作者：
Sola, MiquelDuran, MiquelPoater, JordiUniv Girona
Inst Quim Computac & Catalisi IQCC C Maria Aurelia Capmany 69 Girona 17003 Catalonia Spain Univ Girona
Dept Quim C Maria Aurelia Capmany 69 Girona 17003 Catalonia Spain Univ Barcelona
Dept Quim Inorgan & Organ Marti i Franques 1-11 Barcelona 08028 Catalonia Spain Univ Barcelona
IQTCUB Marti i Franques 1-11 Barcelona 08028 Catalonia Spain ICREA
Pg Lluis Companys 23 Barcelona 08010 Spain
A recent paper (Phys. Chem. Chem. Phys. 2020, 22:22,459) shows that the energy components of the extended transition state energy decomposition analysis (ETS-EDA) are path functions, and therefore, they are not unique...
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A recent paper (Phys. Chem. Chem. Phys. 2020, 22:22,459) shows that the energy components of the extended transition state energy decomposition analysis (ETS-EDA) are path functions, and therefore, they are not uniquely defined. In this work, we apply the ETS-EDA to analyse all possible dissociation paths of the water tetramer to four free water molecules. Our results confirm that the energy components of the ETS-EDA are path functions. However, they also show that differences among energy components obtained for the different paths are relatively small, and therefore, we conclude that the information obtained from an ETS-EDA can be used to discuss the nature of chemical bonds and analyse the origin of isomerization energies and energy barriers. However, if a given process can be attained by means of different and chemically reasonable paths, we recommend to perform the ETS-EDA of a given reaction for all different paths to confirm that energy components of the ETS-EDA do not differ very much from one path to another.
An efficient reanalysis assisted optimization method is proposed for variable-stiffness composite design. The contour lines of functions can be used to describe fiber paths by using newly developed path functions. The...
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An efficient reanalysis assisted optimization method is proposed for variable-stiffness composite design. The contour lines of functions can be used to describe fiber paths by using newly developed path functions. The parameters of path functions are used as design variables, and the initial objective function is evaluated by using Finite Element Method (FEM). The variable-stiffness composite laminate is formulated using FEM based on Mindlin shell theory. Manufacturing constraints are considered by examining the curvature and parallelism of fiber paths, therefore, the optimal solutions should be manufacturable. In order to improve the efficiency of optimization, reanalysis methods are employed instead of popular surrogate models. Compared with the Surrogate Assisted Optimization (SAO), the advantage of reanalysis is that the error can be well controlled, thus the accuracy of optimization should be improved significantly. Two numerical examples are used to verify the performance of the proposed method. The comparison with the linear variation fiber orientation angles shows that the proposed method obtains better solutions by considering the manufacturing constraints simultaneously. (C) 2016 Elsevier Ltd. All rights reserved.
The current work presents a preliminary study on the types and models of industrial programming, These techniqies allowed us to desing a controller for positioning and trajectory functions of a didactic anthropomorphi...
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ISBN:
(纸本)9781479927227
The current work presents a preliminary study on the types and models of industrial programming, These techniqies allowed us to desing a controller for positioning and trajectory functions of a didactic anthropomorphic robot arm. This design is based on a real kinematic model;furthermore, the system of the controller and robot ilustrate the basics of industrial robotics and become teaching tools at the undergraduate level.
This article has two aims: we first test the applicability of Talmy's typology for describing the cross-linguistic encoding of directed motion with Norwegian and Bulgarian. Theoretically, these languages belong to...
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This article has two aims: we first test the applicability of Talmy's typology for describing the cross-linguistic encoding of directed motion with Norwegian and Bulgarian. Theoretically, these languages belong to the same group of satellite-framed languages. However, we show that they differ in their preferred strategies. Norwegian prefers an elaborate prepositional inventory and Bulgarian employs a rich verbal lexicon. We also test whether Bulgarian L2 speakers of Norwegian follow the L1 strategy in describing directed motion. We find no evidence of transfer in L2 speaker responses, which suggests target language thinking-for-speaking patterns.
In this paper we consider decompositions of a positive dual-minor Boolean function f into f = f(1)f(2),...,f(k), where all f, are positive and self-dual. It is shown that the minimum k having such a decomposition equa...
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In this paper we consider decompositions of a positive dual-minor Boolean function f into f = f(1)f(2),...,f(k), where all f, are positive and self-dual. It is shown that the minimum k having such a decomposition equals the chromatic number of a graph associated with f, and the problem of deciding whether a decomposition of size k exists is co-NP-hard, for k greater than or equal to 2. We also consider the canonical decomposition of f and show that the complexity of finding a canonical decomposition is equivalent to deciding whether two positive Boolean functions are mutually dual. Finally, for the class of path functions including the class of positive read-once functions, we show that the sizes of minimum decompositions and minimum canonical decompositions are equal, and present a polynomial total time algorithm to generate all minimal canonical decompositions. (C) 1999 Elsevier Science B.V. All rights reserved.
The differential forms of heat and work, owing to their dependence upon parameters characterizing the interaction between system and environment (and not only upon the state functions of the system), differ basically ...
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The differential forms of heat and work, owing to their dependence upon parameters characterizing the interaction between system and environment (and not only upon the state functions of the system), differ basically from the usual non-exact differentials. The main aim of this paper is to examine these differences considering quasi-static irreversible processes with the uniformity of internal temperature and pressure. Besides, the specific heat is defined referring only to the properties of the system and to the path of the process and not to the actual heat transfer.
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