1,721,083 research outputs found
Modeling (100) hydrogen-induced platelets in silicon: a multiscale molecular dynamics approach
No full text"Learn-on-the-fly'': a hybrid classical and quantum-mechanical molecular dynamics simulation
No full textWe describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to similar to200 000 atoms
Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
No full textPartitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials
Full text linkPartition coefficients of light elements between the solid and liquid iron phases are crucial for uncovering the state and dynamics of the Earth’s core. As one of the major light element candidates, sulfur has attracted extensive interests for measuring its partitioning and phase behaviors over the last several decades, but the relevant experimental data under Earth’s core conditions are still scarce. In this study, using a toolkit consisting of electronic structure theory, high-accuracy machine learning potentials and rigorous free energy calculations, we establish an efficient and extendible framework for predicting complex phase behaviors of iron alloys under extreme conditions. As a first application of this framework, we predict the partition coefficients of sulfur over wide range of temperatures and pressures (from 4000 K, 150 GPa to 6000 K, 330 GPa), which are demonstrated to be in good agreement with previous experiments and ab initio simulations. After a continuous increase below ∼250 GPa, the partition coefficient is found to be around 0.75 ± 0.07 at higher pressures and are essentially temperature-independent. Given these predictions, the partitioning of sulfur is confirmed to be insufficient to account for the observed density jump across the Earth’s inner core boundary and its roles on the geodynamics of the Earth’s core should be minor
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
Superionic conductivity in the Li4C60 fulleride polymer
No full textLi4C60, one of the best representatives of lithium intercalated fullerides, features an unusual type of twodimensional
polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation
diffraction, 13C NMR, magic angle spinning, and Raman spectroscopy, show a monoclinic I2/m structure,
characterized by chains of _2+2_-cycloaddicted fullerenes, sideways connected by single C–C bonds. This
leads to the formation of polymeric layers, whose insulating nature, deduced from the NMR and Raman
spectra, denotes the complete localization of the electrons involved in the covalent bonds
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
Full text linkIn many complex molecular systems, the macroscopic ensemble’s properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition approaches. Discovering the relationships between local structural environments and the dynamical events originating from them would allow unveiling microscopic-level structure-dynamics relationships fundamental to understand the macroscopic behavior of complex systems. Here we show that, by coupling advanced structural (e.g. Smooth Overlap of Atomic Positions, SOAP) with local dynamical descriptors (e.g. Local Environment and Neighbor Shuffling, LENS) in a unique dataset, it is possible to improve both individual SOAP- and LENS-based analyses, obtaining a more complete characterization of the system under study. As representative examples, we use various molecular systems with diverse internal structural dynamics. On the one hand, we demonstrate how the combination of structural and dynamical descriptors facilitates decoupling relevant dynamical fluctuations from noise, overcoming the intrinsic limits of the individual analyses. Furthermore, machine learning approaches also allow extracting from such combined structural/dynamical dataset useful microscopic-level relationships, relating key local dynamical events (e.g. LENS fluctuations) occurring in the systems to the local structural (SOAP) environments they originate from. Given its abstract nature, we believe that such an approach will be useful in revealing hidden microscopic structure-dynamics relationships fundamental to rationalize the behavior of a variety of complex systems, not necessarily limited to the atomistic and molecular scales
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
Appropriate Similarity Measures for Author Cocitation Analysis
Full text linkWe provide a number of new insights into the methodological discussion about author cocitation analysis. We first argue that the use of the Pearson correlation for measuring the similarity between authors’ cocitation profiles is not very satisfactory. We then discuss what kind of similarity measures may be used as an alternative to the Pearson correlation. We consider three similarity measures in particular. One is the well-known cosine. The other two similarity measures have not been used before in the bibliometric literature. Finally, we show by means of an example that our findings have a high practical relevance.information science;Pearson correlation;cosine;similarity measure;author cocitation analysis
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