High-resolution computer simulations of stacking of weak bases using a transient pH boundary in capillary electrophoresis. 1. Concept and impact of sample ionic strength

The dynamics of focusing weak bases using a transient pH boundary was examined via high-resolution computer simulation software. Emphasis was placed on the mechanism and impact that the presence of salt, namely, NaCl, has on the ability to focus weak bases. A series of weak bases with mobilities ranging from 5 x 10(-9) to 30 x 10(-9) m2/V x s and pKa values between 3.0 and 7.5 were examined using a combination of 65.6 mM formic acid, pH 2.85, for the separation electrolyte, and 65.6 mM formic acid, pH 8.60, for the sample matrix. Simulation data show that it is possible to focus weak bases with a pKa value similar to that of the separation electrolyte, but it is restricted to weak bases having an electrophoretic mobility of 20 x 10(-9) m2/V x s or quicker. This mobility range can be extended by the addition of NaCl, with 50 mM NaCl allowing stacking of weak bases down to a mobility of 15 x 10(-9) m2/V x s and 100 mM extending the range to 10 x 10(-9) m2/V x s. The addition of NaCl does not adversely influence focusing of more mobile bases, but does prolong the existence of the transient pH boundary. This allows analytes to migrate extensively through the capillary as a single focused band around the transient pH boundary until the boundary is dissipated. This reduces the length of capillary that is available for separation and, in extreme cases, causes multiple analytes to be detected as a single highly efficient peak.

Charge induced enhancement of adsorption for hydrogen storage materials

The rising concerns about environmental pollution and global warming have facilitated research interest in hydrogen energy as an alternative energy source. To apply hydrogen for transportations, several issues have to be solved, within which hydrogen storage is the most critical problem. Lots of materials and devices have been developed; however, none is able to meet the DOE storage target. The primary issue for hydrogen physisorption is a weak interaction between hydrogen and the surface of solid materials, resulting negligible adsorption at room temperature. To solve this issue, there is a need to increase the interaction between the hydrogen molecules and adsorbent surface. In this study, intrinsic electric dipole is investigated to enhance the adsorption energy. The results from the computer simulation of single ionic compounds with hydrogen molecules to form hydrogen clusters showed that electrical charge of substances plays an important role in generation of attractive interaction with hydrogen molecules. In order to further examine the effects of static interaction on hydrogen adsorption, activated carbon with a large surface area was impregnated with various ionic salts including LiCl, NaCl, KCl, KBr, and NiCl and their performance for hydrogen storage was evaluated by using a volumetric method. Corresponding computer simulations have been carried out by using DFT (Density Functional Theory) method combined with point charge arrays. Both experimental and computational results prove that the adsorption capacity of hydrogen and its interaction with the solid materials increased with electrical dipole moment. Besides the intrinsic dipole, an externally applied electric field could be another means to enhance hydrogen adsorption. Hydrogen adsorption under an applied electric field was examined by using porous nickel foil as electrodes. Electrical signals showed that adsorption capacity increased with the increasing of gas pressure and external electric voltage. Direct measurement of the amount of hydrogen adsorption was also carried out with porous nickel oxides and magnesium oxides using the piezoelectric material PMN-PT as the charge supplier due to the pressure. The adsorption enhancement from the PMN-PT generated charges is obvious at hydrogen pressure between 0 and 60 bars, where the hydrogen uptake is increased at about 35% for nickel oxide and 25% for magnesium oxide. Computer simulation reveals that under the external electric field, the electron cloud of hydrogen molecules is pulled over to the adsorbent site and can overlap with the adsorbent electrons, which in turn enhances the adsorption energy Experiments were also carried out to examine the effects of hydrogen spillover with charge induced enhancement. The results show that the overall storage capacity in nickel oxide increased remarkably by a factor of 4.

Parameter estimation for transformer modeling

Large Power transformers, an aging and vulnerable part of our energy infrastructure, are at choke points in the grid and are key to reliability and security. Damage or destruction due to vandalism, misoperation, or other unexpected events is of great concern, given replacement costs upward of $2M and lead time of 12 months. Transient overvoltages can cause great damage and there is much interest in improving computer simulation models to correctly predict and avoid the consequences. EMTP (the Electromagnetic Transients Program) has been developed for computer simulation of power system transients. Component models for most equipment have been developed and benchmarked. Power transformers would appear to be simple. However, due to their nonlinear and frequency-dependent behaviors, they can be one of the most complex system components to model. It is imperative that the applied models be appropriate for the range of frequencies and excitation levels that the system experiences. Thus, transformer modeling is not a mature field and newer improved models must be made available. In this work, improved topologically-correct duality-based models are developed for three-phase autotransformers having five-legged, three-legged, and shell-form cores. The main problem in the implementation of detailed models is the lack of complete and reliable data, as no international standard suggests how to measure and calculate parameters. Therefore, parameter estimation methods are developed here to determine the parameters of a given model in cases where available information is incomplete. The transformer nameplate data is required and relative physical dimensions of the core are estimated. The models include a separate representation of each segment of the core, including hysteresis of the core, λ-i saturation characteristic, capacitive effects, and frequency dependency of winding resistance and core loss. Steady-state excitation, and de-energization and re-energization transients are simulated and compared with an earlier-developed BCTRAN-based model. Black start energization cases are also simulated as a means of model evaluation and compared with actual event records. The simulated results using the model developed here are reasonable and more correct than those of the BCTRAN-based model. Simulation accuracy is dependent on the accuracy of the equipment model and its parameters. This work is significant in that it advances existing parameter estimation methods in cases where the available data and measurements are incomplete. The accuracy of EMTP simulation for power systems including three-phase autotransformers is thus enhanced. Theoretical results obtained from this work provide a sound foundation for development of transformer parameter estimation methods using engineering optimization. In addition, it should be possible to refine which information and measurement data are necessary for complete duality-based transformer models. To further refine and develop the models and transformer parameter estimation methods developed here, iterative full-scale laboratory tests using high-voltage and high-power three-phase transformer would be helpful.

Dynamic computer simulations of electrophoresis: three decades of active research

Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

Realistic Single Cell Modeling – from Experiment to Simulation

This tutorial gives a step by step explanation of how one uses experimental data to construct a biologically realistic multicompartmental model. Special emphasis is given on the many ways that this process can be imprecise. The tutorial is intended for both experimentalists who want to get into computer modeling and for computer scientists who use abstract neural network models but are curious about biological realistic modeling. The tutorial is not dependent on the use of a specific simulation engine, but rather covers the kind of data needed for constructing a model, how they are used, and potential pitfalls in the process.

How can computer simulations produce new knowledge?

It is often claimed that scientists can obtain new knowledge about nature by running computer simulations. How is this possible? I answer this question by arguing that computer simulations are arguments. This view parallels Norton’s argument view about thought experiments. I show that computer simulations can be reconstructed as arguments that fully capture the epistemic power of the simulations. Assuming the extended mind hypothesis, I furthermore argue that running the computer simulation is to execute the reconstructing argument. I discuss some objections and reject the view that computer simulations produce knowledge because they are experiments. I conclude by comparing thought experiments and computer simulations, assuming that both are arguments.

Making minimally invasive THR safe: conclusions from biomechanical simulation and analysis.

The use of smaller surgical incisions has become popularized for total hip arthroplasty (THR) because of the potential benefits of shorter recovery and improved cosmetic appearance. However, an increased incidence of serious complications has been reported. To minimize the risks of minimally invasive approaches to THR, we have developed an experimental approach which enables us to evaluate risk factors in these procedures through cadaveric simulations performed within the laboratory. During cadaveric hip replacement procedures performed via posterior and antero-lateral mini-incisions, pressures developed between the wound edges and the retractors were approximately double those recorded during conventional hip replacement using Charnley retractors (p < 0.01). In MIS procedures performed via the dual-incision approach, lack of direct visualisation of the proximal femur led to misalignment of broaches and implants with increased risk of cortical fracture during canal preparation and implant insertion. Cadaveric simulation of surgical procedures allows surgeons to measure variables affecting the technical success of surgery and to master new procedures without placing patients at risk.

Simulation of Drosophila circadian oscillations, mutations, and light responses by a model with VRI, PDP-1, and CLK.

A model of Drosophila circadian rhythm generation was developed to represent feedback loops based on transcriptional regulation of per, Clk (dclock), Pdp-1, and vri (vrille). The model postulates that histone acetylation kinetics make transcriptional activation a nonlinear function of [CLK]. Such a nonlinearity is essential to simulate robust circadian oscillations of transcription in our model and in previous models. Simulations suggest that two positive feedback loops involving Clk are not essential for oscillations, because oscillations of [PER] were preserved when Clk, vri, or Pdp-1 expression was fixed. However, eliminating positive feedback by fixing vri expression altered the oscillation period. Eliminating the negative feedback loop in which PER represses per expression abolished oscillations. Simulations of per or Clk null mutations, of per overexpression, and of vri, Clk, or Pdp-1 heterozygous null mutations altered model behavior in ways similar to experimental data. The model simulated a photic phase-response curve resembling experimental curves, and oscillations entrained to simulated light-dark cycles. Temperature compensation of oscillation period could be simulated if temperature elevation slowed PER nuclear entry or PER phosphorylation. The model makes experimental predictions, some of which could be tested in transgenic Drosophila.

Cellular dynamic simulator: an event driven molecular simulation environment for cellular physiology.

In this paper, we present the Cellular Dynamic Simulator (CDS) for simulating diffusion and chemical reactions within crowded molecular environments. CDS is based on a novel event driven algorithm specifically designed for precise calculation of the timing of collisions, reactions and other events for each individual molecule in the environment. Generic mesh based compartments allow the creation / importation of very simple or detailed cellular structures that exist in a 3D environment. Multiple levels of compartments and static obstacles can be used to create a dense environment to mimic cellular boundaries and the intracellular space. The CDS algorithm takes into account volume exclusion and molecular crowding that may impact signaling cascades in small sub-cellular compartments such as dendritic spines. With the CDS, we can simulate simple enzyme reactions; aggregation, channel transport, as well as highly complicated chemical reaction networks of both freely diffusing and membrane bound multi-protein complexes. Components of the CDS are generally defined such that the simulator can be applied to a wide range of environments in terms of scale and level of detail. Through an initialization GUI, a simple simulation environment can be created and populated within minutes yet is powerful enough to design complex 3D cellular architecture. The initialization tool allows visual confirmation of the environment construction prior to execution by the simulator. This paper describes the CDS algorithm, design implementation, and provides an overview of the types of features available and the utility of those features are highlighted in demonstrations.

Comparing the economic impacts of Asian integration by computational simulation analysis

The Geographical Simulation Model developed by IDE-JETRO (IDE-GSM) is a computer simulation model based on spatial economics. IDE-GSM enables us to predict the economic impacts of various trade and transport facilitation measures. Here, we mainly compare the prioritized projects of the Master Plan on ASEAN Connectivity (MPAC) and the Comprehensive Asia Development Plan (CADP). MPAC focus on specific hard or soft infrastructure projects that connect one ASEAN member state to another while the CADP emphasizes the importance of economic corridors or linkages between a large cluster and another cluster. As compared with MPAC projects, the simulation analysis shows that CADP projects have much larger positive impacts on ASEAN countries.

Simulation of a mechanical thrombectomy device based in the use of self-expandable stents for the blood clots extraction

Recently, we have presented some studies concerning the analysis, design and optimization of one experimental device developed in the UK - GPTAD - which has been designed to remove blood clots without the need to make contact with the clot itself, thereby potentially reducing the risk of problems such as downstream embolisation. Based on the idea of a modification of the previous device, in this work, we present a model based in the use of stents like the SolitaireTM FR, which is in contact with the clot itself. In the case of such devices, the stent is self-expandable and the extraction of the blood clot is faciliatated by the stent, which must be inside the clot. Such stents are generally inserted in position by using the guidewire inserted into the catheter. This type of modeling could potentially be useful in showing how the blood clot is moved by the various different forces involved. The modelling has been undertaken by analyzing the resistances, compliances and inertances effects. We model an artery and blood clot for range of forces for the guidewire. In each case we determine the interaction between blood clot, stent and artery.

Monte Carlo simulation of recrystallization

A Monte Carlo computer simulation technique, in which a continuum system is modeled employing a discrete lattice, has been applied to the problem of recrystallization. Primary recrystallization is modeled under conditions where the degree of stored energy is varied and nucleation occurs homogeneously (without regard for position in the microstructure). The nucleation rate is chosen as site saturated. Temporal evolution of the simulated microstructures is analyzed to provide the time dependence of the recrystallized volume fraction and grain sizes. The recrystallized volume fraction shows sigmoidal variations with time. The data are approximately fit by the Johnson-Mehl-Avrami equation with the expected exponents, however significant deviations are observed for both small and large recrystallized volume fractions. Under constant rate nucleation conditions, the propensity for irregular grain shapes is decreased and the density of two sided grains increases.

Contribución al estudio del criptoanálisis y diseño de los criptosistemas caóticos

The extraordinary increase of new information technologies, the development of Internet, the electronic commerce, the e-government, mobile telephony and future cloud computing and storage, have provided great benefits in all areas of society. Besides these, there are new challenges for the protection of information, such as the loss of confidentiality and integrity of electronic documents. Cryptography plays a key role by providing the necessary tools to ensure the safety of these new media. It is imperative to intensify the research in this area, to meet the growing demand for new secure cryptographic techniques. The theory of chaotic nonlinear dynamical systems and the theory of cryptography give rise to the chaotic cryptography, which is the field of study of this thesis. The link between cryptography and chaotic systems is still subject of intense study. The combination of apparently stochastic behavior, the properties of sensitivity to initial conditions and parameters, ergodicity, mixing, and the fact that periodic points are dense, suggests that chaotic orbits resemble random sequences. This fact, and the ability to synchronize multiple chaotic systems, initially described by Pecora and Carroll, has generated an avalanche of research papers that relate cryptography and chaos. The chaotic cryptography addresses two fundamental design paradigms. In the first paradigm, chaotic cryptosystems are designed using continuous time, mainly based on chaotic synchronization techniques; they are implemented with analog circuits or by computer simulation. In the second paradigm, chaotic cryptosystems are constructed using discrete time and generally do not depend on chaos synchronization techniques. The contributions in this thesis involve three aspects about chaotic cryptography. The first one is a theoretical analysis of the geometric properties of some of the most employed chaotic attractors for the design of chaotic cryptosystems. The second one is the cryptanalysis of continuos chaotic cryptosystems and finally concludes with three new designs of cryptographically secure chaotic pseudorandom generators. The main accomplishments contained in this thesis are: v Development of a method for determining the parameters of some double scroll chaotic systems, including Lorenz system and Chua’s circuit. First, some geometrical characteristics of chaotic system have been used to reduce the search space of parameters. Next, a scheme based on the synchronization of chaotic systems was built. The geometric properties have been employed as matching criterion, to determine the values of the parameters with the desired accuracy. The method is not affected by a moderate amount of noise in the waveform. The proposed method has been applied to find security flaws in the continuous chaotic encryption systems. Based on previous results, the chaotic ciphers proposed by Wang and Bu and those proposed by Xu and Li are cryptanalyzed. We propose some solutions to improve the cryptosystems, although very limited because these systems are not suitable for use in cryptography. Development of a method for determining the parameters of the Lorenz system, when it is used in the design of two-channel cryptosystem. The method uses the geometric properties of the Lorenz system. The search space of parameters has been reduced. Next, the parameters have been accurately determined from the ciphertext. The method has been applied to cryptanalysis of an encryption scheme proposed by Jiang. In 2005, Gunay et al. proposed a chaotic encryption system based on a cellular neural network implementation of Chua’s circuit. This scheme has been cryptanalyzed. Some gaps in security design have been identified. Based on the theoretical results of digital chaotic systems and cryptanalysis of several chaotic ciphers recently proposed, a family of pseudorandom generators has been designed using finite precision. The design is based on the coupling of several piecewise linear chaotic maps. Based on the above results a new family of chaotic pseudorandom generators named Trident has been designed. These generators have been specially designed to meet the needs of real-time encryption of mobile technology. According to the above results, this thesis proposes another family of pseudorandom generators called Trifork. These generators are based on a combination of perturbed Lagged Fibonacci generators. This family of generators is cryptographically secure and suitable for use in real-time encryption. Detailed analysis shows that the proposed pseudorandom generator can provide fast encryption speed and a high level of security, at the same time. El extraordinario auge de las nuevas tecnologías de la información, el desarrollo de Internet, el comercio electrónico, la administración electrónica, la telefonía móvil y la futura computación y almacenamiento en la nube, han proporcionado grandes beneficios en todos los ámbitos de la sociedad. Junto a éstos, se presentan nuevos retos para la protección de la información, como la suplantación de personalidad y la pérdida de la confidencialidad e integridad de los documentos electrónicos. La criptografía juega un papel fundamental aportando las herramientas necesarias para garantizar la seguridad de estos nuevos medios, pero es imperativo intensificar la investigación en este ámbito para dar respuesta a la demanda creciente de nuevas técnicas criptográficas seguras. La teoría de los sistemas dinámicos no lineales junto a la criptografía dan lugar a la ((criptografía caótica)), que es el campo de estudio de esta tesis. El vínculo entre la criptografía y los sistemas caóticos continúa siendo objeto de un intenso estudio. La combinación del comportamiento aparentemente estocástico, las propiedades de sensibilidad a las condiciones iniciales y a los parámetros, la ergodicidad, la mezcla, y que los puntos periódicos sean densos asemejan las órbitas caóticas a secuencias aleatorias, lo que supone su potencial utilización en el enmascaramiento de mensajes. Este hecho, junto a la posibilidad de sincronizar varios sistemas caóticos descrita inicialmente en los trabajos de Pecora y Carroll, ha generado una avalancha de trabajos de investigación donde se plantean muchas ideas sobre la forma de realizar sistemas de comunicaciones seguros, relacionando así la criptografía y el caos. La criptografía caótica aborda dos paradigmas de diseño fundamentales. En el primero, los criptosistemas caóticos se diseñan utilizando circuitos analógicos, principalmente basados en las técnicas de sincronización caótica; en el segundo, los criptosistemas caóticos se construyen en circuitos discretos u ordenadores, y generalmente no dependen de las técnicas de sincronización del caos. Nuestra contribución en esta tesis implica tres aspectos sobre el cifrado caótico. En primer lugar, se realiza un análisis teórico de las propiedades geométricas de algunos de los sistemas caóticos más empleados en el diseño de criptosistemas caóticos vii continuos; en segundo lugar, se realiza el criptoanálisis de cifrados caóticos continuos basados en el análisis anterior; y, finalmente, se realizan tres nuevas propuestas de diseño de generadores de secuencias pseudoaleatorias criptográficamente seguros y rápidos. La primera parte de esta memoria realiza un análisis crítico acerca de la seguridad de los criptosistemas caóticos, llegando a la conclusión de que la gran mayoría de los algoritmos de cifrado caóticos continuos —ya sean realizados físicamente o programados numéricamente— tienen serios inconvenientes para proteger la confidencialidad de la información ya que son inseguros e ineficientes. Asimismo una gran parte de los criptosistemas caóticos discretos propuestos se consideran inseguros y otros no han sido atacados por lo que se considera necesario más trabajo de criptoanálisis. Esta parte concluye señalando las principales debilidades encontradas en los criptosistemas analizados y algunas recomendaciones para su mejora. En la segunda parte se diseña un método de criptoanálisis que permite la identificaci ón de los parámetros, que en general forman parte de la clave, de algoritmos de cifrado basados en sistemas caóticos de Lorenz y similares, que utilizan los esquemas de sincronización excitador-respuesta. Este método se basa en algunas características geométricas del atractor de Lorenz. El método diseñado se ha empleado para criptoanalizar eficientemente tres algoritmos de cifrado. Finalmente se realiza el criptoanálisis de otros dos esquemas de cifrado propuestos recientemente. La tercera parte de la tesis abarca el diseño de generadores de secuencias pseudoaleatorias criptográficamente seguras, basadas en aplicaciones caóticas, realizando las pruebas estadísticas, que corroboran las propiedades de aleatoriedad. Estos generadores pueden ser utilizados en el desarrollo de sistemas de cifrado en flujo y para cubrir las necesidades del cifrado en tiempo real. Una cuestión importante en el diseño de sistemas de cifrado discreto caótico es la degradación dinámica debida a la precisión finita; sin embargo, la mayoría de los diseñadores de sistemas de cifrado discreto caótico no ha considerado seriamente este aspecto. En esta tesis se hace hincapié en la importancia de esta cuestión y se contribuye a su esclarecimiento con algunas consideraciones iniciales. Ya que las cuestiones teóricas sobre la dinámica de la degradación de los sistemas caóticos digitales no ha sido totalmente resuelta, en este trabajo utilizamos algunas soluciones prácticas para evitar esta dificultad teórica. Entre las técnicas posibles, se proponen y evalúan varias soluciones, como operaciones de rotación de bits y desplazamiento de bits, que combinadas con la variación dinámica de parámetros y con la perturbación cruzada, proporcionan un excelente remedio al problema de la degradación dinámica. Además de los problemas de seguridad sobre la degradación dinámica, muchos criptosistemas se rompen debido a su diseño descuidado, no a causa de los defectos esenciales de los sistemas caóticos digitales. Este hecho se ha tomado en cuenta en esta tesis y se ha logrado el diseño de generadores pseudoaleatorios caóticos criptogr áficamente seguros.

Crack mechanical failure in lithium niobate crystal under ion irradiation; novel simulation by extended finite elements

Swift heavy ion irradiation (ions with mass heavier than 15 and energy exceeding MeV/amu) transfer their energy mainly to the electronic system with small momentum transfer per collision. Therefore, they produce linear regions (columnar nano-tracks) around the straight ion trajectory, with marked modifications with respect to the virgin material, e.g., phase transition, amorphization, compaction, changes in physical or chemical properties. In the case of crystalline materials the most distinctive feature of swift heavy ion irradiation is the production of amorphous tracks embedded in the crystal. Lithium niobate is a relevant optical material that presents birefringence due to its anysotropic trigonal structure. The amorphous phase is certainly isotropic. In addition, its refractive index exhibits high contrast with those of the crystalline phase. This allows one to fabricate waveguides by swift ion irradiation with important technological relevance. From the mechanical point of view, the inclusion of an amorphous nano-track (with a density 15% lower than that of the crystal) leads to the generation of important stress/strain fields around the track. Eventually these fields are the origin of crack formation with fatal consequences for the integrity of the samples and the viability of the method for nano-track formation. For certain crystal cuts (X and Y), these fields are clearly anisotropic due to the crystal anisotropy. We have used finite element methods to calculate the stress/strain fields that appear around the ion-generated amorphous nano-tracks for a variety of ion energies and doses. A very remarkable feature for X cut-samples is that the maximum shear stress appears on preferential planes that form +/-45º with respect to the crystallographic planes. This leads to the generation of oriented surface cracks when the dose increases. The growth of the cracks along the anisotropic crystal has been studied by means of novel extended finite element methods, which include cracks as discontinuities. In this way we can study how the length and depth of a crack evolves as function of the ion dose. In this work we will show how the simulations compare with experiments and their application in materials modification by ion irradiation.

Chaos synchronization in optically programmable logic cells

A possible approach to the synchronization of chaotic circuits is reported. It is based on an Optically Programmable Logic Cell and the signals are fully digital. A method to study the characteristics of the obtained chaos is reported as well as a new technique to compare the obtained chaos from an emitter and a receiver. This technique allows the synchronization of chaotic signals. The signals received at the receiver, composed by the addition of information and chaotic signals, are compared with the chaos generated there and a pure information signal can be detected. Its application to cryptography in Optical Communications comes directly from these properties. The model here presented is based on a computer simulation.