials, for example, new functional materials, new phases of interest to planetary scientists and new polymorphs relevant to pharmaceutical development. This Faraday Discussion can assess the progress of CSP_0 over the range of types of materials to which CSP is currently and could be applied, which depends on our ability to model the variety of interatomic forces in crystals...
July 27, 2018: Faraday Discussions
Neil L Allan, Harvey J A Dale, Judy N Hart, Frederik Claeyssens
Recent periodic density functional calculations have predicted the existence of ultra-flexible low-energy forms of boron oxides in which rigid boron-oxygen heterocycles are linked by flexible B-O-B bridges. The minima in the energy landscapes of these frameworks are remarkably broad, with widths in excess of those of many hybrid metal-organic frameworks. Enormous changes in cell volume, which can exceed a factor of two, are accompanied by negligible changes in energy. Here we explore the underlying reasons for this behaviour using molecular electronic-structure calculations, periodic density functional theory and template-based geometric simulations...
July 27, 2018: Faraday Discussions
Marcus A Neumann, Jacco van de Streek
Based on a thorough and critical analysis of the commercial crystal structure prediction studies of 41 pharmaceutical compounds, we conclude that for between 15 and 45% of all small-molecule drugs currently on the market the most stable experimentally observed polymorph is not the thermodynamically most stable crystal structure and that the appearance of the latter is kinetically hindered.
July 26, 2018: Faraday Discussions
Yun Yu, Jeffrey D Williams, Katherine A Willets
Photothermal heating at metal nanoparticles results from the non-radiative decay of localized surface plasmons. The local heat generation enhances the mass transport rate of redox molecules and causes a shift in their formal potential, both of which can impact an electrochemical process at the nanoparticle interface. Here we present a methodology for probing the surface temperature at a plasmonic nanoparticle substrate using scanning electrochemical microscopy (SECM). Light is used to excite a plasmonic substrate electrode, while an ultramicroelectrode tip is positioned close to the substrate to read out both the mass transfer rate and concentration profile of the redox molecules...
July 26, 2018: Faraday Discussions
Volker L Deringer, Davide M Proserpio, Gábor Csányi, Chris J Pickard
Crystal structure prediction algorithms, including ab initio random structure searching (AIRSS), are intrinsically limited by the huge computational cost of the underlying quantum-mechanical methods. We have recently shown that a novel class of machine learning (ML) based interatomic potentials can provide a way out: by performing a high-dimensional fit to the ab initio energy landscape, these potentials reach comparable accuracy but are orders of magnitude faster. In this paper, we develop our approach, dubbed Gaussian approximation potential-based random structure searching (GAP-RSS), towards a more general tool for exploring configuration spaces and predicting structures...
July 25, 2018: Faraday Discussions
Johannes Hoja, Alexandre Tkatchenko
The ability to accurately calculate the relative stabilities of numerous polymorphs of a given molecular crystal is crucial for the success of any molecular crystal structure prediction (CSP) approach. We have recently presented a hierarchical CSP procedure based on van-der-Waals-inclusive density functional theory [Hoja et al., 2018, arXiv:1803.07503], which yields excellent stability rankings for molecular crystals involving rigid molecules, salts, co-crystals, and highly polymorphic drug-like molecules. This approach includes many-body dispersion effects, exact exchange, as well as vibrational free energies...
July 25, 2018: Faraday Discussions
Xuehua Liu, Soledad Valero, Estefanía Argente, German Sastre
The recently presented software zeoGAsolver is discussed, which is based on genetic algorithms, with domain-dependent crossover and selection operators that maintain the size of the population in successive iterations while improving the average fitness. Using the density, cell parameters, and symmetry (or candidate symmetries) of a zeolite sample whose resolution can not be achieved by analysis of the XRD (X-ray diffraction) data, the software attempts to locate the coordinates of the T-atoms of the zeolite unit cell employing a function of 'fitness' (F), which is defined through the different contributions to the 'penalties' (P) as F = 1/(1 + P)...
July 24, 2018: Faraday Discussions
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