The role of initial and final states in molecular spectroscopies

2019 ◽  
Vol 21 (24) ◽  
pp. 12730-12747 ◽  
Author(s):  
Tino Kirchhuebel ◽  
Oliver L. A. Monti ◽  
Toshiaki Munakata ◽  
Satoshi Kera ◽  
Roman Forker ◽  
...  

Interpreting experimental spectra of thin films of organic semiconductors is challenging, and understanding the relationship between experimental data obtained by different spectroscopic techniques requires a careful consideration of the initial and final states for each process.

Agriculture ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 157
Author(s):  
Jean Trap ◽  
Patricia Mahafaka Ranoarisoa ◽  
Usman Irshad ◽  
Claude Plassard

Plants evolve complex interactions with diverse soil mutualist organisms to enhance P mobilization from the soil. These strategies are particularly important when P is poorly available. It is still unclear how the soil P source (e.g., mineral P versus recalcitrant organic P) and its mobility in the soil (high or low) affect soil mutualist biological (ectomycorrhizal fungi, bacteria and bacterial-feeding nematodes) richness—plant P acquisition relationships. Using a set of six microcosm experiments conducted in growth chamber across contrasting P situations, we tested the hypothesis that the relationship between the increasing addition of soil mutualist organisms in the rhizosphere of the plant and plant P acquisition depends on P source and mobility. The highest correlation (R2 = 0.70) between plant P acquisition with soil rhizosphere biological richness was found in a high P-sorbing soil amended with an organic P source. In the five other situations, the relationships became significant either in soil conditions, with or without mineral P addition, or when the P source was supplied as organic P in the absence of soil, although with a low correlation coefficient (0.09 < R2 < 0.15). We thus encourage the systematic and careful consideration of the form and mobility of P in the experimental trials that aim to assess the role of biological complexity on plant P nutrition.


1985 ◽  
Vol 229 (3) ◽  
pp. 833-837 ◽  
Author(s):  
A Ghazi

The rate of respiration in mitochondria is not a unique function of the protonmotive force, depending on whether the protonmotive force is varied by addition of ADP or uncouplers. This result has been generally considered to contradict the chemiosmotic theory. Recently, O'Shea & Chappell [Biochem. J. (1984) 219, 401-404] claimed that this observation can be reconciled with the chemiosmotic theory, provided only that the proton conductance of the membrane is different in the presence of ADP or uncouplers. This hypothesis is shown here to be necessary but not sufficient to account for the experimental data and the reason for the contradiction between this recent interpretation and earlier interpretations is pointed out.


Author(s):  
Gregg Jaeger

Heisenberg offered an interpretation of the quantum state which made use of a quantitative version of an earlier notion, , of Aristotle by both referring to it using its Latin name, potentia , and identifying its qualitative aspect with . The relationship between this use and Aristotle's notion was not made by Heisenberg in full detail, beyond noting their common character: that of signifying the system's objective capacity to be found later to possess a property in actuality. For such actualization, Heisenberg required measurement to have taken place, an interaction with external systems that disrupts the otherwise independent, natural evolution of the quantum system. The notion of state actualization was later taken up by others, including Shimony, in the search for a law-like measurement process. Yet, the relation of quantum potentiality to Aristotle's original notion has been viewed as mainly terminological, even by those who used it thus. Here, I reconsider the relation of Heisenberg's notion to Aristotle's and show that it can be explicated in greater specificity than Heisenberg did. This is accomplished through the careful consideration of the role of potentia in physical causation and explanation, and done in order to provide a fuller understanding of this aspect of Heisenberg's approach to quantum mechanics. Most importantly, it is pointed out that Heisenberg's requirement of an external intervention during measurement that disrupts the otherwise independent, natural evolution of the quantum system is in accord with Aristotle's characterization of spontaneous causation. Thus, the need for a teleological understanding of the actualization of potentia, an often assumed requirement that has left this fundamental notion neglected, is seen to be spurious. This article is part of the themed issue ‘Second quantum revolution: foundational questions’.


2004 ◽  
Vol 57 (5) ◽  
pp. 345-384 ◽  
Author(s):  
William L Oberkampf ◽  
Timothy G Trucano ◽  
Charles Hirsch

Developers of computer codes, analysts who use the codes, and decision makers who rely on the results of the analyses face a critical question: How should confidence in modeling and simulation be critically assessed? Verification and validation (V&V) of computational simulations are the primary methods for building and quantifying this confidence. Briefly, verification is the assessment of the accuracy of the solution to a computational model. Validation is the assessment of the accuracy of a computational simulation by comparison with experimental data. In verification, the relationship of the simulation to the real world is not an issue. In validation, the relationship between computation and the real world, ie, experimental data, is the issue. This paper presents our viewpoint of the state of the art in V&V in computational physics. (In this paper we refer to all fields of computational engineering and physics, eg, computational fluid dynamics, computational solid mechanics, structural dynamics, shock wave physics, computational chemistry, etc, as computational physics.) We describe our view of the framework in which predictive capability relies on V&V, as well as other factors that affect predictive capability. Our opinions about the research needs and management issues in V&V are very practical: What methods and techniques need to be developed and what changes in the views of management need to occur to increase the usefulness, reliability, and impact of computational physics for decision making about engineering systems? We review the state of the art in V&V over a wide range of topics, for example, prioritization of V&V activities using the Phenomena Identification and Ranking Table (PIRT), code verification, software quality assurance (SQA), numerical error estimation, hierarchical experiments for validation, characteristics of validation experiments, the need to perform nondeterministic computational simulations in comparisons with experimental data, and validation metrics. We then provide an extensive discussion of V&V research and implementation issues that we believe must be addressed for V&V to be more effective in improving confidence in computational predictive capability. Some of the research topics addressed are development of improved procedures for the use of the PIRT for prioritizing V&V activities, the method of manufactured solutions for code verification, development and use of hierarchical validation diagrams, and the construction and use of validation metrics incorporating statistical measures. Some of the implementation topics addressed are the needed management initiatives to better align and team computationalists and experimentalists in conducting validation activities, the perspective of commercial software companies, the key role of analysts and decision makers as code customers, obstacles to the improved effectiveness of V&V, effects of cost and schedule constraints on practical applications in industrial settings, and the role of engineering standards committees in documenting best practices for V&V. There are 207 references cited in this review article.


2017 ◽  
Vol 90 (2) ◽  
pp. 149-171 ◽  
Author(s):  
James P. Spillane ◽  
Matthew Shirrell ◽  
Tracy M. Sweet

Although the physical arrangement of workspaces can both constrain and enable interactions among organizational members, sociological research in education has not extensively examined the role of physical proximity in determining work-related social ties among school staff. Using social network analysis, this article explores the relationship between physical proximity and instructional advice seeking among school staff in all 14 elementary schools in one U.S. school district over four years. Results show that school staff whose workspaces are located closer to one another, and whose paths likely cross more frequently in their day-to-day work within the school building, are more likely to talk with one another about their work. Findings argue for more careful consideration when assigning school staff to workspaces, as the physical proximity of school staff appears to play a significant role in who talks to whom about instruction.


2010 ◽  
Vol 1278 ◽  
Author(s):  
J. Morales ◽  
R. Bernal ◽  
C. Cruz-Vazquez ◽  
E.G. Salcido-Romero ◽  
V.M. Castaño

AbstractDiamond thin films were deposited onto Si (100) substrates using liquid a solution of water and acetone, ethanol, methanol and commercial Tequila as precursors by the Pulsed Liquid Injection Chemical Vapor Deposition (PLICVD) technique. Temperature was varied from 550 °C to 850 °C. In this work we attempted to find a crystal diameter dependence on temperature and pressure from the experimental data. The goal in this work is to found a function that can be adjusted to the experimental data.


Author(s):  
Mikhail Voropaev ◽  
Svetlana Kuchkareva

We consider the concept of educational design as a tool that allows students to control communication. The second main task is the selection of a diagnostic tool that allows to evaluate the pedagogical efficiency of this control. We suggest that educational design should be based on reasonable technological solutions (i. e. on formalized, reproducible methods of activity), as well as allow the management of non-pedagogical (or partially pedagogical) objects and phenomena. One of these phenomena is the concept of communication. We present the substantiation of the criteria of the nature of teaching and the role of younger students in communication relations, which correspond to the peculiarities of educational design – first of all, adaptability and complexity. We describe the diagnostics of younger students’ communication complex and give information about its approbation. We present the analysis of the experimental data, including the analysis of the relationship of communicative skills components of younger students, which are specific for educational design.


Author(s):  
Angelica Jasper ◽  
Taylor Doty ◽  
Nathan Sepich ◽  
Michael C. Dorneich ◽  
Stephen B. Gilbert ◽  
...  

Characteristics of a virtual reality user are known to affect cybersickness, but the specific role of individual differences, such as personality, is largely unknown. This study addressed this gap through examination of subjective recall survey data relating to experiences in virtual reality, including severity of cybersickness symptoms, cybersickness recovery time, and personality. Mediational structural equation modeling on data from 203 participants who used virtual reality at least once per month indicated that extraversion, agreeableness, and conscientiousness were associated with cybersickness severity and that severity was associated with cybersickness recovery time. Further, cybersickness severity fully mediated the relationship between personality and recovery time. These findings highlight the potential relationship between individual differences in personality and suggest further investigation into cybersickness with experimental data and validated measures.


RSC Advances ◽  
2016 ◽  
Vol 6 (37) ◽  
pp. 30813-30823 ◽  
Author(s):  
Sergio Battiato ◽  
Maria M. Giangregorio ◽  
Maria R. Catalano ◽  
Raffaella Lo Nigro ◽  
Maria Losurdo ◽  
...  

NiO thin films were grown through MOCVD on quartz and LaAlO3 (001) single crystal substrates. The relationship between the precursor/substrate nature and film properties allowed to define the best conditions to grow good quality NiO films.


1991 ◽  
Vol 231 ◽  
Author(s):  
Robert L. White ◽  
Bruce M. Clemens

AbstractWe have extended the Neél model of surface anisotropy in b.c.c. crystals to include next nearest neighbor interaction. Fitting the experimental data for Fe (001) and (110) surfaces leads to some pradoxes which cast doubt on the Neél surface anisotropy as the dominant source of surface anisotropy in thin films.


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