Molecular simulation of phase coexistence: Finite-size effects and determination of critical parameters for two- and three-dimensional Lennard-Jones fluids

Abstact The subject of this paper is the investigation of finite-size effects and the determination of critical parameters for a class of truncated Lennard-Jones potentials. Despite significant recent progress in our ability to model phase equilibria in multicomponent mixtures from direct molecular simulations, the accurate determination of critical parameters remains a difficult problem. Gibbs ensemble Monte Carlo simulations with systems of controlled linear system size are used to obtain the phase behavior in the near-critical region for two- and three dimensional Lennard-Jones fluids with reduced cutoff radii of 3, 3.5, and 5. For the two-dimensional systems, crossover of the effective exponent for the width of the coexistence curve from mean field ( = 1/2 in the immediate vicinity of the critical point to Ising-like (= 1/8) farther away is observed. Critical parameters determined by fitting the data that follow Ising-like behavior are in good agreement with literature values obtained with finite-size scaling methods. For the three-dimensional systems, no crossover to mean field-type behavior was apparent. Extrapolated results for the critical parameters are consistent with literature estimates for similar fluids. For both two- and three-dimensional fluids, system size effects on the coexistence curves away from the critical point are small, normally within simulation statistical uncertainties.Invited paper presented at the Twelfth Symposium on Thermophysical Properties, June 19–24, 1994, Boulder. Colorado, U.S.A.     

A method for rapidly assessing and refining simple solvent treatments in molecular modelling. Example studies on the antigen-combining loop H2 from FAB fragment McPC603

Different simple solvent models have been implemented in anextended simulated annealing process (ESAP), developed by Higoet al. [(1992) Biopolymers, 32, 33–43] and proven to beable to predict ab initio the conformation of the antigen-combiningloop H2 from FAB McPC603. Hie rationale used here provides auseful new method for testing solvent models in general. Thedifferent solvent models comprise a high dielectric constant,a screened coulomb potential, a dummy water model and a statisticalcontinuum treatment of the solvent effect in which the reactionfield and the solvent accessible area is accounted for. To assessthe effect of the solvent, we tested the ability of simulationsto retain the experimental conformation of loop H2. We comparedthe different structures obtained at the end of the annealingprocess in terms of root mean square deviation (r.m.s.d.), forboth the backbone and for all atoms, root mean square (r.m.s.)fluctuation, solvent accessible surface area (ASA), hydrogenbonding network and - plot distribution. The relationship betweenthe r.m.s.d. and the internal energy of a structure is alsoevaluated in terms of precision and another possible methodfor obtaining the best conformation is discussed. The accuracyof modelling the coarse effect of the solvent and the similaritiesof the resulting structures with respect to the X-ray referencestructure are examined. The possible choice of one of thesesolvent models in the structure determination of an unknownloop structure is discussed     

The method of fundamental solutions for problems in static thermo-elasticity with incomplete boundary data

An inverse problem in static thermo-elasticity is investigated. The aim is to reconstruct the unspecified boundary data, as well as the temperature and displacement inside a body from over-specified boundary data measured on an accessible portion of its boundary. The problem is linear but ill-posed. The uniqueness of the solution is established but the continuous dependence on the input data is violated. In order to reconstruct a stable and accurate solution, the method of fundamental solutions is combined with Tikhonov regularization where the regularization parameter is selected based on the L-curve criterion. Numerical results are presented in both two and three dimensions showing the feasibility and ease of implementation of the proposed technique.     

A modified teaching–learning-based optimisation algorithm for bi-objective re-entrant hybrid flowshop scheduling

In this paper, a modified teaching–learning-based optimisation (mTLBO) algorithm is proposed to solve the re-entrant hybrid flowshop scheduling problem (RHFSP) with the makespan and the total tardiness criteria. Based on the simple job-based representation, a novel decoding method named equivalent due date-based permutation schedule is proposed to transfer an individual to a feasible schedule. At each generation, a number of superior individuals are selected as the teachers by the Pareto-based ranking phase. To enhance the exploitation ability in the promising area, the insertion-based local search is embedded in the search framework as the training phase for the TLBO. Due to the characteristics of the permutation-based discrete optimisation, the linear order crossover operator and the swap operator are adopted to imitate the interactions among the individuals in both the teaching phase and the learning phase. To store the non-dominated solutions explored during the search process, an external archive is used and updated when necessary. The influence of the parameter setting on the mTLBO in solving the RHFSP is investigated, and numerical tests with some benchmarking instances are carried out. The comparative results show that the proposed mTLBO outperforms the existing algorithms significantly.     

土地利用效益评估与在南部的实践

本文简要讨论了土地利用效益评价的内涵与原则,提出了两类评估方法,即专家估计效益综合指数法与土地直接产出法。在南部的实践说明两种方法的结果高度正相关。     

Shape optimization for tumor location

In non-invasive thermal diagnostics, accurate correlations between the thermal image at skin surface and interior human physiology are desired. In this work, an estimation methodology to determine unknown geometrical parameters of an embedded tumor is proposed. We define a functional that represents the mismatch between a measured experimental temperature profile, which may be obtained by infrared thermography on the skin surface, and the solution of an appropriate boundary problem. This functional is related to the geometrical parameters through the solution of the boundary problem, in such a way that finding the minimum of this functional form also means finding the unknown geometrical parameters of the embedded tumor. Sensitivity analysis techniques coupled with the adjoint method were considered to compute the shape derivative of the functional. Then, a nonmonotone spectral projected gradient method was implemented to solve the optimization problem of finding the optimal geometric parameters.     

Space and time localization for the estimation of distributed parameters in a finite element model

In this paper we study the problem of estimating the possibly non-homogeneous material coefficients inside a physical system, from transient excitations and measurements made in a few points on the boundary. We assume there is available an adequate Finite Element (FEM) model of the system, whose distributed physical parameters must be estimated from the experimental data.We propose a space–time localization approach that gives a better conditioned estimation problem, without the need of an expensive regularization. Some experimental results obtained on an elastic system with random coefficients are given.     

Controlling the diffusionless Lorenz equations with periodic parametric perturbation

Diffusionless Lorenz equations (DLE) are a simple one-parameter version of the well-known Lorenz model, which was obtained in the limit of high Rayleigh and Prandtl numbers, physically corresponding to diffusionless convection. A simple control method is presented to control chaos by using periodic parameter perturbation in DLE. By using the generalized Melnikov method, the parameter conditions could be obtained to guide the controlled DLE to a low-periodic motion. Moreover, the existence conditions of periodic orbits and homoclinic orbits in the system are given. Some results of the numerical simulation are also explained clearly by a rigorous analysis.     

Time-local formulation and identification of implicit Volterra models by use of diffusive representation

We present a time-continuous identification method for nonlinear dynamic Volterra models of the form HX=f(u,X)+v with H, a causal convolution operator. It is mainly based on a suitable parameterization of H deduced from the so-called diffusive representation, which is devoted to state representations of integral operators. Following this approach, the complex dynamic nature of H can be summarized by a few numerical parameters on which the identification of the dynamic part of the model will focus. The method is validated on a physical numerical example.     

QSATS: MPI-driven quantum simulations of atomic solids at zero temperature

We describe QSATS, a parallel code for performing variational path integral simulations of the quantum mechanical ground state of monatomic solids. QSATS is designed to treat Boltzmann quantum solids, in which individual atoms are permanently associated with distinguishable crystal lattice sites and undergo large-amplitude zero-point motions around these sites. We demonstrate the capabilities of QSATS by using it to compute the total energy and potential energy of hexagonal close packed solid ⁴He at the density .

Program summary

Program title:QSATSCatalogue identifier: AEJE_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJE_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 7329No. of bytes in distributed program, including test data, etc.: 61 685Distribution format: tar.gzProgramming language: Fortran 77.Computer: QSATS should execute on any distributed parallel computing system that has the Message Passing Interface (MPI) [1] libraries installed.Operating system: Unix or Linux.Has the code been vectorized or parallelized?: Yes, parallelized using MPI [1].RAM: The memory requirements of QSATS depend on both the number of atoms in the crystal and the number of replicas in the variational path integral chain. For parameter sets A and C (described in the long write-up), approximately 4.5 Mbytes and 12 Mbytes, respectively, are required for data storage by QSATS (exclusive of the executable code).Classification: 7.7, 16.13.External routines: Message Passing Interface (MPI) [1]Nature of problem: QSATS simulates the quantum mechanical ground state for a monatomic crystal characterized by large-amplitude zero-point motions of individual (distinguishable) atoms around their nominal lattice sites.Solution method: QSATS employs variational path integral quantum Monte Carlo techniques to project the system?s ground state wave function out of a suitably-chosen trial wave function.Restrictions: QSATS neglects quantum statistical effects associated with the exchange of identical particles. As distributed, QSATS assumes that the potential energy function for the crystal is a pairwise additive sum of atom–atom interactions.Additional comments: An auxiliary program, ELOC, is provided that uses the output generated by QSATS to compute both the crystal?s ground state energy and the expectation value of the crystal?s potential energy. End users can modify ELOC as needed to compute the expectation value of other coordinate-space observables.Running time: QSATS requires roughly 3 hours to run a simulation using parameter set A on a cluster of 12 Xeon processors with clock speed 2.8 GHz. Roughly 15 hours are needed to run a simulation using parameter set C on the same cluster.References:

• [1] 

  For information about MPI, visit http://www.mcs.anl.gov/mpi/.