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Showing papers on "Monte Carlo molecular modeling published in 1975"


Journal ArticleDOI
TL;DR: In this article, the authors describe a new algorithm for Monte Carlo simulation of Ising spin systems and present results of a study comparing the speed of the new technique to that of a standard technique applied to a square lattice of 6400 spins evolving via single spin flips.

2,080 citations


Journal ArticleDOI
TL;DR: In this article, a phenomenological model for binary collisions in a gas mixture having continuous internal energy is developed, based on the relaxation concept applied to individual collisions and interpreted statistically in a manner suitable to Monte Carlo simulation of rarefied flows.

937 citations


Journal ArticleDOI
TL;DR: A novel factorization method involving probabilistic ideas is described briefly, and it is suggested that this method should be considered as a viable alternative to traditional factorization methods.
Abstract: We describe briefly a novel factorization method involving probabilistic ideas.

413 citations


Journal ArticleDOI
TL;DR: In this article, the Grand Canonical Ensemble Monte Carlo for a Lennard-Jones fluid is presented. But the ensemble is not a complete ensemble, and there is no ensemble leader.
Abstract: (1975). Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid. Molecular Physics: Vol. 29, No. 1, pp. 307-311.

395 citations


ReportDOI
01 Jan 1975
TL;DR: In this article, the application of the Monte Carlo method to particle transport problems, with emphasis on neutron and photon transport, is discussed, including sampling methods and mathematical prescriptions for simulating particle transport.
Abstract: Attention is focused on the application of the Monte Carlo method to particle transport problems, with emphasis on neutron and photon transport. Topics covered include sampling methods, mathematical prescriptions for simulating particle transport, mechanics of simulating particle transport, neutron transport, and photon transport. A literature survey of 204 references is included. (GMT)

272 citations


Book
01 Jan 1975
Abstract: Attention is focused on the application of the Monte Carlo method to particle transport problems, with emphasis on neutron and photon transport. Topics covered include sampling methods, mathematical prescriptions for simulating particle transport, mechanics of simulating particle transport, neutron transport, and photon transport. A literature survey of 204 references is included. (GMT)

235 citations


Journal ArticleDOI
TL;DR: The algorithm is more general, more accurate and more efficient than previously proposed Monte Carlo procedures; in addition, it is more exact than computations based on the stochastic coalescence equation, since it takes proper account of correlations that are artificially ignored in the derivation of that equation.
Abstract: A computer-oriented Monte Carlo algorithm for simulating the stochastic coalescence process in a warm cloud is presented. The computational procedures used in the algorithm are rigorously derived from the fundamental premise of the stochastic model. The algorithm is more general, more accurate and more efficient than previously proposed Monte Carlo procedures; in addition, it is more exact than computations based on the stochastic coalescence equation, since it takes proper account of correlations that are artificially ignored in the derivation of that equation. The mechanics of the algorithm, its advantages and its limitations are discussed in general terms; applications to specific coalescence kernels are deferred to future publication.

224 citations


Journal ArticleDOI
TL;DR: In this paper, the authors show that these long relaxation times must be attributed to the specific choice of the kinetics rather than to the intrinsic nature of the excluded volume interaction, i.e., when two beads of the chain cannot occupy the same lattice site.
Abstract: Monte Carlo calculations by Verdier et al. on the kinetics of polymer chains on a lattice have shown a large increase of relaxation times in the presence of excluded volume restrictions, i.e., when two beads of the chain cannot occupy the same lattice site. We show that these long relaxation times must be attributed to the specific choice of the kinetics rather than to the intrinsic nature of the excluded volume interaction. A simplified analytic model which preserves the essential characteristics of the kinetics of Verdier’s model reproduces qualitatively the Monte Carlo results for the realxation of the squares of the Rouse coordinates.

167 citations


Journal ArticleDOI
TL;DR: In this article, a Monte Carlo method for the grand canonical ensemble is described and used to study the gas-liquid transition of a 12-6 fluid at a reduced temperature of 1.15.

152 citations


Journal ArticleDOI
TL;DR: In this paper, a Monte Carlo simulation of the Lennard−Jones liquid−vapor free surface at 84°K was performed and it was shown that there exists no layer structure in the liquid region neighboring the free surface.
Abstract: We report a Monte Carlo simulation of the Lennard−Jones liquid−vapor free surface at 84°K and conclude that, contrary to other recent numerical experiments, there exists no layer structure in the liquid region neighboring the free surface.

74 citations


Journal ArticleDOI
TL;DR: A Monte Carlo simulation procedure is presented to estimate the reliability of a complex system with relative ease, and all minimal tie-sets from the system configuration are provided as a coded reliability flow graph.
Abstract: The reliability of a system can be found analytically, given the time-to-failure distribution for each element and the system configuration. Such analysis becomes increasingly difficult as the complexity of a system increases. This paper presents a Monte Carlo simulation procedure to estimate the reliability of a complex system with relative ease. A computer program, written in FORTRAN IV G Level code for an IBM 360/65 computer, finds all minimal tie-sets from the system configuration, which is provided as a coded reliability flow graph. Each replication in the simulation involves a search through the minimal tie-sets to identify the success or failure of the system for each value of the required time of satisfactory performance. The reliability of the system is then estimated as a tabulated function of time.

Journal ArticleDOI
TL;DR: In this paper, a modified Monte Carlo technique to account for interelectronic collisions as well as for the other scattering mechanisms is proposed, and the two-electron interaction is described by a screened Coulomb potential.

Journal ArticleDOI
TL;DR: In this paper, Monte Carlo and perturbation calculations for the square well system in the fluid phase were performed for two different range parameters (R = 1.2042, 1.3675), in the inverse temperature range 0? X (=e/KBT)? 1.
Abstract: Monte Carlo and perturbation calculations for the square well system in the fluid phase, were performed for two different range parameters (R = 1.2042, 1.3675), in the inverse temperature range 0 ? X (=e/KBT) ? 1. First order perturbation theory reproduces the machine calculated results to a fair degree of accuracy. Comparison with the triangular well fluid shows that the square well potential is rather a severe test to the theory.

Journal ArticleDOI
TL;DR: In this article, Monte Carlo methods for estimating the variance of the mean of all the observations are considered and it is shown by numerical examples that in many cases these are strongly biased and the bias is calculated when the serial correlation is of the form ps.
Abstract: SUMMARY In using Monte Carlo methods for estimating some constant it often happens that successive observations are not independent. Various methods of estimating the variance of the mean of all the observations are considered. It is shown by numerical examples that in many cases these are strongly biased and the bias is calculated when the serial correlation is of the form ps. If an upper bound for the serial correlation is known, this enables one to choose the length of the simulation and the method of estimating variance which makes the latter small.

Journal ArticleDOI
TL;DR: In this article, a modified Monte Carlo method was used to investigate the variation of tracer oxygen diffusion coefficient with composition using a model which assumes a distribution of Willis 2 : 2: 2 defect clusters subject to a short-range defect-defect interaction.
Abstract: The variation of the tracer oxygen diffusion coefficient with composition has been investigated using a modified Monte Carlo method. A model which assumes a distribution of Willis 2 : 2 : 2 defect clusters subject to a short-range defect–defect interaction gives reasonable agreement with available tracer diffusion data at 800°C. Satisfactory agreement with entropy data can also be obtained with the same model provided that a realistic electronic contribution is included.

Journal ArticleDOI
TL;DR: The nonuniqueness of the solution of the quartic anharmonic potential function for some symmetrical nonlinear triatomic molecules is demonstrated using the empirical potential function of Pliva and a Monte Carlo estimation technique.

Journal ArticleDOI
01 Jan 1975
TL;DR: In this article, the Monte Carlo method for computing the evolution of spherical stellar systems has been modified so that the computation can be continued after the time of formation of the central singularity, and theoretical expressions of the diffusion coefficients, which describe the effect of encounters in a stellar system, contain a factor In(γ N ) where N is the number of stars and γ is a constant usually taken to be of the order of 0.4.
Abstract: This paper consists of two independent parts. (1) The Monte Carlo method for computing the evolution of spherical stellar systems has been modified so that the computation can be continued after the time of formation of the central singularity. Results are presented for systems with equal and unequal star masses. The initial core-halo formation is followed by a general expansion of the cluster, while the central singularity absorbs a growing fraction of the total negative energy. (2) Theoretical expressions of the ‘diffusion coefficients’, which describe the effect of encounters in a stellar system, contain a factor In(γ N ) where N is the number of stars and γ is a constant usually taken to be of the order of 0.4. A reconsideration of the ‘non-dominant terms’ leads to a substantially lower value, of the order of 0.15 for equal masses and 0.075 for unequal masses with a typical distribution. This correction improves the agreement between N -body and Monte Carlo simulations of spherical systems.

Journal ArticleDOI
TL;DR: In this paper, a Monte Carlo method was used to calculate the solid angle in a general source-to-detector geommetry, by using a Monte-Carlo method.





Journal ArticleDOI
TL;DR: The applicability of the Monte Carlo simulation technique to water quality modeling is demonstrated with the aid of a simple Streeter-Phelps model and triangular probability density functions are shown to be useful in case insufficient information is available to define meaningful frequency distributions of input parameters.
Abstract: The applicability of the Monte Carlo simulation technique to water quality modeling is demonstrated with the aid of a simple Streeter-Phelps model. The model accounts for the stochasticity of the input parameters. Triangular probability density functions are shown to be useful in case insufficient information is available to define meaningful frequency distributions of input parameters. The model output is presented as probability distributions of stream quality parameters.

ReportDOI
01 Feb 1975
TL;DR: In this article, a tutorial presentation of the Monte Carlo method of numerically estimating definite integrals is given. But this monograph is intended primarily for scientists and engineers, and assumes very little background in probability theory.
Abstract: : This monograph is a tutorial presentation of the Monte Carlo method of numerically estimating definite integrals. Intended primarily for scientists and engineers, and assuming very little background in probability theory, the monograph attempts to convey a clear understanding of what the Monte Carlo method is, why it works, and how it can be used to evaluate complicated (and often otherwise intractable) multidimensional integrals. General methods are developed for generating sets of random points having prescribed biases; procedures are outlined for using such random points to obtain an estimate of the value of a given integral and the uncertainty associated with this estimate; and techniques are described for reducing the uncertainty without significantly increasing the computation time.

Journal ArticleDOI
TL;DR: The familiar subject of Monte Carlo analysis is reviewed, with special emphasis on repro-ducibility of results, regardless of the digital computer employed, and a digital pseudo-random number generator is introduced and tested for desirable characteristics.
Abstract: The familiar subject of Monte Carlo analysis is reviewed, with special emphasis on repro-ducibility of results, regardless of the digital computer employed. A digital pseudo-random number generator is introduced and tested for desirable characteristics. The generator produces 36-bit random numbers and a method of segmenting the modular arithmetic is described which allows for the exact reproduction of the sequence of any binary machine, independent of the word length.



Journal ArticleDOI
TL;DR: In this article, a semiclassical model for rotational transition probabilities in dilute gases is used to compute the relaxation of a gas to equilibrium, and the governing Boltzmann equation is solved via the direct simulation Monte Carlo method.
Abstract: A semiclassical model for rotational transition probabilities in dilute gases is used to compute the relaxation of a gas to equilibrium. The governing Boltzmann equation is solved via the direct simulation Monte Carlo method.

ReportDOI
01 Aug 1975
TL;DR: A system for applying the technique to a general purpose Monte Carlo code is described and an estimate of the computer time required by the technique is made in order to determine its effectiveness as a variance reduction device.
Abstract: Statistical and deterministic pattern recognition systems are designed to classify the state space of a Monte Carlo transport problem into importance regions. The surfaces separating the regions can be used for particle splitting and Russian roulette in state space in order to reduce the variance of the Monte Carlo tally. Computer experiments are performed to evaluate the performance of the technique using one and two dimensional Monte Carlo problems. Additional experiments are performed to determine the sensitivity of the technique to various pattern recognition and Monte Carlo problem dependent parameters. A system for applying the technique to a general purpose Monte Carlo code is described. An estimate of the computer time required by the technique is made in order to determine its effectiveness as a variance reduction device. It is recommended that the technique be further investigated in a general purpose Monte Carlo code. (auth)

Journal ArticleDOI
TL;DR: In this paper, it was shown that the transfer of radiation in a set of homogeneous scattering atmospheres, characterized by different phase functions but the same value of ω o, can be simultaneously simulated with Monte Carlo techniques in a single computer run.
Abstract: Evidence is presented which shows that the transfer of radiation in a set of homogeneous scattering atmospheres, characterized by different phase functions but the same value of ω o , can be simultaneously simulated with Monte Carlo techniques in a single computer run. Furthermore, it is shown that the computation time increases very slowly with the number of phase functions processed.