PetroMod

PETROLEUM SYSTEMS MODELING SOFTWARE

PetroMod 2016
Version 2016.2

Dissolution and Diffusion of Components in Water

Reference Guide
*Mark of Schlumberger
Copyright © 2016 Schlumberger All rights reserved. 16-IS-147746
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4 Dissolution and Diffusion of Components in Water, Version 2016
Contents

1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7

Software . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
Who should use this software? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8

2. Workflow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9

Step 1: PVT Editor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11

Step 2: Component Editor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
Step 3: Kinetics Editor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
Step 4: Assign the kinetics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
Step 5: Simulator settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
Select the dissolution and diffusion options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
Select the relevant output overlays . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
Simulate the model and check the log . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
Step 6: Viewing the results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
Viewing the accumulation info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
Viewing the output overlays . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21

Appendix: Help and Support Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23

Submit a support request . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23

Additional help information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24

Contents
6 Dissolution and Diffusion of Components in Water, Version 2016
 1. Introduction

In this chapter

Software...................................................................................................... 8
Who should use this software?............................................................. 8

Introduction 7
Software

Software
The PetroMod software package fully integrates seismic, stratigraphic and
geological interpretations with multi-dimensional and multi-component simulations
of thermal, fluid-flow and petroleum migration histories in sedimentary basins.
The PetroMod 2D/3D Simulator is the most advanced commercially available
tool for 2D/3D oil and gas migration modeling and the only commercial system with
fully PVT-controlled modeling of n-component/3 phase relationships during the
entire migration process. You can choose between 4 petroleum migration modeling
methods: Darcy flow, Flowpath, Invasion percolation (IP) and Hybrid (Darcy,
flowpath, IP). Each method can be applied to the same input model.
You can include the dissolution and diffusion of components in the water phase in
the simulation run. PetroMod provides a default pressure/temperature function for
the solubility of methane in water and default values for the diffusion coefficient of
the dissolved methane. You can also define you own pressure/temperature functions
and diffusion coefficient for methane as well as other components.
View the results of a simulation run with dissolution and diffusion by selecting the
relevant overlays in Viewer 2D and Viewer 3D.
This reference guide leads you through the workflow for implementing the
dissolution and diffusion of components in a PetroMod model.

Who should use Specialist basin and petroleum system modelers whose responsibilities range from
this software? petroleum resource assessments on a regional scale, to petroleum charge risk
assessments on a play or prospect scale.

8 Dissolution and Diffusion of Components in Water, Version 2016

2. Workflow

In the PetroMod 2D/3D Simulator you can select the components that are to be
treated as soluble in the water phase during the simulation run.
You can activate dissolution for
• Methane
• Carbon dioxide
• Hydrogen Sulfide
• Other components (any other hydrocarbon component)
The solubility of components is implemented using the pressure/temperature
function that is defined for that component in the PetroMod PVT Editor and
assigned to the respective components in the Component Editor (Water
solubility).
A pressure/temperature function for Methane is pre-defined in the PVT Editor and
already assigned in the Component Editor. The function is based on the publication
of Duan et. al. (2006)1and defines the solubility of methane in water in Mol CH4 per
kg of water as shown in Fig. 2-1

Fig. 2-1 Solubility of methane in water as a function of pressure and temperature

[Link], Zhenhao; Mao, Shide(2006): “A thermodynamic model for calculating methane

solubility, density and gas phase composition of methane-bearing aqueous fluids from 273 to
523 K and from 1 to 2000 bar”. Geochimica et Cosmochimica Acta Vol: 70, Issue:13,3369-
3386.
Workflow 9
 If you want to implement water washing for Methane only, and want to use the
provided default values for the PVT function and the dissolution coefficient, you only
need to activate the settings in the Simulator and then simulate the model.
You can go straight to Step 5: Simulator settings.

For Carbon Dioxide, Hydrogen Sulfide and Other components there are no
pre-defined PVT functions or diffusion coefficients. To use these components, follow
the steps shown here. You also need to follow these steps if you want to use your
own PVT function or diffusion coefficient for methane.
Step 1: PVT Editor: Create a pressure/temperature function.
Step 2: Component Editor: Define the diffusion coefficient.
Step 3: Kinetics Editor: Define a kinetics with the custom component.
Step 4: Assign the kinetics: Assign the kinetics in PetroBuilder 2D or PetroBuilder 3D.
Step 5: Simulator settings: Activate dissolution and diffusion and choose the output
overlays.

10 Dissolution and Diffusion of Components in Water, Version 2016

 Step 1: PVT Editor

Step 1: PVT Editor

Use the PVT Editor to create a pressure/temperature function that describes the
solubility of a component in water. There are already functions for methane, but you
need to create your own functions for carbon dioxide, hydrogen sulfide and other
components. You can also create new functions for methane.
Open the PVT Editor from the PetroMod Command Menu.
The available PVT functions are listed in the PVT drop down list.

To create a new function, either copy one of the existing functions or create a new
function from scratch.

To create a PVT function by copying an existing function:

1 Select the function from the PVT drop down list

2 Click the Copy PVT button

3 Enter the name of the new PVT function in the Copy PVT dialog and click OK.
The new PVT function is created and listed in the drop down list. The fields in
the table are active.
4 Edit the fields.

5 Save the new PVT function.

To create a new PVT function from scratch:

1 Click the New PVT button .

2 Enter the name of the new PVT function into the Create PVT dialog and click
OK.
The new PVT function is created and listed in the drop down list. The new
function is empty.
3 Fill in the new PVT function.

4 Save the new PVT function.

After creating a PVT function, you can assign the function to a component in the
Component Editor.

Workflow 11
Step 2: Component Editor

Step 2: Component Editor

The diffusion coefficient and PVT function (water solubility function) are assigned to
components in the Component Editor.
To use your own diffusion coefficient or PVT function, you need to create a new
component in the Component Editor and enter the coefficient and PVT function for
that component. The easiest way to create a component is to copy an existing
component and then edit the copy.
To implement diffusion and dissolution for methane, carbon dioxide or hydrogen
sulfide, the name “methane”, “carbon dioxide” or “hydrogen sulfide” must appear in
the component name. Otherwise, the PetroMod Simulator will not recognize the
component as a methane, carbon dioxide or hydrogen sulfide component.
1 Open the Component Editor.
2 Copy the component:
a. Select the group containing the component you want to copy.

b. All components in the group are shown in the table. Select the row
containing the component.

c. Right-click and select Copy.

d. Right-click in an empty row at the bottom of the table and select Paste.
In the example shown here, the Methane component has been copied and
pasted to the bottom of the table. The component is automaticaly given the
suffix “-01”.

12 Dissolution and Diffusion of Components in Water, Version 2016

 Step 2: Component Editor

3 Enter the diffusion coefficient values in the DO and EA columns and select the
water solubility function (PVT function).
For information on the diffusion coefficient, see Step 5: Simulator settings.
To enter the water solubility function, double-click the cell and select a function
from the list. The list contains all the functions that are defined in the PVT
Editor (see also Step 1: PVT Editor).

4 Save the changes.

Workflow 13
Step 3: Kinetics Editor

Step 3: Kinetics Editor

After creating the component, create a new kinetics and add the component to the
kinetics. The easiest way to create a new kinetics is to copy an existing kinetics and
then edit the copy (for information on copying kinetics, see the Kinetics Editor User
Guide).
1 Open the Kinetics Editor.
2 Make a copy of the kinetics you would like to use and then select the copy in
the Kinetics pane. In this example, the PM_TII_Brown_Limestone kinetics has
been copied and given the suffix “_methane”.

3 Add the component you created in the Component Editor to the kinetics.
In this example, the original Methane component is replaced by the new
Methane_01 component: Right-click the component name in the General tab,
select Modify cell(s) and then choose the component from the list.

14 Dissolution and Diffusion of Components in Water, Version 2016

 Step 3: Kinetics Editor

When you replace a component, the ratio, sorption, frequency factor and
activation energies are taken from the original component.

• • • • • •
Note: To add a component without replacing an existing component, click the Add
component button, select the component from the list and click OK.

Workflow 15
Step 4: Assign the kinetics

Step 4: Assign the kinetics

Assign the kinetics to your model in PetroBuilder 2D or PetroBuilder 3D.
1 Open the Facies Definition table.
2 Assign the kinetics:

16 Dissolution and Diffusion of Components in Water, Version 2016

 Step 5: Simulator settings

Step 5: Simulator settings

To simulate a model with dissolution and diffusion, you need to perform three steps
in the Simulator interface:
Select the dissolution and diffusion options
Select the relevant output overlays
Simulate the model and check the log

Select the These options are in the Water Phase dialog (Fig. 2-2). Expand the Processes &
dissolution and Tools folder in the Simulation Options pane and click Water Phase to open the
diffusion options Water Phase dialog.

Fig. 2-2 The Water Phase dialog

Dissolution
Select the components that are to be treated as soluble in the water phase during
the simulation run. The Other components checkbox means any other
hydrocarbon component.
The solubility of components is implemented using the pressure/temperature
function that is defined for that component in the PetroMod PVT Editor and
assigned to the respective components in the Component Editor (Water
solubility). A pressure/temperature function for Methane is pre-defined in the PVT
Editor and assigned in the Component Editor.

Workflow 17
Step 5: Simulator settings

The water solubility of components is pressure and temperature dependent.

However, other factors can influence this solubility. The water solubility fraction
factor combines all potential reduction factors in water. The most important part of
this factor is that gases can only be dissolved in water along the actual migration
paths. Those paths may well be smaller than the finite elements in your model.
Therefore, not all pore water in a simulator cell should be available for dissolution in
water.
There are two options for setting the water solubility fraction factor:

• The Global water solubility fraction

factor is applied to all lithologies in the model. It specifies the fraction of the pore
water in a simulator cell that is available for dissolution. The default value is 1. So,
by default all pore water is available for dissolution. Using a factor of 0.1, for
example, would mean that 10% of the pore water would be available for
dissolution.

• Select this checkbox to use the values in

the Miscellaneous > Pore Water tab of the Lithology Editor instead of the
global value.

Diffusion
Select the Diffusion checkbox to include the diffusion of components dissolved in
water in the simulation run.
The diffusion coefficient of dissolved components in the water phase is defined by
two equations:
Pure diffusion coefficient in water:

Effective diffusion coefficient in porous media:

The default diffusion coefficient parameters D0 and Ea for methane are set to 27.09
[km²/my] and 3.705 [kJ/mol] respectively. 1 To change D0 and Ea for a component
you must edit the respective columns in the Component Editor (see Step 2:
Component Editor).
The effective diffusion coefficient within porous media is also dependent on:

• porosity

• constrictivity  which is the ratio between the component diameter and the pore
diameter.

[Link] further reference, see these two publications:

Oelkers, Eric H. "Calculation of diffusion coefficients for aqueous organic species at
temperatures from 0 to 350 C.” Geochimica et Cosmochimica Acta55.12 (1991): 3515-3529.
Grathwohl. Diffusion in natural porous media: Contaminant transport, sorption/desorption
and dissolution kinetics. Kluwer Academic (1998).
18 Dissolution and Diffusion of Components in Water, Version 2016
 Step 5: Simulator settings

• tortuosity  which describes the pore-geometry or how tortuous the path of

diffusion is within the rock.

--
The ratio  describes a diffusion coefficient adjustment factor. There are two
options for setting the diffusion coefficient adjustment factor:

• The factor you enter here is applied

globally to all the lithologies in your model.

Select this checkbox to use the lithology-

dependent values for  and  you entered in the Miscellaneous > Pore Water
tab of the Lithology Editor instead of the global factor.

Select the relevant To view the results of dissolution and diffusion, you need to select the relevant
output overlays overlays in Output dialog of the Simulator interface (Fig. 2-3).

Fig. 2-3 Output dialog

The following overlays are relevant:

• Masses>InPlace>HC Mass in Water: These overlays display the accumulated
masses including the adsorbed masses (free liquid + free vapor+ adsorbed). The
overlays are mass balanced and therefore quantitative.

Workflow 19
Step 5: Simulator settings

• Petroleum Properties>Water Diffusion Coefficient: This overlay shows the

distribution of the water diffusion coefficient.
• Petroleum Properties>Component Saturation in Water: This overlay
shows the distribution of the water saturation.

Simulate the model Run the simulation as usual. When the simulation has finished, check the simulator
and check the log log file. Under the List of Components you should see the component that you
created in the Component Editor (Fig. 2-4). In this way, you can make sure the
Simulator recognized the component and included it in the simulation run.

Fig. 2-4 Simulator log

20 Dissolution and Diffusion of Components in Water, Version 2016

 Step 6: Viewing the results

Step 6: Viewing the results

After simulating the model, you can view the results in Viewer 2D or Viewer 3D. This
section shows the results for a 3D model.

Viewing the Right-click an accumulation either on the Organizer, 3D View or Map View and
accumulation info select Accumulation info... from the context menu.
The Accumulation Info dialog will open. The dialog shows details for each
component in the accumulation. In Fig. 2-5, the dialog shows the percentage mass
of methane in the accumulation for a model that was simulated with a customized
methane component.

Fig. 2-5 Percentage mass of methane with customized diffusion coefficient.

Viewing the output Select the relevant output overlays to view the results of the simulation run with
overlays diffusion and dissolution.
Fig. 2-6 and Fig. 2-7 show example results for two different overlays.

Workflow 21
Step 6: Viewing the results

Fig. 2-6 HC Mass in water (Bulk)

Fig. 2-7 Water diffusion coefficient

22 Dissolution and Diffusion of Components in Water, Version 2016

 Appendix: Help and Support
Information
PetroMod is provided by © Schlumberger. The software has been designed by the
Schlumberger Aachen Technology Center (AaTC).

Submit a support 1 Visit the Schlumberger Software website at [Link]

request
2 Click Support on the menu bar.
3 Login or Register.
The Support page offers these services:

4 Submit your request in one of these ways:

• Create a ticket: Click Support Services first, then Tickets, to create a
ticket that will be sent to the Customer Care Center. In the ticket, you must
specify the software product, version, and platform.
• Data Exchange: Use this service to attach files to a ticket or upload files via
Secure File Transfer.
1. Click Support Services.
2. Click Start Exchange.
3. Enter the Ticket Incident Number and your E-Mail address.
4. Select the HTML or Java Applet UI upload method: HTML has a default file
size limit of 2GB. Java has no file size limit.
• Telephone: Click Support Services, then click Call or Email us to find
the telephone numbers of support personnel in your region.
• Email: Send an email to customercarecenter@[Link].
Subject: Software product (e.g. PetroMod)
Email content: Product version, module (e.g. PetroBuilder 3D), description of
the issue, how you tried to solve the issue, screenshots, your phone number
and email address.
User Guide 23
Additional help PetroMod provides the following help information:
information
• The PDFs of the user guides, installation guide, and release notes are included in
the installer and can be downloaded from the Documentation page of the
Schlumberger Software website.

• Task and process-specific information is available via these buttons in

PetroMod.
• The PetroMod Help Center provides online access to the user guides and links to
the Schlumberger Software website. Open the Help Center from the Help menu
in any PetroMod module.

24 Dissolution and Diffusion of Components in Water, Version 2016