27 papers · ranked by Valyu relevance
Jaegyun Im, Dong-Myeong Lee, Jaegeun Lee, Michele Bacciocchi
We analyzed the dispersion state of carbon nanotubes (CNTs) in m-cresol using dispersion stability analysis, optical microscopy, and UV-vis spectroscopy. The high dispersion stability of CNT/m-cresol dispersion was observed when it was sufficiently treated with ultrasonication. Despite the high dispersion stability…
Asmita Roy, Glen A. Satten, Ni Zhao
Testing homogeneity across groups in multivariate data is an important scientific question in its own right, as well as well as an auxiliary step in verifying the assumptions of ANOVA. Existing methods either construct test statistics based on the distance of each observation from the group center, or as the mean of…
Andrew Martin, Sue Zhang, Amanda Williamson, Brett Tingley + 6 more
Image analysis of subcellular structures and biological processes relies on specific, context-dependent pipelines, which are labor-intensive, constrained by the intricacies of the specific biological system, and inaccessible to broader applications. Here we introduce the application of dispersion indices, a statistical…
Petteri Karisto, Frédéric Suffert, Alexey Mikaberidze
Dispersal is a key ecological process. An individual dispersal event has a source and a destination, both are well localized in space and can be seen as points. A probability to move from a source point to a destination point can be described by a specific probability function, the dispersal kernel. However, when we…
Kelvin C. M. Lee, Bob M. F. Chung, Dickson M. D. Siu, Sam C. K. Ho + 2 more
Inertial focusing excels at the precise spatial ordering and separation of microparticles by size within fluid flows. However, this advantage, brought by its inherent size-dependent dispersion, could turn into a drawback that challenges applications requiring consistent and uniform positioning of polydisperse…
Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley
The exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London…
Luca Cipelletti, Jean‐Philippe Biron, Michel Martin, Hervé Cottet
Taylor dispersion analysis is an increasingly popular characterization method that measures the diffusion coefficient, and hence the hydrodynamic radius, of (bio)polymers, nanoparticles or even small molecules. In this work, we describe an extension to current data analysis schemes that allows size polydispersity to be…
Sofia M. Morozova, Nataliia V. Talagaeva, Nadezhda N. Dremova, Ulyana M. Zavorotnaya + 7 more
Perfluorinated sulfonic acid ionomer (PFSAI) dispersions are widely used for fabrication of ion-conducting membranes and catalyst layers for hydrogen fuel cells. The conformation and concentration of PFSAIs affect the properties of the final product and depend on the liquid phase in dispersion. Here we present a novel…
Juan Ignacio Polanco, Ivana Vinkovic, Nick Stelzenmuller, Nicolas Mordant + 1 more
'Nicolas Mordant' 'Mickaël Bourgoin'] aLaboratoire de Mécanique des Fluides et d'Acoustique, UMR 5509, Ecole Centrale de Lyon, CNRS, Université Claude Bernard Lyon 1, INSA Lyon, 36 av. Guy de Collongue, F-69134 Ecully, France bLaboratoire des Ecoulements Géophysiques et Industriels, Université Grenoble Alpes & CNRS…
Piotr Zuchowski, Robert Moszynski
We present a new method of calculation of the dispersion energy in the second-order symmetry-adapted perturbation theory. Using the Longuet-Higgins integral and time-independent coupled-cluster response theory one shows that the general expression for the dispersion energy can be written in terms of cluster amplitudes…
Ron Shnapp, Stefano Brizzolara, Marius M. Neamtu Halic, Alessandro Gambino + 1 more
'Alessandro Gambino' 'Markus Holzner'] Countless processes in nature and industry, from rain droplet nucleation to plankton interaction in the ocean, are intimately related to turbulent fluctuations of local concentrations of advected matter. These fluctuations can be described by considering the change of the…
Daisuke Nakamura, Naoko Takahashi
Stability of Inorganic Powders Harnessed to Mosaic Surface Ligands via Multifit Hansen Solubility Parameters Authors: ['Daisuke Nakamura' 'Naoko Takahashi'] This study assessed the dispersion stability of industrial carbide/oxide powders that have mosaic surfaces comprised of multiple surface ligands. A large number…
Jinglu Zhang, Run Han, Weijie Chen, Weixiang Zhang + 7 more
'Yuanhui Ji' 'Lijiang Chen' 'Hao Pan' 'Xinggang Yang' 'Weisan Pan' 'Defang Ouyang'] Background: Solid dispersions are an effective formulation technique to improve the solubility, dissolution rate, and bioavailability of water-insoluble drugs for oral delivery. In the last 15 years, increased attention was focused on…
Nikolay V. Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon
The addition of dispersion corrections to density functionals is essential for accurate energy and geometry predictions. Among them, the D4 scheme is popular due to low computational cost and high accuracy. However, due to its design, the D4 correction can occasionally lead to anomalies, such as un-physical curvature…
Montgomery Gray, John Herbert
Over the past 25 years there has been remarkable progress towards accurate description of nonbonded interactions within the context of density functional theory (DFT). Various methods have been devised to capture London dispersion, which is the most exacting contribution to noncovalent interactions; these strategies…
Philipp Willmer, Adam C. Hundahl, Rodolphe Marie, Henrik Jensen
Development of new drugs typically involves the identification and validation of molecular inhibitors or promotors of endogenous biological processes. The identification of ligands that can bind the target of interest is typically achieved by screening large libraries of small molecules, using analytical methods that…
S. Bhattacharyya, Partha P. Gopmandal, Tobias Baier, Steffen Hardt
A particular mode of isotachophoresis (ITP) employs a pressure-driven flow opposite to the sample electromigration direction in order to anchor a sample zone at a specific position along a channel or capillary. We investigate this situation using a two-dimensional finite-volume model based on the Nernst-Planck…
Nikolay Tkachenko, Martin Head-Gordon
One of the most widely used and computationally efficient models that accounts for London dispersion interactions within density functional theory (DFT) is the D3 dispersion correction model. In this work, we demonstrate that this model can induce the appearance of unphysical minima on the potential energy surface…
Ray Chang, Juan G. Santiago
Advective dispersion of solutes in long thin axisymmetric channels is important to the analysis and design of a wide range of devices, including chemical separation systems and microfluidic chips. Despite extensive analysis of Taylor dispersion in various scenarios, most studies focused on long-term dispersion behavior…
Gerrit E. Elsinga, Takashi Ishihara, J. C. R. Hunt
The Richardson scaling law states that the mean square separation of a fluid particle pair grows according to t 3 within the inertial range and at intermediate times. The theories predicting this scaling regime assume that the pair separation is within the inertial range and that the dispersion is local, meaning that…
Badriyah Shadid Alotaibi, Muhammad Ahsan Khan, Kaleem Ullah, Haya Yasin + 4 more
'Haya Yasin' 'Abdul Mannan' 'Shujaat Ali Khan' 'Ghulam Murtaza' 'Ana Isabel Fernandes'] Glipizide, a poor water-soluble drug belongs to BCS class II. The proposed work aimed to enhance the solubility of glipizide by preparing solid dispersions, using polyvinyl pyrrolidone (PVP) and polyethylene glycol (PEG). Solvent…
Jayabrata Dhar, Patrice Meunier, François Nadal, Yves Méheust
Subsurface storage of CO2 is widely regarded as the most promising measure to limit global warming of the Earth's atmosphere. Convective dissolution is the process by which CO2 injected in deep geological formations dissolves into the aqueous phase, which allows storing it perennially by gravity. The process can be…
Ruba Malkawi, Walla I. Malkawi, Yahia Al-Mahmoud, Jawad Tawalbeh
Solid dispersions have achieved significant interest as an effective means of enhancing the dissolution rate and thus the bioavailability of a range of weakly water-soluble drugs. Solid dispersions of weakly water-soluble drugs with water-soluble carriers have lowered the frequency of these problems and improved…
Jasna Hradski, Marta Ďuriš, Roman Szucs, Ladislav Moravský + 4 more
'Štefan Matejčík' 'Marián Masár' 'Michał Woźniakiewicz' 'Petr Chocholous'] An online coupling of microchip isotachophoresis (µITP) with ion mobility spectrometry (IMS) using thermal evaporation interface is reported for the first time. This combination integrates preconcentration power of the µITP followed by…
Amy Hancock, Lars Goerigk
Excimers are supramolecular systems whose binding strength is influenced by many factors that are ongoing challenges for computational methods, such as charge transfer, exciton coupling, and London dispersion interactions. Treating the various intricacies of excimer binding at an adequate level is expected to be…
Giulia Giubertoni, Marina Gomes Rachid, Carolyn Moll, Michiel Hilbers + 2 more
Based on concepts from nuclear magnetic resonance, we have developed UV/Vis Diffusion-Ordered Spectroscopy, which simultaneously probes the size and the electronic spectrum of molecules and particles. We use simple flow technology to create a step-function concentration profile inside an optical sample cell, and by…
Nicholas M. Pearce, Piet Gros
Macromolecular dynamics manifest as disorder in structure determination, which is subsequently accounted for by displacement parameters (also called temperature factors, or B-factors) or alternate conformations. Though B-factors contain detailed information about structural dynamics, they are the total of multiple…