Aspen中NIST使用方法

NIST ThermoData Engine

Use

this

dialog

box

to

estimate

pure

component

parameters

using

the

NIST

Thermo

Data

Engine

(TDE),

or

retrieve

binary

parameters

from

NIST.

If

at

least two components are defined, you can choose at the top to evaluate

either pure properties or binary mixture properties.

If

you

choose

databank

component(s)

or

one(s)

which

have

already

had

their

structural formula specified, you can click

Evaluate Now

to run TDE to

estimate properties immediately.

If you choose

a user-defined component

, you can click

Enter Additional

Data

to open the

User-Defined Component Wizard

for that component. Once

you have specified the

structural formula

and

optional additional data

,

you will be able to run TDE from within the wizard.

TDE takes a few minutes to run. When it finishes running, the

TDE Pure

Results

or

TDE

Binary Results

window

will

appear with the results of the

estimation.

See Also

Using the NIST Thermo Data Engine (TDE)

User-Defined Component Wizard

Using the NIST Thermo Data Engine

(TDE)

You can use the ThermoData Engine (TDE) from the National Institute of

Standards and Technology (NIST) to estimate property parameters for any

component or pair of components given one of the following for each

component:

CAS number

?

Molecular

structure.

TDE

can

only

use

molecular

structure

saved

in

an

MDL

file

(*.mol)

or

specified

using

the

drawing

tool

in

the

User

Defined Component Wizard

. It cannot use molecular structure

specified by atom and connectivity.

?

Note:

Only MDL files of version V2000 are supported. The version V3000

files, sometimes called Extended MDL files, are not supported.

TDE

has

a

variety

of

group

contribution

methods

available

to

estimate

pure

component property parameters based on molecular structure. Based on

TDE's

large

database

of

experimental

data,

these

methods

have

been

ranked

for accuracy for different compound classes. For each pure component

parameter estimated,

the best method

for which data is available is

automatically selected

.

To run TDE:

1.

Specify the component(s) on the

Components | Specifications |

Selection

sheet.

2.

On

the

Home

tab

of

the

ribbon,

in

the

Data

Source

group,

click

NIST.

The

NIST ThermoData Engine

dialog box appears.

3.

Choose

Pure

or

Binary mixture

.

4.

Select the component from the list in the dialog box. For binary

mixture

properties

select

a

component

from

the

second

list

as

well.

5.

If the CAS number or molecular structure is specified for each

component, then the

Evaluate Now

button (for pure component

properties)

or

Retrieve

Data

button

(for

binary

mixture

properties)

is enabled. Click it to estimate property parameters.

OR

For

pure

component

parameters,

if

neither

CAS

number

nor

molecular

structure is specified, click

Enter Additional Data

. The

User

Defined Component Wizard

appears, allowing you to specify the

molecular

structure

and

optionally

other

data

about

the

component.

You

will

be

given

the

option

to

run

TDE

to

estimate

parameters

after

specifying data.

The following data can be sent to TDE:

?

?

?

?

?

Vapor pressure data

Liquid density

Ideal gas heat capacity

Normal boiling point

Molecular structure (if specified using a version V2000 MDL file

or using the drawing tool in the

User Defined Component Wizard

)

Note:

TDE takes a couple minutes to run on a typical computer.

6.

When

TDE

is

finished,

the

results

will

appear

in

the

TDE

Pure

window

or the

TDE Binary

window.

See Also

About the NIST ThermoData Engine (TDE)

User Defined Component Wizard

NIST TDE Data Evaluation Methodology

NIST TDE vs. NIST-TRC Databank

Using TDE Results

About the NIST ThermoData Engine

(TDE)

The ThermoData Engine (TDE) is a thermodynamic data correlation,

evaluation, and prediction tool provided with Aspen Plus and Aspen

Properties

through

a

long-term

collaboration

agreement

with

the

National

Institute of Standards and Technology (NIST).

The purpose of the ThermoData Engine software is to provide critically

evaluated thermodynamic and transport property data based on the

principles of dynamic data evaluation.

Critical evaluation is based on:

Published experimental data stored in a program database

?

Predicted values based on molecular structure and

corresponding-states methods

?

User supplied data, if any

?

The primary focus of the current version is pure organic compounds

comprised

of

the

elements:

C,

H,

N,

O,

F,

Cl,

Br,

I,

S,

and

P.

The

principles

upon which the ThermoData Engine software are based are fully discussed

in two articles.

1

,

2

The first article describes the foundations of TDE

while the second describes the extension of TDE for dynamic

equation-of-state

evaluation

and

online

updating.

Online

updating

is

not

available in Aspen Plus.

ThermoData Engine is the first software fully implementing all major

principles of the concept of dynamic

data evaluation

formulated at NIST

Thermodynamic Research Center (TRC). This concept requires the

development

of

large

electronic

databases

capable

of

storing

essentially

all

raw

experimental data known to date with detailed descriptions of

relevant metadata and uncertainties. The combination of these databases

with expert software designed primarily to generate recommended data

based on available

raw

experimental data and their uncertainties leads

to

the

possibility

of

producing

data

compilations

automatically

to

order

,

forming

a

dynamic

data

infrastructure.

The

NIST

TRC

SOURCE

data

archival

system

currently

containing

more

than

3

million

experimental

data

points

is

used

in

conjunction

with

ThermoData

Engine

as

a

comprehensive

storage

facility for experimental thermophysical and thermochemical property

data. The SOURCE database is continually updated and is the source for

the experimental database used with TDE.

The ThermoData Engine software incorporates all major stages of the

concept implementation, including data retrieval, grouping,

normalization,

sorting,

consistency

enforcement,

fitting,

and

prediction.

The ThermoData Engine emphasizes enforcement of consistency between

related properties (including those obtained from predictions), and

incorporates

a

large

variety

of

models

for

fitting

properties.

Predicted

values are provided using the following set of Prediction Methods

The experimental database containing

raw

property data for a very large

number of components (over 17,000 compounds) is included automatically

with Aspen Plus/Aspen Properties. Results of the TDE evaluations

–

model parameters

–

can be saved to the Aspen Plus simulation and used

in process calculations. Experimental data can also be saved to the

simulation

and

used

with

the

Aspen

Plus

Data

Regression

System,

if

needed,

for example, to fit other property models, or to fit data over limited

temperature

ranges

that

correspond

to

the

process

conditions

of

interest.

Note:

AspenTech

has

provided

the

regression

results

for

much

of

this

data

in the NIST-TRC databank. You can use this databank to gain most of the

advantage of NIST without spending the time to run TDE dynamically. The

models linked below (used in many property methods) provide access to

these properties when the NIST-TRC databank is used. See

NIST TDE vs.

NIST-TRC Databank

for more information.

Note:

NIST TDE is a

complementary

technology of the existing Property

Estimation

System

of

Aspen

Plus. The

two

features

work

independently

of

each other and will co- exist. However, we anticipate that TDE will

continue to be enhanced with additional raw data and new or improved

estimation methods and will be used in preference to the Property

Estimation System in the future.

The Aspen Plus - TDE interface covers the following properties of pure

molecular

compounds.

Most

of

them

can

be

estimated

for

new

compounds

based

on molecular structure, using the methods listed below. Where multiple

methods are listed for

a property, they

are ranked for

accuracy for each

compound class based on the data in the experimental database, and the

highest- ranked one for the given structure is automatically selected.

Single-Valued Properties

Property

Normal Boiling Point, K

Critical Temperature, K

Group Contribution Methods

Joback

3

, Constantinou-Gani

4

,

Marrero-Pardillo

5

Joback

3

, Constantinou-Gani

4

,

Marrero- Pardillo

5

,

Wilson-Jasperson

6

Joback

3

, Constantinou-Gani

4

,

Marrero- Pardillo

5

,

Wilson-Jasperson

6

Joback

3

, Constantinou-Gani

4

,

Marrero-Pardillo

5

N/A

Critical Pressure, kPa

Critical Density, kg m-3

Triple-point Temperature, K

(crystal-liquid-gas type

transitions)

Enthalpy of formation, kJ mol-1

Benson

10

(ideal gas), N/A (solid)

Gibbs free energy of formation, kJ

Benson

10

(ideal gas), N/A (solid)

mol-1

Temperature-Dependent Properties

Property

Vapor Pressure

, kPa

Corresponding States Methods

Ambrose- Walton

7

Density (

saturated liquid

and

Modified

Rackett

8

,

Riedel

9

(liquid),

N/A

gas), kg m-3

(gas)

Enthalpy of Vaporization

, kJ

N/A

mol-1

Heat

Capacity

(

saturated

liquid

Modified Bondi

10

(liquid), N/A (gas)

and gas), J K-1 mol-1

Surface Tension

, N/m

N/A

Viscosity (saturated liquid)

,

Sastri- Rao

11

(combined corresponding

Pa s

states & group contribution method)

Thermal Conductivity

Chung-1984

12