Monte Carlo and molecular dynamics simulations of methane in potassium montmorillonite clay hydrates at elevated pressures and temperatures

The structure and dynamics of methane in hydrated potassium montmorillonite clay have been studied under conditions encountered in sedimentary basin and compared to those of hydrated sodium montmorillonite clay using computer simulation techniques. The simulated systems contain two molecular layers of water and followed gradients of 150 barkm-1 and 30 Kkm-1 up to a maximum burial depth of 6 km. Methane particle is coordinated to about 19 oxygen atoms, with 6 of these coming from the clay surface oxygen. Potassium ions tend to move away from the center towards the clay surface, in contrast to the behavior observed with the hydrated sodium form. The clay surface affinity for methane was found to be higher in the hydrated K-form. Methane diffusion in the two-layer hydrated K-montmorillonite increases from 0.39×10-9 m2s-1 at 280 K to 3.27×10-9 m2s-1 at 460 K compared to 0.36×10-9 m2s-1 at 280 K to 4.26×10-9 m2s-1 at 460 K in Na-montmorillonite hydrate. The distributions of the potassium ions were found to vary in the hydrates when compared to those of sodium form. Water molecules were also found to be very mobile in the potassium clay hydrates compared to sodium clay hydrates. © 2004 Elsevier Inc. All All rights reserved.

Bridging large and small scales of water models using hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework

This thesis presents a two-dimensional water model investigation and development of a multiscale method for the modelling of large systems, such as virus in water or peptide immersed in the solvent. We have implemented a two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model using Molecular Dynamics. We have studied its dynamical and structural properties dependence on the model’s parameters. For the first time we derived formulas to calculate thermodynamic properties of the MB model in the microcanonical (NVE) ensemble. We also derived equations of motion in the isothermal–isobaric (NPT) ensemble. We have analysed the rotational degree of freedom of the model in both ensembles. We have developed and implemented a self-consistent multiscale method, which is able to communicate micro- and macro- scales. This multiscale method assumes, that matter consists of the two phases. One phase is related to micro- and the other to macroscale. We simulate the macro scale using Landau Lifshitz-Fluctuating Hydrodynamics, while we describe the microscale using Molecular Dynamics. We have demonstrated that the communication between the disparate scales is possible without introduction of fictitious interface or approximations which reduce the accuracy of the information exchange between the scales. We have investigated control parameters, which were introduced to control the contribution of each phases to the matter behaviour. We have shown, that microscales inherit dynamical properties of the macroscales and vice versa, depending on the concentration of each phase. We have shown, that Radial Distribution Function is not altered and velocity autocorrelation functions are gradually transformed, from Molecular Dynamics to Fluctuating Hydrodynamics description, when phase balance is changed. In this work we test our multiscale method for the liquid argon, BN2D and SPC/E water models. For the SPC/E water model we investigate microscale fluctuations which are computed using advanced mapping technique of the small scales to the large scales, which was developed by Voulgarakisand et. al.

Molecular dynamics simulation of methane in sodium montmorillonite clay hydrates at elevated pressures and temperatures

Computer simulation has been used to study the structure and dynamics of methane in hydrated sodium montmorillonite clays under conditions encountered in sedimentary basins. Systems containing approximately one, two, three and four molecular layers of water have followed gradients of 150 bar km-1 and 30Kkm-1, to a maximum burial depth of 6 km (900 bar and 460 K). Methane is coordinated to approximately 19 oxygen atoms, of which typically 6 are provided by the clay surface. Only in the three- and four-layer hydrates is methane able to leave the clay surface. Diffusion depends strongly on the porosity (water content) and burial depth: self-diffusion coefficients are in the range 0.12 × 10-9m2s-1 for water and 0.04 × 10−9m2s−1 < D < 8.64 × 10−9m2s−1 for methane. Bearing in mind that porosity decreases with burial depth, it is estimated that maximum diffusion occurs at around 3 km. This is in good agreement with the known location of methane reservoirs in sedimentary basins.

Probabilistic control for uncertain systems

In this paper a new framework has been applied to the design of controllers which encompasses nonlinearity, hysteresis and arbitrary density functions of forward models and inverse controllers. Using mixture density networks, the probabilistic models of both the forward and inverse dynamics are estimated such that they are dependent on the state and the control input. The optimal control strategy is then derived which minimizes uncertainty of the closed loop system. In the absence of reliable plant models, the proposed control algorithm incorporates uncertainties in model parameters, observations, and latent processes. The local stability of the closed loop system has been established. The efficacy of the control algorithm is demonstrated on two nonlinear stochastic control examples with additive and multiplicative noise.

Real-time heterodyned measurements of spatio-frequency dynamics in fibre lasers

We report high-resolution real-time measurements of spectrum evolution in a fibre. The proposed method combines optical heterodyning with a technique of spatio-temporal intensity measurements revealing fast spectral dynamics of cavity-based systems.

Analysis of Spatial-temporal Dynamics in the System of Economic Security of Different Subjects of Economic Management

The importance to solve the problem of spatial-temporal dynamics analysis in the system of economic security of different subjects of economic management is substantiated. Various methods and approaches for carrying out analysis of spatial-temporal dynamics in the system of economic security are considered. The basis of the generalized analysis of spatial-temporal dynamics in economic systems is offered.

Symbolic Dynamics in the Free-Fall Equal-Mass Three-Body Problem

The paper has been presented at the 12th International Conference on Applications of Computer Algebra, Varna, Bulgaria, June, 2006

Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model

Two-dimensional 'Mercedes Benz' (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal-isobaric (NPT) ensembles for the model from Molecular Dynamics simulation are derived and verified against known Monte Carlo results. The convergence of the thermodynamic properties and the system's numerical stability are investigated. The results qualitatively reproduce the peculiarities of real water making the model a visually convenient tool that also requires less computational resources, thus allowing simulations of large (hydrodynamic scale) molecular systems. We provide the open source code written in C/C++ for the BN2D water model implementation using Molecular Dynamics.

Optimization of Discrete-Time, Stochastic Systems

* This research was supported by a grant from the Greek Ministry of Industry and Technology.

Dynamical Systems in Description of Nonlinear Recursive Regression Transformers

The task of approximation-forecasting for a function, represented by empirical data was investigated. Certain class of the functions as forecasting tools: so called RFT-transformers, – was proposed. Least Square Method and superposition are the principal composing means for the function generating. Besides, the special classes of beam dynamics with delay were introduced and investigated to get classical results regarding gradients. These results were applied to optimize the RFT-transformers. The effectiveness of the forecast was demonstrated on the empirical data from the Forex market.

Visualising and controlling the flow in biomolecular systems at and between multiple scales:from atoms to hydrodynamics at different locations in time and space

A novel framework for modelling biomolecular systems at multiple scales in space and time simultaneously is described. The atomistic molecular dynamics representation is smoothly connected with a statistical continuum hydrodynamics description. The system behaves correctly at the limits of pure molecular dynamics (hydrodynamics) and at the intermediate regimes when the atoms move partly as atomistic particles, and at the same time follow the hydrodynamic flows. The corresponding contributions are controlled by a parameter, which is defined as an arbitrary function of space and time, thus, allowing an effective separation of the atomistic 'core' and continuum 'environment'. To fill the scale gap between the atomistic and the continuum representations our special purpose computer for molecular dynamics, MDGRAPE-4, as well as GPU-based computing were used for developing the framework. These hardware developments also include interactive molecular dynamics simulations that allow intervention of the modelling through force-feedback devices.

Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed.

Understanding knowledge coordination dynamics in traditional and fast-response IT organizations

This research takes a dynamic view on the knowledge coordination process, aiming to explain how the process is affected by changes in the operating environment, from normal situations to emergencies in traditional and fast-response organizations, and why these changes occur. We first conceptualize the knowledge coordination process by distinguishing between four dimensions - what, when, how and who - that together capture the full scope of the knowledge coordination process. We use these dimensions to analyze knowledge coordination practices and the activities constituting these practices, in the IT functions of traditional and fast-response (military) organizations where we distinguish between "normal" and "emergency" operating conditions. Our findings indicate that (i) inter-relationships between knowledge coordination practices change under different operating conditions, and (ii) the patterns of change are different in traditional and fast-response organizations.

Optimal Control of Heterogeneous Systems

Цветомир Цачев - В настоящия доклад се прави преглед на някои резултати от областта на оптималното управление на непрекъснатите хетерогенни системи, публикувани в периодичната научна литература в последните години. Една динамична система се нарича хетерогенна, ако всеки от нейните елементи има собствена динамиката. Тук разглеждаме оптимално управление на системи, чиято хетерогенност се описва с едномерен или двумерен параметър – на всяка стойност на параметъра отговаря съответен елемент на системата. Хетерогенните динамични системи се използват за моделиране на процеси в икономиката, епидемиологията, биологията, опазване на обществената сигурност (ограничаване на използването на наркотици) и др. Тук разглеждаме модел на оптимално инвестиране в образование на макроикономическо ниво [11], на ограничаване на последствията от разпространението на СПИН [9], на пазар на права за въглеродни емисии [3, 4] и на оптимален макроикономически растеж при повишаване на нивото на върховите технологии [1]. Ключови думи: оптимално управление, непрекъснати хетерогенни динамични системи, приложения в икономиката и епидемиолегията

Complex Oscillations and Limit Cycles in Autonomous Two-Component Incommensurate Fractional Dynamical Systems

MSC 2010: 26A33, 34D05, 37C25