Modeling of a chemical process using SimCentral AWC NA Presentations Day... · 2019-11-21 · Shell...

Copyright of Shell Global Solutions International b.v.

Modeling of a chemical process using SimCentral®

Mantravadi Vasudeva, Process Eng. Specialist, Shell India Markets, Pvt. LtdDaniel Eriksen, Researcher, Shell Global Solutions International b.v.Ashok Dewan, Manager – Process Simulation, Shell Global Solutions (US) Inc.

1Nov 13th 2019


Cautionary NoteThe companies in which Royal Dutch Shell plc directly and indirectly owns investments are separate legal entities. In this pre sentation “Shell”, “Shell group” and “Royal Dutch Shell” are sometimes used for convenience where references are made to Royal Dutch Shell plc and its subsidiaries in general. Likewise, the words “we”, “us” and “our” are also used to refer to Royal Dutch Shell plc and subsidiaries in general or to those who work f or them. These terms are also used where no useful purpose is served by identifying the particular entity or entities. ‘‘Subsidiaries’’, “Shell subsidiarie s” and “Shell companies” as used in this presentation refer to entities over which Royal Dutch Shell plc either directly or indirectly has control. Entities and unincorporated arrangements over which Shell has joint control are generally referred to as “joint ventures” and “joint operations”, respectively. Entities over which Shell has significant influence but neither control nor joint control are referred to as “associates”. The term “Shell interest” is used for convenience to indicate the direct and/or indirect ownership interest held by Shell in an entity or unincorporated joint arrangement, after exclusion of all third-party interest.

This presentation contains forward-looking statements (within the meaning of the U.S. Private Securities Litigation Reform Act of 1995) concerning the financial condition, results of operations and businesses of Royal Dutch Shell. All statements other than statements of historical fact are, or may be deemed to be, forward-looking statements. Forward-looking statements are statements of future expectations that are based on management’s current expectations and assumptions and involve known and unknown risks and uncertainties that could cause actual results, performance or events to differ materially from those expressed or implied in these statements. Forward-looking statements include, among other things, statements concerning the potential exposure of Royal Dutch Shell to market risks and statements expressing management’s expectations, beliefs, estimates, forecasts, projections and assumptions. These forward-looking statements are identified by their use of terms and phrases such as “aim”, “ambition’, ‘‘anticipate’’, ‘‘believe’’, ‘ ‘could’’, ‘‘estimate’’, ‘‘expect’’, ‘‘goals’’, ‘‘intend’’, ‘‘may’’, ‘‘objectives’’, ‘‘outlook’’, ‘‘plan’’, ‘‘probably’’, ‘‘project’’, ‘‘risks’’, “schedule”, ‘‘se ek’’, ‘‘should’’, ‘‘target’’, ‘‘will’’ and similar terms and phrases. There are a number of factors that could affect the future operations of Royal Dutch Shell and could cause those results to differ materially from those expressed in the forward-looking statements included in this [report], including (without limitation): (a) price fluctuations in crude oil and natural gas; (b) changes in demand for Shell’s products; (c) currency fluctuations; (d) drilling and production results; (e) reserves estimates; (f) loss of market share and industry competition; (g) environmental and physical risks; (h) risks associated with the identification of suitable potential acquisition properties and targets, and successful negotiation and completion of such transactions; (i) the risk of doing business in developing countries and countries subject to international sanctions; (j) legislative, fiscal and regulatory developments including regulatory measures addressing climate change; (k) economic and financial market conditions in various countries and regions; (l) political risks, including the risks of expropriation and renegotiation of the terms of contracts with governmental entities, delays or advancements in the approval of projects and delays in the reimbursement for shared cos ts; and (m) changes in trading conditions. No assurance is provided that future dividend payments will match or exceed previous dividend payments. All forward-looking statements contained in this [report] are expressly qualified in their entirety by the cautionary statements contained or referred to in this section. Readers should not place undue reliance on forward-looking statements. Additional risk factors that may affect future results are contained in Roya l Dutch Shell’s 20-F for the year ended December 31, 2018 (available at www.shell.com/investor and www.sec.gov ). These risk factors also expressly qualify all forward looking statements contained in this presentation and should be considered by the reader. Each forward-looking statement speaks only as of the date of this presentation, Nov 13, 2019. Neither Royal Dutch Shell plc nor any of its subsidiaries undertake any obligation to publicly update or revise any forward-looking statement as a result of new information, future events or other information. In light of these risks, results could differ materially from those stated, implied or inferred from the forward-looking statements contained in this presentation.

We may have used certain terms, such as resources, in this presentation that United States Securities and Exchange Commission (SEC) strictly prohibits us from including in our filings with the SEC. U.S. Investors are urged to consider closely the disclosure in our Form 20-F, File No 1-32575, available on the SEC website www.sec.gov.

2Nov 13th 2019


Contents◼ Case for Change – from Legacy to SimCentral®

◼ Introduction to Shell Chemicals◼ Laying the Thermodynamic Foundation◼ Prototyping the Shell SM/PO and HODer/SHOP Models in SimCentral®

◼ Benchmarking SM/PO in SimCentral®◼ Benchmarking HODer/SHOP in SimCentral®◼ Conclusions

3Nov 13th 2019


Case for Change – from Legacy to SimCentral®

▪ Cost Cutting – Simplify from 3+ process simulation tools to 2+ tools.

▪ Modernize – Adopt Equation-Oriented IT architecture that allows seamless addition of Shell customizations (e.g., Shell data, methods, unit operations).

▪ Cloud Migration – Common Platform solution for steady-state, hydraulic & dynamic modeling, in the vendor cloud space – easily accessible from anywhere in the world, from almost any type of user computer device.

▪ Ease of Use – Good documentation, strong vendor support/assistance, flexible use by Shell novice to Shell power users.

▪ Availability – Accessible by Shell companies, Shell JV’s, NOV’s, and Shell 3rd

party contractors seamlessly, to allow collaboration and joint team work.

▪ Coverage - Both greenfield and brownfield projects, offline and online.

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Modeling of a Shell Chemical Process Using SimCentral

Manufacturing Plants Around The World

Introduction to Shell Chemicals

Laying the Thermodynamic Foundation

Bengaluru, India

Houston, USA Amsterdam, NL

5Nov 13th 2019Copyright of Shell Global Solutions International b.v.

Copyright of Shell Global Solutions International b.v. 6Nov 13th 2019

How “Chemicals” fits into Shell Portfolio

Downstream

Upstream

Integrated Gas

Projects & Technology

New Energies

Digitalization

Information Technology

Retail

Trading

Chemicals

Lubricants

Business to Business

Manufacturing

Supply & Distribution

Strategy, Portfolio & Alternative

Energies

CCS/GHG

Gro

up B

usin

esse

sO

ther

Bus

ines

ses

/ Fu

nctio

ns

Lower Olefins

SM/PO2

Aromatics

HODer1

EO/EG

Solvents

Chemicals Business Units

Shell Chemicals – Global Centers of Excellence

Group Functions

1 Higher Olefins & Derivatives2 Styrene Monomer / Propylene Oxide

Base Chemicals



FROM REFINERY TO CHEMICALS

7

Refinery

Gas FracPlant

Fuel

Crude Oil

Heating, Power

Nat GasEthylene Crackers

NGL’s

Higher Olefins

Lt Naphtha, Gas Oil Ethylene

Derivatives

C4, C6, C8’sPolyethylenes:HDPE, LDPE, LLDPE

C10’sSyn-lubePAO

C16, C18+’sOil field /EORFuel/Lube AdditivesMisc industrial

C9 to C16’s feedstock (SHOP)

C9-11 Alc & EthoxylatesHard-surface cleanersVinyl plasticizers

EO/EG

C12-17 Alc & EthoxylatesLaundry powder /liquidsHand dish liquidsHand soap, body wash, shampoo

EO

Ethylene GlycolAntifreezePolyester Bottles/fabric

HODer

Nov 13th 2019

Modeling of a Chemical Process Using SimCentral

Laying the Thermodynamic Foundation

“Key” Components, “Lumped” Components

Shell Data/Process Models

Repositories Shell Phase Behavior

“Cookbook”

Thermodynamics & Physical Properties

Phase Behavior and PVT Domain (sub-critical,

super-critical, cryogenic)

Petroleum Characterization

Process Design Best Practices (or, i-Models)

Multiphase Flow & Flow Assurance Best Practices

Refinery Inspection Properties



Significance of Thermodynamics in “Chemicals”

Nov 13th 2019 9

Technology Development

Industry standard models

Upstream Integrated Gas

New domains


Chemicals Refining

Stream data

External link to DDB

Shell Thermodynamic Parameters –Vendor Implementation

Shell Thermodynamic Models and Parameters – Shell

Implementation

Specialized Shell Thermodynamic Tools for:◼ Cross segment consistency◼ Mitigation of process modelling inadequacy and inaccuracy



Academic implementations

Repository management of thermo models in process models

Thermodynamic Methods typically used in Shell Chemicals:PSRK (customizable tables)UNIFAC-DMD (customizable tables, consortium version)Workhorse models

NRTL (in g-f mode), SR (Schwartzentruber-Renon), electrolytes (customizable tables, regression)

Provisioning for systems with multiple liquid phases (VLLL*)Reactive flash (combined phase and reactive equilibrium)


Prototyping the Shell SMPO and HODer/SHOP Chemical Process Models in SimCentral

SMPO : Styrene Monomer, Propylene Oxide (steady-state)

HODer/SHOP : Higher Olefins & Derivatives /Shell Higher Olefins Process (steady-state)

Objectives:(1). Are required components available in SimCentral DB’s?(2). Can “legacy” thermodynamic methods/data be mapped into SimCentralthermodynamics/data?(3). Can Shell proprietary Thermo/Data be easily added?(4). Can SimCentral be linked to DIPPR, DDBSP for regression with literature data?(5). Are needed 2-phase/3-phase Process Units available in SimCentral library?(6). Can User .dll’s be added for pilot plant reaction kinetics?(7). How are Solids handled in SimCentral? Electrolytes?(8). How robust are the SimCentral Equation-Oriented (EO) Solvers? Model Size?(9). How are SimCentral process models archived for re-use? Report-Generation? Excel C2R Interfacing? MS-Azure Cloud Migration?



Benchmarking Chemical Processes - Introduction

◼ Objective: To validate use of SimCentral for Shell Chemicals processes.

◼ A representative chemical process model, with sufficient number of components was considered, to cover the range of unit operations.

◼ The benchmarking targeted thermodynamic methods with 2 (and, 3) phases,

in selected process units.◼ Thermodynamic libraries were created using the internally regressed Shell’s

customized thermodynamic data.◼ The thermodynamics, model specifications and stream data from a trusted

legacy flowsheeter, were used.◼ The results from both the flowsheeters were compared.

11Nov 13th 2019

Legacy SimCentral


Styrene Monomer, Propylene Oxide (SMPO) Process

12Nov 13th 2019

◼ Different business units were considered for the benchmarking activity. The

Shell SMPO (Styrene Monomer, Propylene Oxide) process was chosen, based upon it being modelled in SimCentral, with minimum customizations.

◼ The “legacy” SMPO model is currently used for engineering design and

rating activities, for that specific chemical business in Shell.◼ This representative “legacy” SMPO chemical process model consisted of:

◼ 46 pure components (no pseudo-components, all SimCentral library components).

◼ Unit operations included plug flow reactors, CSTRs, Columns, 2-phase/3-phase separators, mixers, and splitters.

◼ The K-Value method used was NRTL (Non-Random, Two-Liquid) for the

liquid side, and SRK-SR (Soave Redlich-Kwong with Swartzentruber-Renonmixing rule) for the vapor side.


Components and Thermodynamics (1/3)

13Nov 13th 2019

◼ The following components were used for the simulation in SimCentral:Component NameNITROGENCARBON-MONOXIDEOXYGENMETHANECARBON-DIOXIDEPROPYLENEPROPANEFORMALDEHYDEN-BUTANEACETALDEHYDEPROPYLENE-OXIDEN-PROPIONALDEHYDE2-METHYL-PENTANE2-METHYL-1-PENTENEMETHANOLBENZENEN-HEPTANEWATERFORMIC-ACIDTOLUENEACETIC-ACIDETHYLBENZENESTYRENEHYDROGEN-PEROXIDEALPHA-METHYL-STYRENEBENZALDEHYDEPHENOL

Component NameO-DIETHYLBENZENEPROPANEDIOL-1,2ETHYLBENZENE-HYDROPEROXIDEMETHYL-PHENYL-KETONEDIMETHYL-PHENYL-CARBINOLALPHA-METHYLBENZYL-ALCOHOLBENZYL-ALCOHOL2-PHENYLETHANOLBENZOIC-ACIDN-OCTYLBENZENE1,2-DIPHENYLETHANEP-DIISOPROPYLBENZENEN-PROPYL-BENZOATENONYLPHENOLTETRAPHENYLMETHANEHEXBENDNBPPTBC

Pseudo-

Components



14Nov 13th 2019

◼ Thermodynamics methods used for the SimCentral simulation were:◼ NRTL (Non-Random, Two Liquid) activity coefficient method for LLE,◼ Henry Components for super-critical, gas components, and◼ SRK (Soave-Redlich-Kwong) for VLE/VLLE (in lieu of SRKM)

◼ The regressed parameters of these models were available from the legacy flowsheeter for NRTL and Henry components.

◼ A SimCentral custom library containing these parameters was created:◼ The regressed legacy NRTL and Henry parameters were successfully

imported to this custom SimCentral library, via TDM.

◼ However, regressed SRKM parameters could not be imported. The SRKM model in SimCentral does not allow for kij values with linear temperature dependency, only inverse first and inverse second order. Even if we could

substitute with SIMSCI library values, we would still need to find a way to refit approx 165 temperature dependent binary systems. Hence SRK used.



15Nov 13th 2019

◼ In summary, a simplified approach is used wherein a custom VLLE

SimCentral library was created from the legacy model which:◼ has components from legacy business library,◼ the NRTL method with legacy regressed parameters,

◼ Henry components data legacy regressed parameters, and ◼ native SRK of SimCentral, to invoke SRK, instead of SRK-SR with

Schwartzentruber-Renon mixing rule in the legacy flowsheeter.◼ The SimCentral results were not expected to be consistent with those of the

legacy flowsheeter, due to simplification of the K-Value method.◼ Also due to the limitation of CSTR model in SimCentral, where in it can be

modelled for only VLE, FluidChange submodel must be used for the stream

connecting the CSTR during the model building.


Model Mapping with SimCentral

16Nov 13th 2019

Legacy flowsheeter SimCentral (by name)Heater HXU (One side heater/cooler)Two phase flash DrumThree phase flash SeparatorPump PumpDistillation Column ColumnStoichiometric reactor CNVR ReactorMixer MixSplitter SplitPlug flow Reactor PFR


Building Model in SimCentral (1/4)

17Nov 13th 2019

◼ The model chosen for validation from the legacy flowsheeter was built in SimCentral in

three Sections, as three separate files.

◼ The reason to adopt this approach was to speed up the SimCentral (EO) Solver Engine◼ A schematic 2-Phase Column with 3-Phase Condenser is shown below:


S. No

Issue Status (Resolved/Pending)

1 DefRate submodel cannot handle multiple reactions

Resolved

2 Flash drum failing when there are trace components and at low pressures

Resolved

3 Flash drum error when no liquid flow Pending resolution

4 CSTR cannot handle VLLE Resolved

5 Flash drum fails to solve when the vapor stream is connected to upstream unit operation

Resolved

6 Slowness of the solver Pending resolution

7 SRKM implementation has to be modified to import linear regressed BIPs from other sources

Workaround Developed

Building Model in SimCentral – Issues (2/4)


◼ Section 1 SimCentral results when compared to Legacy flowsheeter:

Variable Max Relative error (%)

Molar flow 0.6

Mass flow 0.6

Volumetric flow 2.8

Temperature 0.8

Pressure 3.7

Molar vapor fraction 3.0

Molar liquid fraction 0.4

Mass density 3.1

Molecular weight 0.6

Building Model in SimCentral – Results (3/4)


Building Model in SimCentral – Results (4/4)Shell SMPO Integrated Simulation for 3 Sections

20Nov 13th 2019

▲ Overview shows the simulation size.

▲ Multiple Columns

▲ 46 Comps▲ 188,000

Equations▲ 15 Recycle

Objects


Shell Higher Olefins Process (SHOP)◼ The Shell Higher Olefins Process (SHOP) is a chemical process for the

production of linear alpha olefins via ethene oligomerization and olefin metathesis invented and exploited by Shell.

◼ The first step is the ethylene oligomerization at 80 to 120 C and 70 to 140

bar with appropriate catalyst to a mixture of even-number alpha olefins. ◼ The commercially important range is C4 to C18 alpha olefins.



Benchmarking SHOP Thermo Methods & Data

22Nov 13th 2019

◼ Shell Pure Component Data Bank (Over 1300 components) – via TDM.

◼ Shell Alpha Databanks – Most components use Equation Form #6, via TDM.◼ SHOP Process uses SRKH with custom Alpha databank and BIP’s databank.◼ SRKH Thermo method will be available in SimCentral in 2H2020.

Adding Shell User-Defined Thermodynamics & Databanks:◼ New User Thermo API (Application Program Interface) developed:

◼ Data driven approach based on XML configuration.

◼ Not required to wait for an new release version of SimCentral to add Shell Thermodynamic methods & property calculations.

◼ Ability to create a ThermoType dynamically in SimCentral.

◼ Ability to use custom components lists like “Pepper” for Shell.


Conclusions (1/2)

23Nov 13th 2019

◼ Are required components available in SimCentral DB’s? Yes

◼ Can “legacy” thermodynamic methods/data be mapped into SimCentralthermodynamics/data? Yes

◼ Can Shell proprietary Thermo/Data be easily added? New Thermo API in v4.1+

◼ Can SimCentral be linked to DIPPR, DDBSP for regression with literature data? In Progress Discussions between Aveva and DDBST (future)

◼ Are needed 2-phase/3-phase Process Units available in SimCentral library? Mostly Available

continued


Conclusions (2/2)

24Nov 13th 2019

◼ Can User .dll’s be added for pilot plant reaction kinetics? Yes, in v4.1+, end

users will be able to add their own kinetic equation forms

◼ How are Solids handled in SimCentral? Electrolytes? Future Enhancements

◼ How robust are the SimCentral Equation-Oriented (EO) Solvers? Model Size? EO Solver needs improvements – high priority for SimCentral

◼ How are SimCentral process models archived for re-use? Save as .simx file◼ Report-Generation? Process Stream Reporter ◼ Excel C2R Interfacing? Excel Add-In included by SimCentral

◼ MS-Azure Cloud Migration? SimCentral is Cloud-compliant. Shell plans to begin using the Aveva Cloud in 2022+.


AcknowledgementsAveva:

Abhay SawantRalph CosSunjay Kurian

SimCentral R&D Team (Cal, James, Prasad, …..)Aveva Management (Norbert, Frans, Roy, …..)

Shell:

SimCentral User-Acceptance Team (Jingyu Cui, Daniel Eriksen, Sharvani Jain, Peter Miao, Wes Morgan, Vasudeva Mantravadi, Mark Stijnman, Sonia Pusha, Pin-Huei Yang, Ahram Yoon)

Steve Grissom & Thuan Tran (IT Support)Shell Management (Shailendra Mehrotra, Fredric Bulos, Asit Mardikar)

25Nov 13th 2019


Questions and Answers

26Nov 13th 2019

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