Alkoxy Chain Effect on the Viscosity of a Quaternary Ammonium Ionic Liquid: Molecular Dynamics Simulations

The viscosity of ionic liquids based on quaternary ammonium cations is reduced when one of the alkyl chains is replaced by an alkoxy chain (Zhou et al. Chem. Eur. J. 2005, 11, 752.). A microscopic picture of the role played by the ether function in decreasing the viscosity of quaternary ammonium ionic liquids is provided here by molecular dynamics (MD) simulations. A model for the ionic liquid N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide, MOENM(2)E TFSI, is compared to the tetraalky-lammonium counterpart. The alkoxy derivative has lower viscosity, higher ionic diffusion coefficients, and higher conductivity than the tetraalkyl system at the same density and temperature. A clear signature of the ether function on the liquid structure is observed in cation-cation correlations, but not in anion-anion or anion-cation correlations. In both the alkyl and the alkoxy ionic liquids, there is aggregation of long chains of neighboring cations within micelle-like structures. The MD simulations indicate that the less effective assembly between the more flexible alkoxy chains, in comparison to alkyl chains, is the structural reason for higher ionic mobility in MOENM(2)E TFSI.

On developing efficient applications using conservative distributed simulation paradigm

This paper aims to present, using a set of guidelines, how to apply the conservative distributed simulation paradigm (CMB protocol) to develop efficient applications. Using these guidelines, even a user with little experience on distributed simulation and computer architecture can have good performance on distributed simulations using conservative synchronization protocols for parallel processes.The set of guidelines is focus on a specific application domain, the performance evaluation of computer systems, considering models with coarse granularity and few logical processes and running over two platforms: parallel (high performance communication environment) and distributed (low performance communication environment).

Numerical simulation of viscous three-dimensional flow over aerospace vehicles using Euler/boundary-layer zonal approach

This paper presents a viscous three-dimensional simulations coupling Euler and boundary layer codes for calculating flows over arbitrary surfaces. The governing equations are written in a general non orthogonal coordinate system. The Levy-Lees transformation generalized to three-dimensional flows is utilized. The inviscid properties are obtained from the Euler equations using the Beam and Warming implicit approximate factorization scheme. The resulting equations are discretized and approximated by a two-point fmitedifference numerical scheme. The code developed is validated and applied to the simulation of the flowfield over aerospace vehicle configurations. The results present good correlation with the available data.

Simulations of incompressible fluid flows by a least squares finite element method

In this work simulations of incompressible fluid flows have been done by a Least Squares Finite Element Method (LSFEM) using velocity-pressure-vorticity and velocity-pressure-stress formulations, named u-p-ω) and u-p-τ formulations respectively. These formulations are preferred because the resulting equations are partial differential equations of first order, which is convenient for implementation by LSFEM. The main purposes of this work are the numerical computation of laminar, transitional and turbulent fluid flows through the application of large eddy simulation (LES) methodology using the LSFEM. The Navier-Stokes equations in u-p-ω and u-p-τ formulations are filtered and the eddy viscosity model of Smagorinsky is used for modeling the sub-grid-scale stresses. Some benchmark problems are solved for validate the numerical code and the preliminary results are presented and compared with available results from the literature. Copyright © 2005 by ABCM.

On numerical simulations of a nonlinear self-excited system with two non-ideal sources

In this work, the dynamic behavior of self-synchronization and synchronization through mechanical interactions between the nonlinear self-excited oscillating system and two non-ideal sources are examined by numerical simulations. The physical model of the system vibrating consists of a non-linear spring of Duffing type and a nonlinear damping described by Rayleigh's term. This system is additional forced by two unbalanced identical direct current motors with limited power (non-ideal excitations). The present work mathematically implements the parametric excitation described by two periodically changing stiffness of Mathieu type that are switched on/off. Copyright © 2005 by ASME.

Reliability assessment of energy limited systems using sequential montecarlo simulation

This paper explains why the reliability assessment of energy limited systems requires more detailed models for primary generating resources availability, internal and external generating dispatch and customer demand than the ones commonly used for large power systems and presents a methodology based on the full sequential Montecarlo simulation technique with AC power flow for their long term reliability assessment which can properly include these detailed models. By means of a real example, it is shown how the simplified modeling traditionally used for large power systems leads to pessimistic predictions if it is applied to an energy limited system and also that it cannot predict all the load point adequacy problems. © 2006 IEEE.

Determination of minimum fluidization velocity for gas-solid beds by experimental data and numerical simulations

The purpose of this work is to predict the minimum fluidization velocity Umf in a gas-solid fluidized bed. The study was carried out with an experimental apparatus for sand particles with diameters between 310μm and 590μm, and density of 2,590kg/m3. The experimental results were compared with numerical simulations developed in MFIX (Multiphase Flow with Interphase eXchange) open source code [1], for three different sizes of particles: 310mum, 450μm and 590μm. A homogeneous mixture with the three kinds of particles was also studied. The influence of the particle diameter was presented and discussed. The Ergun equation was also used to describe the minimum fluidization velocity. The experimental data presented a good agreement with Ergun equation and numerical simulations. Copyright © 2011 by ASME.

Simulation environment of distance protection with ATP and foreign models

This paper presents an interactive simulation environment for distance protection, developed with ATP and foreign models based on ANSI C. Files in COMTRADE format are possible to generate after ATP simulation. These files can be used to calibrate real relays. Also, the performance of relay algorithms with real oscillography events is possible to assess by using the ATP option for POSTPROCESS PLOT FILE (PPF). The main purpose of the work is to develop a tool to allow the analysis of diverse fault cases and to perform coordination studies, as well as, to allow the analysis of the relay's performance in the face of a real event. © 2011 IEEE.

Computer tools to aid the learning and design steps for photovoltaic systems

This paper presents novel simulation tools to assist the lecturers about learning processes on renewable energy sources, considering photovoltaic (PV) systems. The PV behavior, functionality and its interaction with power electronic converters are investigated in the simulation tools. The main PV output characteristics, I (current) versus V (voltage) and P (power) versus V (voltage), were implemented in the tools, in order to aid the users for the design steps. In order to verify the effectiveness of the developed tools the simulation results were compared with Matlab. Finally, a prototype was implemented with the purpose to compare the experimental results with the results from the proposed tools, validating its operational feasibility. © 2011 IEEE.

Molecular Dynamics simulations of track formation at different ensembles

A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one on the side walls of simulation. Depending on the used ensemble, different track-formation threshold energies were found. When the combined ensemble is carried out, the total energy of the simulations varies with the temperature which can influence how annealing fission-track models should deal with the lattice recovery. A fission-track annealing model is tested with the simulation results. © 2012 Elsevier Ltd. All rights reserved.

Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations

Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of chimeric enzymes as well as for inferring the functional practicability before experimental validation. This study describes the computational design of a bifunctional xylanase-lichenase chimera (XylLich) using the xynA and bglS genes from Bacillus subtilis. In silico analysis of the average solvent accessible surface area (SAS) and the root mean square fluctuation (RMSF) predicted a fully functional chimera, with minor fluctuations and variations along the polypeptide chains. Afterwards, the chimeric enzyme was built by fusing the xynA and bglS genes. XylLich was evaluated through small-angle X-ray scattering (SAXS) experiments, resulting in scattering curves with a very accurate fit to the theoretical protein model. The chimera preserved the biochemical characteristics of the parental enzymes, with the exception of a slight variation in the temperature of operation and the catalytic efficiency (k cat/Km). The absence of substantial shifts in the catalytic mode of operation was also verified. Furthermore, the production of chimeric enzymes could be more profitable than producing a single enzyme separately, based on comparing the recombinant protein production yield and the hydrolytic activity achieved for XylLich with that of the parental enzymes. © 2013 Elsevier B.V. All rights reserved.

Ab initio protein folding simulations using atomic burials as informational intermediates between sequence and structure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A simulation tool for transient stability analysis on vector computers

This paper deals with transient stability analysis based on time domain simulation on vector processing. This approach requires the solution of a set of differential equations in conjunction of another set of algebraic equations. The solution of the algebraic equations has presented a scalar as sequential set of tasks, and the solution of these equations, on vector computers, has required much more investigations to speedup the simulations. Therefore, the main objective of this paper has been to present methods to solve the algebraic equations using vector processing. The results, using a GRAY computer, have shown that on-line transient stability assessment is feasible.

Comparison of actual surgical outcomes and 3-dimensional surgical simulations

PURPOSE: The advent of imaging software programs has proved to be useful for diagnosis, treatment planning, and outcome measurement, but precision of 3-dimensional (3D) surgical simulation still needs to be tested. This study was conducted to determine whether the virtual surgery performed on 3D models constructed from cone-beam computed tomography (CBCT) can correctly simulate the actual surgical outcome and to validate the ability of this emerging technology to recreate the orthognathic surgery hard tissue movements in 3 translational and 3 rotational planes of space. MATERIALS AND METHODS: Construction of pre- and postsurgery 3D models from CBCTs of 14 patients who had combined maxillary advancement and mandibular setback surgery and 6 patients who had 1-piece maxillary advancement surgery was performed. The postsurgery and virtually simulated surgery 3D models were registered at the cranial base to quantify differences between simulated and actual surgery models. Hotelling t tests were used to assess the differences between simulated and actual surgical outcomes. RESULTS: For all anatomic regions of interest, there was no statistically significant difference between the simulated and the actual surgical models. The right lateral ramus was the only region that showed a statistically significant, but small difference when comparing 2- and 1-jaw surgeries. CONCLUSIONS: Virtual surgical methods were reliably reproduced. Oral surgery residents could benefit from virtual surgical training. Computer simulation has the potential to increase predictability in the operating room.

Simulation of titration experiments

Nowadays computer simulation is used in various fields, particularly in laboratories where it is used for the exploration data which are sometimes experimentally inaccessible. In less developed countries where there is a need for up to date laboratories for the realization of practical lessons in chemistry, especially in secondary schools and some higher institutions of learning, it may permit learners to carryout experiments such as titrations without the use of laboratory materials and equipments. Computer simulations may also permit teachers to better explain the realities of practical lessons, given that computers have now become very accessible and less expensive compared to the acquisition of laboratory materials and equipments. This work is aimed at coming out with a virtual laboratory that shall permit the simulation of an acid-base titration and an oxidation-reduction titration with the use of synthetic images. To this effect, an appropriate numerical method was used to obtain appropriate organigram, which were further transcribed into source codes with the help of a programming language so as to come out with the software.