给水

 

Visual MINTEQ was developed from the DOS program MINTEQA2, which was originally coded by the U.S. Environmental Protection Agency (EPA). Since 2000, when Visual MINTEQ was first published on the web, it has departed considerably from the original MINTEQA2 code,and therefore it is today a program on its own right. The aim of the program is to simulate equilibria and speciation of inorganic solutes in natural waters. The development of Visual MINTEQ was supported by the Swedish Research Council (VR) and by the Foundation for Strategic Environmental Research (MISTRA). You are free to download it to your own PC from the following WWW address:

 

Visual  MINTEQ 3.1 Download

 

A help file, vminhelp.htm, can be accessed from the program by clicking Help – Open help file. Consult the help file for topics not covered by this brief tutorial.

 

Visual MINTEQ由DOS程序MINTEQA2发展而来，而MINTEQA2的源码是由美国环境保护署(EPA)编写。但自2000年MINTEQ首次在网络上发布以来，它所使用的代码已经和MINTEQA2的代码有很大的差异了，如今的Visual MINTEQ程序已拥有自己的版权。Visual MINTEQ主要目的是模拟天然水体中无机溶质的平衡和组分。瑞士研究理事会（Swedish Research Council）和战略环境研究基金会为Visual MINTEQ的开发的提供了大力支持（Foundation forStrategic Environmental Research）。

 

你可以进入下面的网站连接免费下载最新版的Visual MINTEQ。

 

Visual  MINTEQ 3.1 官方下载

 

下载地址：百度网盘

提取码：runr

 

完成Visual MINTEQ的安装后，点击程序界面顶部的Help选项可以打开程序的帮助文档vminhelp.htm，在帮助文档中可以查阅本教程以外的主题内容。

 

Define the problem
When you start working with MINTEQ, the first thing to do is to define the problem. If you have an old problem file with indata, you File – Open from the scroll-down menus. Otherwise,you will add the data of the problem yourself, starting from the Main menu, which is shown when the program is opened for the first time. On the Main menu, check the following:

 

明确问题
使用MINTEQ前，首先要明确待解决的问题。如果要打开已有的文件，可以从File – Open弹出的窗口中选择已有的文件。如果想在新文件中添加数据，可以点击Main menu选项，该选项在程序第一次运行时会显示出来。
在Main menu窗口中，依次完成如下操作：

 

 

•If the pH value is known, it is ’fixed’ in the problem, so choose this option and enter the pH value. If the pH is to be calculated, you should generally choose ’Calculated from mass and charge balance’ although you can also choose ‘Calculated from mass balance’ in some cases. For more details see the Visual MINTEQ user guide, accessible from the help file system.

 

•程序界面有一个‘pH’框，如果已知待解决问题的pH值，可以在框内输入相应的pH值；如果需要计算待解决问题的pH值，可以在下拉选项中选择‘Calculated from mass and charge balance’，程序会根据质量和电荷平衡计算pH值，也可以选择‘Calculated from mass balance’，程序会根据质量平衡计算pH值。
详细的操作可以查阅Visual MINTEQ帮助文档vminhelp.htm。

 

 

• If the ionic strength is fixed or not (in the same manner as for the pH). In most cases, you let the ionic strength be determined by the program. If so leave it at the option ‘to be calculated’.

 

•程序界面有一个离子强度‘ionic strength’框，输入或计算离子浓度的方法与pH值的操作相同。在多大数情况下，可以选择‘to be calculated’由程序计算离子强度。

 

 

• Choose the concentration units for the input data. Remember one important thing, however: Regardless of what concentration unit you choose, the results in the output will be shown in mol/l.

 

•在‘concentration units’下拉菜单中选择输入数据的浓度单位。需要注意的是，无论输入数据使用的是何种浓度单位，程序计算结果都以mol/L显示。

 

 

• If the water contains dissolved organic matter, there is a choice between three different models (Gaussian DOM, SHM and NICA-Donnan); you are advised to use SHM or NICA-Donnan because these are modern advanced models that are considered to be state-of-the-art, whereas the Gaussian DOM model was inherited from earlier MINTEQA2 programs. To use NICA-Donnan or SHM for aqueous speciation, you should not click ”Add SOM”; instead choose DOC (NICA-Donnan) or DOC (SHM) from the list of components. For more detailed instructions, see the help file “vminhelp.htm” under the link “Humic complexation”.

 

•如果水体中包含溶解性有机质，则有三种可供选择的模型用于计算水中的物质形态，分别是Gaussian DOM模型，SHM模型和NICA-Donnan模型。这三种模型被认为是目前最先进的吸附模型，其中Gaussian DOM模型继承了早期MINTEQA2程序的算法。
使用NICA-Donnan模型或者 SHM模型模拟水中的物质形态时，必须取消“Add SOM”的勾选，只需从‘list of components’下拉菜单中选择DOC (NICA-Donnan) 或者 DOC (SHM)模型即可。
详细的操作可以查阅程序Visual MINTEQ帮助文档vminhelp.htm的‘Humic complexation’章节。

 

 

 

• The temperature. Chemical reactions are temperature-dependent. Visual MINTEQ corrects equilibrium constants for temperature by using the van’t Hoff equation. Note that these corrections are done at runtime, which means that the log K entered into the program should always be valid for 25oC (in other words, you don’t need to correct any constants yourself)

 

•设置温度。因为化学反应是随温度发生变化的， Visual MINTEQ程序中使用van’t Hoff 方程纠正温度平衡常数Log K。这些平衡常数是在程序运行过程中进行纠正的，纠正后的‘Log K’是标准平衡常数（25℃），换句话说，你只需要输入实验时溶液的真实温度，剩下的纠正就交给程序来完成。

 

 

• Add the components of the problem, as well as their concentrations. This is done under the heading ”Add components”, where you feed in one component at a time, together with its total concentration. Don’t forget to press the button Add to list after each new component! Alternatively, you can state a fixed activity of a component, but this option is used much less often. By pressing the button View & Edit list you can edit the concentrations of individual components or delete them from the problem.

 

•在‘Add components‘下面的两个框口中选择要添加组分名称（components name）和组分的浓度（total concentrations）。如果有多个组分需要添加，每次添加一个组分的名称和浓度后记得点击‘Add to list’按钮，这样才能将所有的组分添加到程序中。如果需要添加一组浓度恒定的组分，可以点击‘fixed activity’,然后在‘Species name’中选择或输入组分的名称，然后在‘fixed activity’框内输入组分的浓度，但是这个操作很少能用得着。
组分添加完成后，就可以点击‘View/edit list’，在弹出的‘componets in the present problem’窗口内可以编辑各组分的浓度，或者将组分从列表中删除。

 

 

 

 

Components in Visual MINTEQ Visual MINTEQ中溶液组分的积木方法 A component is the form of a chemical compound that Visual MINTEQ uses as a building block in chemical reactions. Some examples of components in MINTEQ are: H+, Cl-, Ca2+, SO42-, CO32- and PO43-. Many ions are not components, e.g. HCO3- and H2PO4-. The reason is that they may be expressed from other components:   Visaul MINTEQ将组成化合物的组分看成化学反应中的积木块。其数据库内置了大多数组分，例如： H+, Cl-, Ca2+, SO42-, CO32- 和PO43-。   但是，还有很多组分是没有内置的，例如：HCO3- 和 H2PO4，因为它们或许可以通过其它的组分组合得到，表达形式如下： HCO3- ⇌ H+ + CO32- H2PO4- ⇌ 2H+ + PO43-   The choice of the component species is rather arbitrary, so it is possible to use HCO3- as a component rather than CO32-. If so, CO32- would be defined in the following way: CO32- ⇌ HCO3- – H+   Visaul MINTEQ并没有严格规定化合物或离子的组合方式，用户可以根据电离和水解方程式灵活地选择组分。所以用户可以使用HCO3-替代CO32-，这样的话，CO32-表达式如下： CO32- ⇌ HCO3- – H+   However, since all reactions are defined with a given component, it is heavy work to edit the databases should you wish to change a component, so this is normally not done. When the concentration of, for example, PO43- is stated in the Main Menu, it is important to note that you in fact state the total concentration of all PO4 species (e.g., TOTPO4). In the output lists of the results section however, the concentrations of the different PO4 species will be shown separately, except on the page ”Equilibrated mass distribution”, in which the total concentration of phosphate will be given.   因为所有的化学反应式都需要给出反应式的组分，如果要编辑一个反应式所有组分的数据库其工作量是相当大的，所以，通常不需要在组分列表里面把反应式的所有组分都列出来。例如，在Main Menu窗口中声明PO43-的浓度时，实际上是声明了总的PO4浓度。在程序的Output输出结果窗口中会列出PO4的所有形态，点击‘Equilibrated mass distribution’按钮可以查看反应结果中总磷浓度。   Visual MINTEQ 3.1 – 11   Remember that you should always define more components than fixed species in Visual MINTEQ. In some cases you may receive a message, which tells you this. In these situations, Visual MINTEQ will usually add a small concentration of one more component that does not influence the result.   需要注意的是：为了避免Visual MINTEQ内置组分的缺失，最好多定义一些反应式中可能出现的组分。在一些案例中，运行程序时Visual MINTEQ可能会提示：在当前条件下，Visual MINTEQ的运行结果通常会增加不止一个浓度比较底的组分，但并不会影响模拟结果。

 

By using the scroll-down menus, you can choose among a large number of alternatives, which modifies your input data in various ways. Here are some of the most common options (we suggest that you test these and other alternatives yourself).

学会使用程序界面顶部选项的下拉菜单，能有效提高数据的输入效率，下面介绍一些常见的操作，建议初学者将每个选项的菜单栏都细细琢磨一下。

 

 

• Parameters – Inorganic carbon. If you have a measurement of the carbonate alkalinity, state it here. There are four different units you can choose from.

 

•参数Parameters – 无机碳Inorganic carbon。如果需要测量碳酸盐碱度，可以点击 ‘Specify alkalinity‘，在弹出地窗口中有四种碳酸盐形态，选择一种形态后在右边框内填入碳酸盐浓度。

 

 

• Solid phases – Specify infinite solid phases. If you know that you have equilibrium with respect to a certain solid phase, you define what phase it is and its equilibrium constant at 25oC (log Ks0). You also supply the reaction enthalpy ΔHr0, which is used when the constant is corrected for temperature. If you accept the values suggested, you do not change anything here. Click Add to add the solid phase to your problem.

 

•固相Solid phases-指定无定形固相Specify infinite solid phases。如果你确信存在某种固相平衡，就可以从‘Name of Soild’中选择相应的固相，程序会自动给出反应式的平衡常数和焓，如果接受这两个内置的数值，就可以点击’Add’按钮，将固相添加到项目中。如果有更好的数据，也可以手动填写数据，在log Ks 框内填写25℃条件下反应式的平衡常数logKs，当需要对平衡常数进行校正时，还可以在ΔHr框内填入反应式的焓。

 

• Solid phases – Specify possible solid phases. The same as Specify infinite solid phases except that equilibrium is assumed to occur only if the concentrations of the species involved are found to be sufficiently large; this will cause precipitation of the phase. In the calculations, the program will equilibrate the solution with this phase absent, but if it finds that the speciated solution is oversaturated with respect to this phase, MINTEQ will recalculate the problem assuming that the water is in equilibrium with the phase.

 

•固相Solid phases -指定可能固相 Specify possible solid phases。除程序认为反应物的浓度足够大时才会发生反应平衡外，其原理和‘Solid phases-Specify infinite solid phases’是相同。这项操作可以能会产生一些沉淀物质，在沉淀物质浓度小的情况下不会影响反应平衡的计算。但如果程序认为沉淀物质浓度出现过饱和情况时，就会假设水体在过饱和沉淀物存在的情况下处于平衡状态，MINTEQ就会重新计算反应平衡。

 

 

 

• Adsorption. Here you can add parameters and constants for several different surface complexation models and empirical adsorption equations. Detailed instructions are found in the help file ”vminhelp.htm” under the link ”Adsorption problems”.

 

•吸附。在表面络合反应‘Adsoption- surface complexation reactions’在中可以设置多种表面络合模型或者经验吸附方程的参数和常数。
详细的操作可以查阅程序Visual MINTEQ帮助文档vminhelp.htm的‘Adsorption problems’章节。

 

 

 

• Gases – Specify. This page is useful particularly for stating fixed partial pressures of CO2. If the ”CO2” option is selected, the first line will show the atmospheric CO2 pressure. On the next line, you enter the value as a multiple of the atmospheric CO2 pressure. Don’t forget to press Add to add the gas to the problem.

 

•气体Gases – 物质Specify。这个页面主要是用来设置反应体系中CO2分压，选中第一个选项后就可以输入CO2气体压力。也可以在第二个选项中输入特定温度下反应体系中CO2分压。操作完成后记得点击‘Add’按钮。

 

 

• Redox – Specify redox couples. Before calculating the speciation of different redox sensitive species, you need to start here and define the redox couples you are interested in. Once you have done this, Visual MINTEQ will suggest a pe value (electron activity). This value can be changed under Parameters – Specify pe and Eh. See also the help file under “Redox problems”.

 

•氧化还原反应Redox – 指定氧化还原电子对Specify redox couples。在计算氧化还原感受物的物质形态之前，要在’Specify redox couples’中选择需要观察的氧化还原电对，程序会给出内置的数值，也可以手动调整数值。内置的氧化还原点对数据可以在’ Parameters – Specify pe and Eh’中查看。
详细的操作可以查阅程序Visual MINTEQ帮助文档vminhelp.htm的‘Redox problems’章节。

 

 

• Multi-problem / Sweep. This option enables you to run many different problems at the same time. There are four different options on the menu; the Multi-problem generator enables you to define a number of problems in the same file; the concentration of the components may be different. However, when you have a number of almost identical problems, you can choose the Sweep option. This option is particularly useful when you illustrate the pH-dependence of different processes; if so the pH is varied whereas all the other components remain constant. The Titration option enables you to simulate, e.g., acid-base titrations with a constant addition of acid or base. Further down the Multi-problem / Sweep menu, you can choose a number of components and species that are to be shown on a separate list of output results.

 

•多任务/全局应用Multi-problem / Sweep。这个选项允许程序进行多任务计算。有四种模式可供选择；‘Multi-problem generator’允许程序在一个项目文件中定义多个任务；进行多任务计算时，如果任务相同，但组分的浓度不同时，可以选择‘Sweep’，特别是在进行多个pH-dependence任务时，程序会在维持组分的浓度不变而改变pH的情况下计算化学反应。‘Titration’选项允许模拟恒定添加酸或碱的酸碱滴定实验。在‘Add comp./species’下拉菜单中可以选择想在计算结果列表中出现的组分和物质。

 

 

Running Visual MINTEQ
When you are finished with defining your problem, you are advised to save your input data in a file, particularly if you would like to access them again later without repeating all the steps above.You do this through choosing File – Save. After this it’s time to run the problem; press Run. This will start the calculation program, which appears as a black box on the screen. When the program has finished running, you close it by pressing OK in the box shown. After this, the results will be displayed.

 

运行Visual MINTEQ
设置完待解决问题的数据后，先保存文件，再点击‘run’运行程序就会出现计算结果。

 

Interpretation of results

结果分析
The first page shown is the main Output page. In the upper part of the page, the equilibrium pH and ionic strength will be shown. If you had used a fixed value of pH and ionic strength, the value you had defined will of course be shown here. You will also be informed on the number of iterations required to reach a solution, and the calculated equivalent concentrations of anions and cations will be shown. The latter is useful to examine the apparent charge balance of the solution. If you had choosen one of the Multi-problem / Sweep options, a text box appears showing the number of the problem that the results apply to (you can switch to the other output results through scrolling). In addition, you will see a button (Selected sweep results), which directs you to a page of selected results for all the problems you have run. You may also export the results to Excel. The lower part of the Output page is dominated by a results list showing the concentration, activity and the logarithm of the activity for all species (ions, complexes etc.). From Options in the scroll-down menu, you can export these results to Excel. When clicking the button View Species Distribution you are transferred to page showing the percentage (on a molar basis) of the total concentration of each component that is distributed on each species in solution. However, to appear in the list, the species should contribute to at least 0.01 % of the total concentration of the component.

 

在‘Output page’页面上方显示的是反应平衡状态下的pH和离子强度。如果运行程序前手动设置了pH和离子强度，那么这里显示的就是手动设置的数值。还可以在‘number of iterations’中设施迭代次数，根据迭代结果选择一个比较满意的正负电荷平衡。如果程序执行的是多任务计算‘Multi-problem / Sweep’，可以点击‘Select sweep results’查看各任务的计算结果。另外，点击窗口顶部的‘Options’可以将所有物质（离子、复合物等）的浓度、活度和活性对数的结果表格导出Excel。点击‘View Species Distribution’可以查看溶液中含某种组分的物质占组分总摩尔浓度的百分比，主要注意的是，当百分比小于0.01%的物质不会显示在列表中。

 

 

 

 

If you choose Display Saturation Indices you will get a list showing whether the equilibrium solution is over- or undersaturated with respect to different solid phases. Please note that the constants for the solid phases have been recalculated if the temperature is different from 25oC.
Also note a detail that can cause some confusion: the saturation index is always calculated by comparing with the database values in the program. Therefore, if you had changed the equilibrium constant when you defined the problem, the program will compare the ion activity
product in solution with the database value of the constant.

 

点击‘Display Saturation Indices’，溶液体系中的固相无论是处于饱和状态还是处理非饱和状态均会列出。
需要注意的是：
1、如果溶液的反应体系初始温度不是25℃，程序就会重新计算固相的反应平衡常数。
2、运行结果中反应溶液内的固相饱和指数是参考程序内置的饱和指数计算出来的（大于或小于），因此，在程序运行准备工作阶段，手动设置了平衡常数，程序会对比溶液中的离子活性产物平衡常数与数据库中的平衡常数。

 

 

Finally, on the page Equilibrated Mass Distribution the total concentration of each component will be shown, as dissolved, adsorbed and precipitated phases.

 

最后，在‘Equilibrated Mass Distribution’程序会给出反应平衡中组分的各种形态（溶解态、吸附态和沉淀态）摩尔浓度占组分总摩尔浓度的百分比。

 

 

Good luck!
好好学习！

 

下载地址：百度网盘

提取码：runr

 

 

参考文献：

Visual MINTEQ_tutorial

 

2014年03月学习软件笔记，图片为Visual MINTEQ 3.1截图

2021年07月22日整理发布于本站（有删减）

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