Search results for "Carlo"

Effect of Stiffness on the Micellization Behavior of Model H4T4 Surfactant Chains

2006

The micellization behavior of a series of model surfactants, all with four head and tail groups (H4T4) but with different degrees of chain stiffness, was studied using grand canonical Monte Carlo simulations on a cubic lattice. The critical micelle concentration, micellar size, and thermodynamics of micellization were examined. In all cases investigated, the critical micelle concentration was found to increase with increasing temperature as observed for nonionic surfactants in apolar or slightly polar solvents. At a fixed reduced temperature and increasing chain stiffness, in agreement with previous observations, it was found that the critical micelle concentration decreased and the average…

Recio Morales, Oscar: Alejandro O'Reilly, inspector general. Poder militar, familia y territorio en el reinado de Carlos III

2021

Linear chain surfactants at a planar interface: a comparative Monte Carlo study of several lattice models

1993

Linear chain surfactants in a densely packed arrangement (such as alkane chains in lipid monolayers in the “uniform tilt” structures) are described by a crude coarse-grained model where the endgroups grafted on the interface form a regular lattice and the chains are described by the bond fluctuation model with chains containing N = 4 effective monomers only. Square-well interactions between the monomers are studied for both the attractive and repulsive case for three choices of the interaction range. None of these models exhibits a structure with uniform tilt. For attractive interactions the last bond has a strong tendency to fold back thus leading to a very high density close to the interf…

AlphaGo ja Monte Carlo -puuhaku

2017

Tässä tutkielmassa käsittelen Monte Carlo -puuhakualgoritmia sekä sen roolia hyvin menestyneessä AlphaGo-tekoälyssä. Tavoitteena oli muodostaa kokonaiskuva AlphaGo:n toiminnasta, painottuen etenkin Monte Carlo -puuhaun näkökulmaan. Tutkimuksen perusteella selvisi miten ohjelma hyödyntää omassa hakualgoritmissään kyseistä puuhakua, jota se parantaa hyödyntäen koneoppimista ja useita eri tarkoituksiin opetettuja neuroverkkoja. AlphaGo saavutti näin tehokkuuden, johon muut go-ohjelmat eivät vielä ole kyenneet. In this thesis I study the Monte Carlo tree search algorithm, and it’s role in successful go-program, AlphaGo. The goal was to form a general view of AlphaGo’s inner workings, especially…

Error estimation and reduction with cross correlations

2010

Besides the well-known effect of autocorrelations in time series of Monte Carlo simulation data resulting from the underlying Markov process, using the same data pool for computing various estimates entails additional cross correlations. This effect, if not properly taken into account, leads to systematically wrong error estimates for combined quantities. Using a straightforward recipe of data analysis employing the jackknife or similar resampling techniques, such problems can be avoided. In addition, a covariance analysis allows for the formulation of optimal estimators with often significantly reduced variance as compared to more conventional averages.

Computer simulations for bioequivalence trials: Selection of analyte in BCS class II and IV drugs with first-pass metabolism, two metabolic pathways …

2018

A semi-physiological two compartment pharmacokinetic model with two active metabolites (primary (PM) and secondary metabolites (SM)) with saturable and non-saturable pre-systemic efflux transporter, intestinal and hepatic metabolism has been developed. The aim of this work is to explore in several scenarios which analyte (parent drug or any of the metabolites) is the most sensitive to changes in drug product performance (i.e. differences in in vivo dissolution) and to make recommendations based on the simulations outcome. A total of 128 scenarios (2 Biopharmaceutics Classification System (BCS) drug types, 2 levels of KM Pgp, in 4 metabolic scenarios at 2 dose levels in 4 quality levels of t…

QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants

2004

Results of using descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase (RT) inhibitors are reported. Presence of different chemical elements in molecular structure of the inhibitors and the presence of Morgan extended connectivity values of zeroth-, first- and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. By Monte Carlo method optimization procedure, values of the CWs which produce as large values as possible of correlation coefficient between the numerical data on the anti-HIV-1 potencies and values of the descriptors on the training s…

Cambios de usos del suelo durante la segunda mitad del s. XX en la comarca del Camp del Turia

2015

Itô calculus extended to systems driven by -stable Lévy white noises (a novel clip on the tails of Lévy motion)

2007

Abstract The paper deals with probabilistic characterization of the response of non-linear systems under α -stable Levy white noise input. It is shown that, by properly selecting a clip in the probability density function of the input, the moments of the increments of Levy motion process remain all of the same order ( d t ) , like the increments of the Compound Poisson process. It follows that the Ito calculus extended to Poissonian input, may also be used for α -stable Levy white noise input processes. It is also shown that, when the clip on the tails of the probability of the increments of the Levy motion approaches to infinity, the Einstein–Smoluchowsky equation is restored. Once these c…

Theoretical electronic spectra of 2-aminopurine in vapor and in water

2006

The accurate quantum chemical CASSCF and CASPT2 methods combined with a Monte Carlo procedure to mimic solvation effects have been used in the calculation of the spectroscopic properties of two tautomers of 2-aminopurine (2AP). Absorption and emission spectra have been simulated both in vacuum and in aqueous environment. State and transition energies and properties have been obtained with high accuracy, leading to the assignment of the most important spectroscopic features. The lowest-lying 1 (,*) ( 1 La) state has been determined as responsible for the first band in the absorption spectrum and also for the strong fluorescence observed for the system in water. The combined approach used in …