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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 【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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ems

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[交流] 【求助】固体颗粒在碱性溶液中的侵蚀速率，如何模拟？

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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1楼 2008-12-01 08:56:49
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fegg7502

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wuchenwf(金币+2,VIP+0):xiexie hehe
个人觉得吸附可以的，看你的颗粒有多大？纳米级别以上的应该都可以的，
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2楼2008-12-01 11:09:00
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ems

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固体颗粒表面逐渐被侵蚀，用吸附模拟不对吧？
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3楼2008-12-02 16:02:15
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fegg7502

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ems(金币+6,VIP+0):thanks
也可以的，，吸附物会把被侵蚀的原子给拔出来，，想象你如果做氢气在氧化铜上面吸附的话！！是什么结果？是不是氧原子被H原子给拽出来了
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4楼2008-12-02 17:58:15
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ems

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引用回帖:
Originally posted by fegg7502 at 2008-12-2 17:58:
也可以的，，吸附物会把被侵蚀的原子给拔出来，，想象你如果做氢气在氧化铜上面吸附的话！！是什么结果？是不是氧原子被H原子给拽出来了

能否讲一下具体模拟步骤？
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5楼2008-12-05 14:47:09
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fegg7502

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wuchenwf(金币+2,VIP+0):xiexie
你把起腐蚀作用的分子作为被吸附物，，固体颗粒建一个周期性模型就可以了啊，被腐蚀的颗粒的原子会跟被吸附物反应，被拽出来，你仔细考虑一下，建议你把这个问题放到surface theory里面的帖子里面问，
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6楼2008-12-06 08:28:50
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zxzj05

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wuchenwf(金币+2,VIP+0):谢谢
ems(金币+2,VIP+0):请问用gulp如何做？具体说一下步骤？
表面腐蚀问题，
gulp可以模拟
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7楼2008-12-07 21:02:04
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ems

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引用回帖:
Originally posted by zxzj05 at 2008-12-7 21:02:
表面腐蚀问题，
gulp可以模拟

请问用gulp如何做？具体说一下步骤？
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8楼2008-12-09 08:44:58
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zxzj05

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fegg7502(金币+3,VIP+0):thanks
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
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9楼2008-12-09 15:46:37
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zxzj05

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fegg7502(金币+3,VIP+0):thanks
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
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10楼2008-12-09 15:48:57
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