Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Computational tool to support design of DAC Converter model AD7528 with the object code in XML

Based on literature review, electronic systems design employ largely top-down methodology. The top-down methodology is vital for success in the synthesis and implementation of electronic systems. In this context, this paper presents a new computational tool, named BD2XML, to support electronic systems design. From a block diagram system of mixed-signal is generated object code in XML markup language. XML language is interesting because it has great flexibility and readability. The BD2XML was developed with object-oriented paradigm. It was used the AD7528 converter modeled in MATLAB / Simulink as a case study. The MATLAB / Simulink was chosen as a target due to its wide dissemination in academia and industry. From this case study it is possible to demonstrate the functionality of the BD2XML and make it a reflection on the design challenges. Therefore, an automatic tool for electronic systems design reduces the time and costs of the design.

Engineering Computational Emotion - A Reference Model for Emotion in Artificial Systems

Emotion is generally argued to be an influence on the behavior of life systems, largely concerning flexibility and adaptivity. The way in which life systems acts in response to a particular situations of the environment, has revealed the decisive and crucial importance of this feature in the success of behaviors. And this source of inspiration has influenced the way of thinking artificial systems. During the last decades, artificial systems have undergone such an evolution that each day more are integrated in our daily life. They have become greater in complexity, and the subsequent effects are related to an increased demand of systems that ensure resilience, robustness, availability, security or safety among others. All of them questions that raise quite a fundamental challenges in control design. This thesis has been developed under the framework of the Autonomous System project, a.k.a the ASys-Project. Short-term objectives of immediate application are focused on to design improved systems, and the approaching of intelligence in control strategies. Besides this, long-term objectives underlying ASys-Project concentrate on high order capabilities such as cognition, awareness and autonomy. This thesis is placed within the general fields of Engineery and Emotion science, and provides a theoretical foundation for engineering and designing computational emotion for artificial systems. The starting question that has grounded this thesis aims the problem of emotion--based autonomy. And how to feedback systems with valuable meaning has conformed the general objective. Both the starting question and the general objective, have underlaid the study of emotion, the influence on systems behavior, the key foundations that justify this feature in life systems, how emotion is integrated within the normal operation, and how this entire problem of emotion can be explained in artificial systems. By assuming essential differences concerning structure, purpose and operation between life and artificial systems, the essential motivation has been the exploration of what emotion solves in nature to afterwards analyze analogies for man--made systems. This work provides a reference model in which a collection of entities, relationships, models, functions and informational artifacts, are all interacting to provide the system with non-explicit knowledge under the form of emotion-like relevances. This solution aims to provide a reference model under which to design solutions for emotional operation, but related to the real needs of artificial systems. The proposal consists of a multi-purpose architecture that implement two broad modules in order to attend: (a) the range of processes related to the environment affectation, and (b) the range or processes related to the emotion perception-like and the higher levels of reasoning. This has required an intense and critical analysis beyond the state of the art around the most relevant theories of emotion and technical systems, in order to obtain the required support for those foundations that sustain each model. The problem has been interpreted and is described on the basis of AGSys, an agent assumed with the minimum rationality as to provide the capability to perform emotional assessment. AGSys is a conceptualization of a Model-based Cognitive agent that embodies an inner agent ESys, the responsible of performing the emotional operation inside of AGSys. The solution consists of multiple computational modules working federated, and aimed at conforming a mutual feedback loop between AGSys and ESys. Throughout this solution, the environment and the effects that might influence over the system are described as different problems. While AGSys operates as a common system within the external environment, ESys is designed to operate within a conceptualized inner environment. And this inner environment is built on the basis of those relevances that might occur inside of AGSys in the interaction with the external environment. This allows for a high-quality separate reasoning concerning mission goals defined in AGSys, and emotional goals defined in ESys. This way, it is provided a possible path for high-level reasoning under the influence of goals congruence. High-level reasoning model uses knowledge about emotional goals stability, letting this way new directions in which mission goals might be assessed under the situational state of this stability. This high-level reasoning is grounded by the work of MEP, a model of emotion perception that is thought as an analogy of a well-known theory in emotion science. The work of this model is described under the operation of a recursive-like process labeled as R-Loop, together with a system of emotional goals that are assumed as individual agents. This way, AGSys integrates knowledge that concerns the relation between a perceived object, and the effect which this perception induces on the situational state of the emotional goals. This knowledge enables a high-order system of information that provides the sustain for a high-level reasoning. The extent to which this reasoning might be approached is just delineated and assumed as future work. This thesis has been studied beyond a long range of fields of knowledge. This knowledge can be structured into two main objectives: (a) the fields of psychology, cognitive science, neurology and biological sciences in order to obtain understanding concerning the problem of the emotional phenomena, and (b) a large amount of computer science branches such as Autonomic Computing (AC), Self-adaptive software, Self-X systems, Model Integrated Computing (MIC) or the paradigm of models@runtime among others, in order to obtain knowledge about tools for designing each part of the solution. The final approach has been mainly performed on the basis of the entire acquired knowledge, and described under the fields of Artificial Intelligence, Model-Based Systems (MBS), and additional mathematical formalizations to provide punctual understanding in those cases that it has been required. This approach describes a reference model to feedback systems with valuable meaning, allowing for reasoning with regard to (a) the relationship between the environment and the relevance of the effects on the system, and (b) dynamical evaluations concerning the inner situational state of the system as a result of those effects. And this reasoning provides a framework of distinguishable states of AGSys derived from its own circumstances, that can be assumed as artificial emotion.

Investigation of a binding model for anti-cancer cyclohexadienones by computational chemistry and crystallography

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Coupling of Chemical Kinetics with Computational Fluid Dynamics in a Three-Dimensional Engine Model

The role of computer modeling has grown recently to integrate itself as an inseparable tool to experimental studies for the optimization of automotive engines and the development of future fuels. Traditionally, computer models rely on simplified global reaction steps to simulate the combustion and pollutant formation inside the internal combustion engine. With the current interest in advanced combustion modes and injection strategies, this approach depends on arbitrary adjustment of model parameters that could reduce credibility of the predictions. The purpose of this study is to enhance the combustion model of KIVA, a computational fluid dynamics code, by coupling its fluid mechanics solution with detailed kinetic reactions solved by the chemistry solver, CHEMKIN. As a result, an engine-friendly reaction mechanism for n-heptane was selected to simulate diesel oxidation. Each cell in the computational domain is considered as a perfectly-stirred reactor which undergoes adiabatic constant- volume combustion. The model was applied to an ideally-prepared homogeneous- charge compression-ignition combustion (HCCI) and direct injection (DI) diesel combustion. Ignition and combustion results show that the code successfully simulates the premixed HCCI scenario when compared to traditional combustion models. Direct injection cases, on the other hand, do not offer a reliable prediction mainly due to the lack of turbulent-mixing model, inherent in the perfectly-stirred reactor formulation. In addition, the model is sensitive to intake conditions and experimental uncertainties which require implementation of enhanced predictive tools. It is recommended that future improvements consider turbulent-mixing effects as well as optimization techniques to accurately simulate actual in-cylinder process with reduced computational cost. Furthermore, the model requires the extension of existing fuel oxidation mechanisms to include pollutant formation kinetics for emission control studies.

Orchestration of multiscale model for computational oncology

Cancer is a challenging disease that involves multiple types of biological interactions in different time and space scales. Often computational modelling has been facing problems that, in the current technology level, is impracticable to represent in a single space-time continuum. To handle this sort of problems, complex orchestrations of multiscale models is frequently done. PRIMAGE is a large EU project that aims to support personalized childhood cancer diagnosis and prognosis. The goal is to do so predicting the growth of the solid tumour using multiscale in-silico technologies. The project proposes an open cloud-based platform to support decision making in the clinical management of paediatric cancers. The orchestration of predictive models is in general complex and would require a software framework that support and facilitate such task. The present work, proposes the development of an updated framework, referred herein as the VPH-HFv3, as a part of the PRIMAGE project. This framework, a complete re-writing with respect to the previous versions, aims to orchestrate several models, which are in concurrent development, using an architecture as simple as possible, easy to maintain and with high reusability. This sort of problem generally requires unfeasible execution times. To overcome this problem was developed a strategy of particularisation, which maps the upper-scale model results into a smaller number and homogenisation which does the inverse way and analysed the accuracy of this approach.

Computational evaluation of flexural toughness of FRC and fracture properties of plain concrete

In this paper, a computational tool concerning the computation of flexural and fracture toughness of cement based composites is presented. Firstly, RILEM`s (Reunion Internationale des Laboratoires d`Essais de Materiaux) recommendations related to the analysis of FRC in three-point bend tests are discussed in their relevant aspects regarding the computational implementations. The determination of other mechanical properties such as the Young modulus has been added to the program. Taking this into account, a new formulation based on displacements is used. In the second part of the paper, the determination of fracture properties of concrete, such as the fracture energy, G(F) , and the fracture toughness, K-IC(S), is discussed regarding the computational strategies used in the implementations. Several features whereby anterior data can be reanalyzed, obtained from other standards and recommendations, have been incorporated into the program, therefore allowing comparative studies and back analysis activities.

A transient three-dimensional heat transfer model of the human body

The objective of this work is to develop an improved model of the human thermal system. The features included are important to solve real problems: 3D heat conduction, the use of elliptical cylinders to adequately approximate body geometry, the careful representation of tissues and important organs, and the flexibility of the computational implementation. Focus is on the passive system, which is composed by 15 cylindrical elements and it includes heat transfer between large arteries and veins. The results of thermal neutrality and transient simulations are in excellent agreement with experimental data, indicating that the model represents adequately the behavior of the human thermal system. (C) 2009 Elsevier Ltd. All rights reserved.

Simulation of the Barkhausen Noise using random field Ising model with long-range interaction

We present a method to simulate the Magnetic Barkhausen Noise using the Random Field Ising Model with magnetic long-range interaction. The method allows calculating the magnetic flux density behavior in particular sections of the lattice reticule. The results show an internal demagnetizing effect that proceeds from the magnetic long-range interactions. This demagnetizing effect induces the appearing of a magnetic pattern in the region of magnetic avalanches. When compared with the traditional method, the proposed numerical procedure neatly reduces computational costs of simulation. (c) 2008 Published by Elsevier B.V.

Computational Method to Determine Reflected Ultrasonic Signals From Arbitrary-Geometry Targets

A computational method based on the impulse response and on the discrete representation computational concept is proposed for the determination of the echo responses from arbitrary-geometry targets. It is supposed that each point of the transducer aperture can be considered as a source radiating hemispherical waves to the reflector. The local interaction with each of the hemispherical waves at the reflector surface can be modeled as a plane wave impinging on a planar surface, using the respective reflection coefficient. The method is valid for all field regions and can be performed for any excitation waveform radiated from an arbitrary acoustic aperture. The effects of target geometry, position, and material on both the amplitude and the shape of the echo response are studied. The model is compared with experimental results obtained using broadband transducers together with plane and cylindrical concave rectangular reflectors (aluminum, brass, and acrylic), as well as a circular cavity placed on a plane surface, in a water medium. The method can predict the measured echoes accurately. This paper shows an improved approach of the method, considering the reflection coefficient for all incident hemispherical waves arriving at each point of the target surface.

A log-extended Weibull regression model

A bathtub-shaped failure rate function is very useful in survival analysis and reliability studies. The well-known lifetime distributions do not have this property. For the first time, we propose a location-scale regression model based on the logarithm of an extended Weibull distribution which has the ability to deal with bathtub-shaped failure rate functions. We use the method of maximum likelihood to estimate the model parameters and some inferential procedures are presented. We reanalyze a real data set under the new model and the log-modified Weibull regression model. We perform a model check based on martingale-type residuals and generated envelopes and the statistics AIC and BIC to select appropriate models. (C) 2009 Elsevier B.V. All rights reserved.

Two dimensional computational fluid dynamic models for waste stabilisation ponds

Traditional waste stabilisation pond (WSP) models encounter problems predicting pond performance because they cannot account for the influence of pond features, such as inlet structure or pond geometry, on fluid hydrodynamics. In this study, two dimensional (2-D) computational fluid dynamics (CFD) models were compared to experimental residence time distributions (RTD) from literature. In one of the-three geometries simulated, the 2-D CFD model successfully predicted the experimental RTD. However, flow patterns in the other two geometries were not well described due to the difficulty of representing the three dimensional (3-D) experimental inlet in the 2-D CFD model, and the sensitivity of the model results to the assumptions used to characterise the inlet. Neither a velocity similarity nor geometric similarity approach to inlet representation in 2-D gave results correlating with experimental data. However. it was shown that 2-D CFD models were not affected by changes in values of model parameters which are difficult to predict, particularly the turbulent inlet conditions. This work suggests that 2-D CFD models cannot be used a priori to give an adequate description of the hydrodynamic patterns in WSP. (C) 1998 Elsevier Science Ltd. All rights reserved.

Computational binding assays of antigenic peptides

Computer models can be combined with laboratory experiments for the efficient determination of (i) peptides that bind MHC molecules and (ii) T-cell epitopes. For maximum benefit, the use of computer models must be treated as experiments analogous to standard laboratory procedures. This requires the definition of standards and experimental protocols for model application. We describe the requirements for validation and assessment of computer models. The utility of combining accurate predictions with a limited number of laboratory experiments is illustrated by practical examples. These include the identification of T-cell epitopes from IDDM-, melanoma- and malaria-related antigens by combining computational and conventional laboratory assays. The success rate in determining antigenic peptides, each in the context of a specific HLA molecule, ranged from 27 to 71%, while the natural prevalence of MHC-binding peptides is 0.1-5%.

An assumption-driven case-specific model editor

A case sensitive intelligent model editor has been developed for constructing consistent lumped dynamic process models and for simplifying them using modelling assumptions. The approach is based on a systematic assumption-driven modelling procedure and on the syntax and semantics of process,models and the simplifying assumptions.