A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study

In this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and neutral functional groups in equilibrium with explicit ions modelled in the context of the primitive model. The parameters of the simulation model were tuned and checked by comparison with experimental titrations of carboxylated latex particles in the presence of different ionic strengths of monovalent ions. The titration of these particles was analysed by calculating the degree of dissociation of the latex functional groups vs. pH curves at different background salt concentrations. As the charge of the titrated surface changes during the simulation, a procedure to keep the electroneutrality of the system is required. Here, two approaches are used with the choice depending on the ion selected to maintain electroneutrality: counterion or coion procedures. We compare and discuss the difference between the procedures. The simulations also provided a microscopic description of the electrostatic double layer (EDL) structure as a function of p H and ionic strength. The results allow us to quantify the effect of the size of the background salt ions and of the surface functional groups on the degree of dissociation. The non-homogeneous structure of the EDL was revealed by plotting the counterion density profiles around charged and neutral surface functional groups.

A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study

In this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and neutral functional groups in equilibrium with explicit ions modelled in the context of the primitive model. The parameters of the simulation model were tuned and checked by comparison with experimental titrations of carboxylated latex particles in the presence of different ionic strengths of monovalent ions. The titration of these particles was analysed by calculating the degree of dissociation of the latex functional groups vs. pH curves at different background salt concentrations. As the charge of the titrated surface changes during the simulation, a procedure to keep the electroneutrality of the system is required. Here, two approaches are used with the choice depending on the ion selected to maintain electroneutrality: counterion or coion procedures. We compare and discuss the difference between the procedures. The simulations also provided a microscopic description of the electrostatic double layer (EDL) structure as a function of pH and ionic strength. The results allow us to quantify the effect of the size of the background salt ions and of the surface functional groups on the degree of dissociation. The non-homogeneous structure of the EDL was revealed by plotting the counterion density profiles around charged and neutral surface functional groups. © 2011 American Institute of Physics.

Creació i transmissió de coneixement als clústers empresarials: un model de simulació

Projecte de recerca elaborat a partir d’una estada a l’Snider Entrepreneurial Research Center de la Wharton School de la University of Pennsilvanya y, EUA entre juliol i desembre del 2007. L’objectiu d’aquest projecte és estudiar la relació entre les estratègies de gestió del coneixement i les tecnologies de la informació i la comunicació (TIC) en l’evolució de les poblacions d’organitzacions i els seus efectes en els patrons industrials d’aglomeració espacial. Per a això s’adopta una aproximació fonamentada en la utilització d'un model basats en agents per a obtenir hipòtesis significatives i provables sobre l’evolució de les poblacions d’organitzacions al si de clústers geogràfics. El model de simulació incorpora les perspectives i supòsits d’un marc conceptual, l’Espai de la Informació o I-Space. Això permet una conceptualització basada en la informació de l’entorn econòmic que té en compte les seves dimensions espacials i temporals. Mitjançant els paràmetres del model es dóna la possibilitat d’assignar estratègies específiques de gestió del coneixement als diversos agents i de localitzar-los en una posició de l’espai físic. La simulació mostra com l'adopció d'estratègies diverses pel que fa a la gestió del coneixement influeix en l'evolució de les organitzacions i de la seva localització espacial, i que aquesta evolució es veu modificada pel desenvolupament de les TIC. A través de la modelització de dos casos ben coneguts de clústers geogràfics d’alta tecnologia, com són Silicon Valley a Califòrnia i la Route 128 als voltants de Boston, s’estudia la interrelació entre les estratègies de gestió del coneixement adoptades per les empreses i la seva tria de localització espacial, i també com això és afectat per l’evolució de les tecnologies de la informació i de la comunicació (TIC). Els resultats obtinguts generen una sèrie d’hipòtesis de rica potencialitat sobre l’impacte del desenvolupament de les TIC en la dinàmica d’aquests clusters geogràfics. Concretament, es troba que la estructuració del coneixement i l’aglomeració espacial co-evolucionen i que aquesta coevolució es veu significativament alterada pel desenvolupament de les TIC.

SIMSAFADIM-CLASTIC: A new approach to mathematical 3D forward simulation modelling for terrigenous and carbonate marine sedimentation

Most sedimentary modelling programs developed in recent years focus on either terrigenous or carbonate marine sedimentation. Nevertheless, only a few programs have attempted to consider mixed terrigenous-carbonate sedimentation, and most of these are two-dimensional, which is a major restriction since geological processes take place in 3D. This paper presents the basic concepts of a new 3D mathematical forward simulation model for clastic sediments, which was developed from SIMSAFADIM, a previous 3D carbonate sedimentation model. The new extended model, SIMSAFADIM-CLASTIC, simulates processes of autochthonous marine carbonate production and accumulation, together with clastic transport and sedimentation in three dimensions of both carbonate and terrigenous sediments. Other models and modelling strategies may also provide realistic and efficient tools for prediction of stratigraphic architecture and facies distribution of sedimentary deposits. However, SIMSAFADIM-CLASTIC becomes an innovative model that attempts to simulate different sediment types using a process-based approach, therefore being a useful tool for 3D prediction of stratigraphic architecture and facies distribution in sedimentary basins. This model is applied to the neogene Vallès-Penedès half-graben (western Mediterranean, NE Spain) to show the capacity of the program when applied to a realistic geologic situation involving interactions between terrigenous clastics and carbonate sediments.

SIMSAFADIM-CLASTIC: A new approach to mathematical 3D forward simulation modelling for terrigenous and carbonate marine sedimentation

Most sedimentary modelling programs developed in recent years focus on either terrigenous or carbonate marine sedimentation. Nevertheless, only a few programs have attempted to consider mixed terrigenous-carbonate sedimentation, and most of these are two-dimensional, which is a major restriction since geological processes take place in 3D. This paper presents the basic concepts of a new 3D mathematical forward simulation model for clastic sediments, which was developed from SIMSAFADIM, a previous 3D carbonate sedimentation model. The new extended model, SIMSAFADIM-CLASTIC, simulates processes of autochthonous marine carbonate production and accumulation, together with clastic transport and sedimentation in three dimensions of both carbonate and terrigenous sediments. Other models and modelling strategies may also provide realistic and efficient tools for prediction of stratigraphic architecture and facies distribution of sedimentary deposits. However, SIMSAFADIM-CLASTIC becomes an innovative model that attempts to simulate different sediment types using a process-based approach, therefore being a useful tool for 3D prediction of stratigraphic architecture and facies distribution in sedimentary basins. This model is applied to the neogene Vallès-Penedès half-graben (western Mediterranean, NE Spain) to show the capacity of the program when applied to a realistic geologic situation involving interactions between terrigenous clastics and carbonate sediments.

Prediction of Childhood Asthma Using Conditional Probability and Discrete Event Simulation

Abstract: Asthma prevalence in children and adolescents in Spain is 10-17%. It is the most common chronic illness during childhood. Prevalence has been increasing over the last 40 years and there is considerable evidence that, among other factors, continued exposure to cigarette smoke results in asthma in children. No statistical or simulation model exist to forecast the evolution of childhood asthma in Europe. Such a model needs to incorporate the main risk factors that can be managed by medical authorities, such as tobacco (OR = 1.44), to establish how they affect the present generation of children. A simulation model using conditional probability and discrete event simulation for childhood asthma was developed and validated by simulating realistic scenario. The parameters used for the model (input data) were those found in the bibliography, especially those related to the incidence of smoking in Spain. We also used data from a panel of experts from the Hospital del Mar (Barcelona) related to actual evolution and asthma phenotypes. The results obtained from the simulation established a threshold of a 15-20% smoking population for a reduction in the prevalence of asthma. This is still far from the current level in Spain, where 24% of people smoke. We conclude that more effort must be made to combat smoking and other childhood asthma risk factors, in order to significantly reduce the number of cases. Once completed, this simulation methodology can realistically be used to forecast the evolution of childhood asthma as a function of variation in different risk factors.

A measure of stability as a criterion for the verification and analysis of simulation models

The aim of this study is to define a new statistic, PVL, based on the relative distance between the likelihood associated with the simulation replications and the likelihood of the conceptual model. Our results coming from several simulation experiments of a clinical trial show that the PVL statistic range can be a good measure of stability to establish when a computational model verifies the underlying conceptual model. PVL improves also the analysis of simulation replications because only one statistic is associated with all the simulation replications. As well it presents several verification scenarios, obtained by altering the simulation model, that show the usefulness of PVL. Further simulation experiments suggest that a 0 to 20 % range may define adequate limits for the verification problem, if considered from the viewpoint of an equivalence test.

Scheduling of straddle carriers in a container terminal

Report for the scientific sojourn at the University of California at Berkeley between September 2007 to February 2008. The globalization combined with the success of containerization has brought about tremendous increases in the transportation of containers across the world. This leads to an increasing size of container ships which causes higher demands on seaport container terminals and their equipment. In this situation, the success of container terminals resides in a fast transhipment process with reduced costs. For these reasons it is necessary to optimize the terminal’s processes. There are three main logistic processes in a seaport container terminal: loading and unloading of containerships, storage, and reception/deliver of containers from/to the hinterland. Moreover there is an additional process that ensures the interconnection between previous logistic activities: the internal transport subsystem. The aim of this paper is to optimize the internal transport cycle in a marine container terminal managed by straddle carriers, one of the most used container transfer technologies. Three sub-systems are analyzed in detail: the landside transportation, the storage of containers in the yard, and the quayside transportation. The conflicts and decisions that arise from these three subsystems are analytically investigated, and optimization algorithms are proposed. Moreover, simulation has been applied to TCB (Barcelona Container Terminal) to test these algorithms and compare different straddle carrier’s operation strategies, such as single cycle versus double cycle, and different sizes of the handling equipment fleet. The simulation model is explained in detail and the main decision-making algorithms from the model are presented and formulated.

Composition of electricity generation portfolios, pivotal dynamics and market prices

We use a simulation model to study how the diversification of electricity generation portfoliosinfluences wholesale prices. We find that technological diversification generally leads to lower market prices but that the relationship is mediated by the supply to demand ratio. In each demand case there is a threshold where pivotal dynamics change. Pivotal dynamics pre- and post-threshold are the cause of non-linearities in the influence of diversification on market prices. The findings are robust to our choice of behavioural parameters and match close-form solutions where those are available.

Estimating slope and level change in N=1 designs

The current study proposes a new procedure for separately estimating slope change and level change between two adjacent phases in single-case designs. The procedure eliminates baseline trend from the whole data series prior to assessing treatment effectiveness. The steps necessary to obtain the estimates are presented in detail, explained, and illustrated. A simulation study is carried out to explore the bias and precision of the estimators and compare them to an analytical procedure matching the data simulation model. The experimental conditions include two data generation models, several degrees of serial dependence, trend, level and/or slope change. The results suggest that the level and slope change estimates provided by the procedure are unbiased for all levels of serial dependence tested and trend is effectively controlled for. The efficiency of the slope change estimator is acceptable, whereas the variance of the level change estimator may be problematic for highly negatively autocorrelated data series.

Règims d'humitat dels sòls: interès i problemàtica en l'aplicació als sòls de Catalunya

El règim d'humitat d'un sòl constitueix un condicionant pel seu us agrícola, paisatgístic o forestal. Aquest fet ha portat a voler considerar aquesta informació a l'hora de dominar un sòl, per tal que els usuaris de mapes de sòls es puguin situar immediatament en consultar la llegenda d'un mapa concret. La determinació del règim d'humitat dels sòls planteja seriosos problemes per manca de mesures referents a perfils hídrics al llarg de l'any, mesures gens habituals als observatoris meteorològics. En el present treball s'analitza el model de Newhall per estimar el règim d'humitat dels sòls, i es discuteixen les seves deficiències quan s'aplica a una zona amb règim de pluges de tipus mediterrani. Finalment, s'estableixen les bases per modificar l'esmentat model, que han servit per desenvolupar el model Newhall-Jarauta.

Magnetic relaxation of a one-dimensional model for small particle systems with dipolar interactions: Monte Carlo simulation

Atribution as a function of the time are analyzed and this study leads to a deeper knowledge of the microscopic processes involved in the magnetic relaxation

Dynamic model of the left ventricle for use in simulation of myocardial perfusion SPECT and gated SPECT

Simulation is a useful tool in cardiac SPECT to assess quantification algorithms. However, simple equation-based models are limited in their ability to simulate realistic heart motion and perfusion. We present a numerical dynamic model of the left ventricle, which allows us to simulate normal and anomalous cardiac cycles, as well as perfusion defects. Bicubic splines were fitted to a number of control points to represent endocardial and epicardial surfaces of the left ventricle. A transformation from each point on the surface to a template of activity was made to represent the myocardial perfusion. Geometry-based and patient-based simulations were performed to illustrate this model. Geometry-based simulations modeled ~1! a normal patient, ~2! a well-perfused patient with abnormal regional function, ~3! an ischaemic patient with abnormal regional function, and ~4! a patient study including tracer kinetics. Patient-based simulation consisted of a left ventricle including a realistic shape and motion obtained from a magnetic resonance study. We conclude that this model has the potential to study the influence of several physical parameters and the left ventricle contraction in myocardial perfusion SPECT and gated-SPECT studies.

Disentangling the formation of contrasting tree line physiognomies combining model selection and Bayesian parameterization for simulation models.

Alpine tree-line ecotones are characterized by marked changes at small spatial scales that may result in a variety of physiognomies. A set of alternative individual-based models was tested with data from four contrasting Pinus uncinata ecotones in the central Spanish Pyrenees to reveal the minimal subset of processes required for tree-line formation. A Bayesian approach combined with Markov chain Monte Carlo methods was employed to obtain the posterior distribution of model parameters, allowing the use of model selection procedures. The main features of real tree lines emerged only in models considering nonlinear responses in individual rates of growth or mortality with respect to the altitudinal gradient. Variation in tree-line physiognomy reflected mainly changes in the relative importance of these nonlinear responses, while other processes, such as dispersal limitation and facilitation, played a secondary role. Different nonlinear responses also determined the presence or absence of krummholz, in agreement with recent findings highlighting a different response of diffuse and abrupt or krummholz tree lines to climate change. The method presented here can be widely applied in individual-based simulation models and will turn model selection and evaluation in this type of models into a more transparent, effective, and efficient exercise.

An Interface Damage Model for the Simulation of Delamination Under Variable-Mode Ratio in Composite Materials

A thermodynamically consistent damage model for the simulation of progressive delamination under variable mode ratio is presented. The model is formulated in the context of the Damage Mechanics. The constitutive equation that results from the definition of the free energy as a function of a damage variable is used to model the initiation and propagation of delamination. A new delamination initiation criterion is developed to assure that the formulation can account for changes in the loading mode in a thermodynamically consistent way. The formulation proposed accounts for crack closure effets avoiding interfacial penetration of two adjacent layers aftercomplete decohesion. The model is implemented in a finite element formulation. The numerical predictions given by the model are compared with experimental results