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【求助】固体颗粒在碱性溶液中的侵蚀速率，如何模拟？
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如题。 望不吝指教。 奉送20金币。 [ Last edited by freshgirl on 2009-6-25 at 16:07 ] |
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fegg7502
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2楼2008-12-01 11:09:00
3楼2008-12-02 16:02:15
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4楼2008-12-02 17:58:15
5楼2008-12-05 14:47:09
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6楼2008-12-06 08:28:50
zxzj05
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7楼2008-12-07 21:02:04
8楼2008-12-09 08:44:58
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fegg7502(金币+3,VIP+0):thanks
fegg7502(金币+3,VIP+0):thanks
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我对gulp具体操作不怎么会， 是听见别人讨论， 用gulp模拟核燃料钚铀表面氧化和腐蚀过程 建议上官方网站 GULP (General Utility Lattice Program) 【URL】 http://gulp.curtin.edu.au/ 【收费情况】 免费 GULP is available free of charge to academics working in Universities subject to the conditions that the software is not distributed to anyone else in any form and that it is not used for commercial research. For commercial organisations and Government laboratories the program may be obtained from Molecular Simulations Incorporated. 【用途】 GULP is a program for performing a variety of types of simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material. In particular GULP is designed to handle both molecular solids and ionic materials through the use of the shell model. One difference between GULP and other similar programs is that symmetry is used for solids to accelerate the calculations and to simplify the input. This can lead to up to an order of magnitude improvement in computational efficiency. Overview of GULP capabilities System types bulk materials (3-D) clusters (0-D) defects (0-D) Energy minimisation constant pressure / volume shell only relaxations (optical) breathing only relaxations symmetry adapted relaxation unrestrained relaxation constraining of internal and cell coordinates Newton/Raphson, conjugate gradients or Rational Function Optimisers DFP or BFGS updating of the hessian automatic scanning of potential energy surfaces partial occupancies of sites allowed Transition states location of n th order stationary points mode following Crystal properties elastic constants bulk modulus Young's modulus Poisson's ratio static dielectric constants high frequency dielectric constants refractive indices piezoelectric constants phonon frequencies phonon densities of states projected phonon densities of states phonon dispersion curves Patterson symmetry used in k space zero point vibrational energies entropy (constant volume) heat capacity (constant volume) Helmholtz free energy electrostatic potential electric field electric field gradients Defects Mott-Littleton method defect energies transition states for defect migration defect frequencies Fitting empirical fitting to elastic constants, static and high frequency dielectric constants, lattice energy, piezoelectric constants, gradients, frequencies, electrostatic potential and structure simultaneous relaxation of shell positions and radii during fitting relax fitting - fit to displacements rather than to gradients. This also means that the properties of the relax structures are fitted fit to multiple structures simultaneously vary core/shell charge split vary all charges fit QM derived energy surfaces to obtain interatomic potentials Genetic algorithms for fitting/optimisation Molecular dynamics (NVE) - currently without shells Libraries of potentials option available to have libraries of standard potentials libraries available for zeolites and metal oxides zeolites metal oxides (Bush et al) metal oxides (Lewis and Catlow) glasses metals (Sutton and Chen) Shell models dipolar spherical breathing Electronegativity equalisation method determine charge distributions for silicates and organic systems Structure analysis bond lengths distances angles torsion angles density and cell volume Structure manipulation construct full cell from asymmetric unit create supercells File generation for other programs Marvin input (without surface specification) XTL files CSSR files (for Cerius2) Archive files (for Cerius2/InsightII) XR files (for G-VIS) FDF files (for SIESTA) THBREL/THBPHON input (no longer supported) Potential models in GULP Buckingham Buckingham four range Lennard-Jones (either in A and B or epsilon and sigma form) Morse (with and without coulomb offset) Harmonic (with and without coulomb offset) Spring (for core-shell interactions) Coulomb (pure coulomb offset) General (Aexp(-r/rho)/r**m -C/r**n) Splined potentials (rational function or cubic) Covalent-exponential Rydberg Inverse Gaussian Coulomb x erfc Three-body harmonic (with or without exponential decay) Axilrod-Teller three-body potential Exponentially decaying three-body term Stillinger-Weber two and three-body terms with cutoff smoothing Bond-bond cross term three-body potential Urey-Bradley three-body potential Murrell-Mottram potential Four-body torsional (standard and Ryckaert-Bellemans) Breathing shell potential (harmonic) Embedded Atom Method - Sutton-Chen and other forms 【备注】 Scientific details about GULP can be found in the following papers: 1. GULP - a computer program for the symmetry adapted simulation of solids, J.D. Gale, JCS Faraday Trans., 93, 629 (1997); 2. Empirical potential derivation for ionic materials, J.D. Gale, Phil. Mag. B, 73, 3, (1996). 【相关链接】 Database of Published Interatomic Parameters 英国帝国理工学院：化学系 |
9楼2008-12-09 15:46:37
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fegg7502(金币+3,VIP+0):thanks
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MS里面也带有一个gulp， 但是功能远远不及原始程序， http://accelrys.com/products/materials-studio/modules/GULP.html |
10楼2008-12-09 15:48:57