1,720,988 research outputs found
Research data for manuscript: Pressure-induced self-assembly in 3-phenylpropanal: distinct clustering via π-stacking and distorted H-Bonds
No full textThis study uncovers how high pressure uniquely manipulates 3-phenyl-1-propanal’s (3P1Pal) dynamics and interactions. Dielectric analysis reveals an anomalous compressed Debye process, signaling a distinct clustering pathway. FTIR and Raman spectroscopy, with simulations, demonstrate high-pressure aggregation is governed by π-stacking and distorted H-bonds, forming larger, denser clusters than those created by cooling. Ultimately, high compression uniquely tailors dynamics and self-assembly, revealing novel assembly principles in viscous liquids.The dataset contains raw high-pressure dielectric, FTIR, and Raman data, collected for 3-phenylpropanal (3PhPal). Calorimetric measurements have also been added.</p
Research data for manuscript: Dielectric studies on the dynamics of two van der Waals liquids differing in the ring rigidity confined within mesoporous silica
No full textThe dataset include raw dielectric and calorimetric data consists of results collected for of two van der Waals liquids, 2-phenylethyl acetate (2PhA) and 2-cyclohexylethyl acetate (2CA), infiltrated within silica mesoporous templates of pore diameter, d~5nm. The results of the Surface Tension and Contact Angle Measurements were also added.</p
Research data for manuscript: Understanding of the role of specific intermolecular interactions on the formation and the binding strength of the interfacial molecules
No full textThe dataset include raw calorimetric and FTIR data consists of results collected for two types of materials, monohydroxyl alcohols (2-phenyl-1-ethanol, 2Ph1E, and 2-cyclohexyl-1-ethanol, 2C1E) and their acetate counterparts (2-phenylethyl acetate, 2PhA, and 2-cyclohexylethyl acetate, 2CA, van der Waals liquids), infiltrated within silica mesoporous templates of pore diameter, d~5nm.Please consult the readme.txt file for additional information.</p
Research data for the manuscript: Specific interactions and mechanism of association in highly viscous aldehyde 3-phenylpropanal
No full textThe dataset contains raw dielectric, calorimetric, FTIR, Raman measurement data, and MD and DFT calculation data, presented in the article entitled “Specific interactions and mechanism of association in highly viscous aldehyde 3-phenylpropanal”. In this work, we investigated thermal, dynamical, and structural properties as well as association patterns in 3-phenyl-1-propanol (3P1Pol) and 3-phenyl-1-propanal (3P1Pal) with special attention paid to the latter compound. Both systems turned out to be good glass formers, differing by 17 K in the glass transition temperature, which indicated a strong change in the self-assembly pattern. This supposition was further confirmed by the analysis of dielectric spectra, where, apart from the α-relaxation, a unique Debye (D)-mode, characteristic of self-association, was detected in both samples, marked by different dynamical properties (dielectric strength and timescale separation from the α-process). Further diffraction and infrared investigations, supported by DFT computations and MD simulations, revealed that hydrogen (H)-bonds play a crucial role in the association within 3P1Pol. In contrast, 3P1Pal exhibits at least five distinct intermolecular interactions, including dipole-dipole forces and π-stacking, as well as remarkable H-bonds formed between methylene groups adjacent to the formyl unit and carbonyl moiety. This data not only systematizes the previous understanding of association but also paves the way for new explorations of this phenomenon in aldehydes.</p
Research data for manuscript: Pressure-induced aggregation of associating liquids as a driving Force enhancing hydrogen bond cooperativity
No full textThe behavior of hydrogen bonds under extreme pressure is still not well understood. Until now, the shift of the stretching vibration band of the X–H group (X = the donor atom) in infrared spectra has been attributed to the variation in the length of the covalent X–H bond. Herein, we combined infrared spectroscopy and X-ray diffraction experimental studies of two H-bonded liquid hexane derivatives, i.e., 2-ethyl-1-hexanol and 2-ethyl-1-hexylamine, in diamond anvil cells at pressures up to the GPa level, with molecular dynamics simulations covering similar thermodynamic conditions. Our findings revealed that the observed changes in the X–H stretching vibration bands under compression are not primarily due to H-bond shortening resulting from increased density but mainly due to cooperative enhancement of H-bonds caused by intensified molecular clustering. This sheds new light on the nature of H-bond interactions and the structure of liquid molecular systems under compression.The dataset contains high-pressure FTIR spectra of 2-ethyl-1-hexanol (2E1H) and 2-ethyl-1-hexylamine (2E1HA).</p
Research data for manuscript entitled: Pressure as a synthetic game changer. Towards room temperature, solvent-free and organocatalysed synthesis of star-shaped poly(γ-butyrolactone)s
No full textStar-shaped poly(γ-butyrolactone), long considered out of reach, is now produced in just 15 minutes via a solvent- and metal-free ring-opening polymerization (ROP) mediated by organocatalyst (1,5,7-triazabicyclo[4.4.0]dec-5-ene, TBD) at room temperature. Achieving >1 g per batch (yield 60%) and delivering well-defined polymers (Mn = 3,700-14,600; Đ = 1.05-1.41), this non-toxic, robust and scalable approach shows that pressure can unlock new frontiers in sustainable polymer design.The included data present the results of size-exclusion chromatography (SEC), DSC, MALDI TOFF and NMR measurements. They were collected as part of the study of pressure-assisted ring-opening polymerization of γ-butyrolactone using a solvent-free protocol and 1,5,7-triazabicyclo[4.4.0]dec-5-ene as a catalyst under high-pressure conditions (up to 1000 MPa) at room temperature.</p
Research data for manuscript: Nanoscale dewetting and unpredictable dynamics of cyclic liquid in curved and rough nanochannels
No full textThe dataset include raw dielectric and calorimetric data consists of results collected for cyclic dimethylsila-17-crown-6 (DMS17C6) confined in anodic aluminum oxide mesopores with either constant (const-AAO) or modulated diameters (modul-AAO). We found a series of unexpected differences between both systems, i.e., different dynamics of confined liquid and Tg, reversible vs permanent confinement impact, different time-dependent behavior. Notably, wettability within the pores was found to be highly sensitive to curvature and roughness, leading to unexpected liquid behavior, such as trapping within surface asperities. These observations correlate with the permanent acceleration of structural relaxation dynamics, suggesting nanoscale dewetting despite apparent wetting at macroscopic scales. This discrepancy highlights the limitations of conventional contact angle measurements and underscores the necessity of nanoscale probes to accurately characterize interfacial interactions. The results also reveal the unique role of DMS17C6’s cyclic molecular topology in confinement dynamics, challenging the prevailing assumption that surface roughness universally suppresses interfacial effects. These findings provide new insights into nanoconfined liquid behavior, emphasizing the need to account for nanoscale curvature and roughness in theoretical models.</p
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Variations on the Author
Full text link“Variations on the Author” discusses two of Eduardo Coutinho’s recent films (Um Dia na Vida, from 2010, and Últimas Conversas, posthumously released in 2015) and their contribution to the general question of documentary authorship. The director’s filmography is characterized by a consistent yet self-effacing form of authorial self-inscription: Coutinho often features as an interviewer that rather than express opinions propels discourses; an interviewer that is good at listening. This mode of self-inscription characterizes him as an author who is not expressive but who is nonetheless markedly present on the screen. In Um Dia na Vida, however, Coutinho is completely absent form the image, while Últimas Conversas, on the contrary, includes a confessional prologue that moves the director from the margins to the center of his films. This article examines the ways in which these works stand out in the filmography of a director who offers new insights into the notion of cinematic authorship
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