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- Property Prediction System
Property Prediction System [Japanese]
Property Prediction System
Atomic group contributing method		 Predictable properties
How to use		 Display of results
Re-calculation		 Limitations
Prediction formula

Property Prediction System
PoLyInfo is the generalized database system of synthetic polymers,which provides various informations required for material design. Main data sources of PoLyInfo are a wide range of scientific journal. Now, PoLyInfo adds the properties predicting function to utilize the data accumulated until now in the database, and/or to fill in the gaps on the reported experimental results in the literatures.The properties of new polymers or of polymers in research and development are computable by performing Property Prediction.


Atomic group contribution method: The Van Krevelen's group additive method.
Atomic group contribution method is a technique of predicting properties from the chemical structure of the constitutional repeating unit (CRU) of the polymer. The properties as the candidate for predictions are expressed as an expression of relations of some factors. In the Van Krevelen's group additive method, each factor is calculated as the sum of the contribution (atomic group parameter) from the atomic groups included in the constitutional repeating unit (CRU).
Since an expression of relations and an atomic group parameter are derived from the analysis of experimental data, they are the technique which the database which associated chemical structure and the properties value can be used effectively.

Properties cannot be predicted without parameters which are defined for each property and for each atomic group, by the Van Krevelen's group additive method*1 used in PoLyInfo.

*1) D.W. Van Krevelen, Klaas te Nijenhuis, "Properties of Polymers, Fourth Edition" Elsevier Science, 2009


Predictable properties
"Property Prediction System" of PoLyInfo consists of 17 sorts of 10 properties frequently used.
  • Tg: Glass transition temperature
  • Tm: Melting temperature
  • δ: Solubility parameter
  • γ: Surface tension
  • ε: Dielectric constant
  • n: Refractive index
  • ρsc: Density of semi-crystalline polymer
  • K: Bulk modulus
  • G: Shear modulus
  • σmax: Tensile stress(strength) at break

How to use
  • In the case of the polymers already registered in PoLyInfo, the search results of the usual "Polymer Search", "Polymer Structure Search" and "Easy Browse" contain the predicted properties, which are shown in "CU Infomation" windows.
  • Select "Property Prediction"--"Group contribution" from the upper menu of PoLyInfo. The properties can be calculated by drawing  a constitutional repeating unit (CRU) with the same modeling tool as "Polymer Structure Search by Modeling", and by running the prediction program. In this case, properties prediction can also be performed to non-registered polymers in PoLyInfo.
  • After the properties calculation result is displayed, a modeling tool starts by clicking "Edit CU" at upper left of the table ,  and the constitutional repeating unit (CRU) of former target polymer is displayed on a tool. A basic element can be performed for an addition, substitution, deletion, etc.  on this constitutional repeating unit (CRU), and a new properties prediction can be performed.
Methods of Property Prediction by modeling tool

  1. Start a modeling tool, by clicking "Property Prediction" -- "Group contribution" from the upper menu.



  2. Construct the structure of target polymer by selecting the basic elements from a palette and/or "Libraries", then by connecting them properly. <The drawing method>



  3. Start the calculation by selecting "Prediction" of "Tools" nemu of the tool bar of the modeling tool.



  4. The calculation result of the created polymer structure is displayed in the "CU infomation" window.


Content of tool bar
File
New (new creation of modeling)
Quit (end of modeling)

Edit
Redo (re-execution of operation)
All clear (all deletion)
Replace (substitution of basic element)
Delete (deletion of basic element)
Node exchange (reversing of basic element)
Compact (brief expression of basic element repetition)
Expand (development from brief expression of basic element repetition)

Libraries
Chain Elements
3-& 4-Membered Rings (basic element of three-membered rings and four-membered rings)
5-Membered Rings (basic element of five-membered rings)
6-Membered Rings (basic element of six-membered rings)
5+6-Membered Rings (basic element that five and six-membered rings condensed)
6+6-Membered Rings (basic element that two six-membered rings condensed)
Others (basic elements other than the above-mentioned)

Utilities
Hystory (Display the operation record after the system starts or after the modeling new creation.)

Tools
Prediction (Run the properties prediction program for the created structures.)


Environmental requirement for the modeling tool
The modeling tool is a Java applet and the following environment is required for it.
It is not required if Structure search-"by Substructure" is operating.
Java Runtime Environment (JRE) 1.3.1 or later versions
Java Runtime Environment is the set of software to run programs written by JAVATM, and is offered by Sun Microsystems.
You can download it for free from the following site. http://java.sun.com/j2se


Display of results
The calculated results are shown in the "CU infomation" window as a table.
  • Property
    By clicking of each item, the prediction formula of 17 sorts of 10 properties are displayed.

  • Unit
    Unit of each properties is displayed.

  • Value (V.K.)
    The result calculated by Van Krevelen's parameter* is displayed.

  • Condition(*) (V.K.)
    Conditions required for calculation are displayed.

  • Value (PoLyInfo)
    The result calculated by PoLyInfo's parameter and Krevelen's formula is displayed.
    When properties value is clicked, the PoLyInfo's parameters are displayed.

  • Condition(*) (PoLyInfo)
    Conditions required for calculation are displayed.

  • Observed Average
    The average value of the properties of each polymer registered into "PoLyInfo" is displayed.

  • Observed Median
    The median of the properties of each polymer registered into "PoLyInfo" is displayed.

  • Data point
    The number of data of each property in each polymer registered into "PoLyInfo" is displayed.
    You can regard a histogram as clicking Data point.


Re-calculation
Of 17 sorts of predicting method which performed property prediction, for the properties like "molar volume", "degree of crystallinity" and "density" which can be set up by a user, the input of the "Condition (*)" column is attained.
After setting up each item, a click of a "re-calc" button performs re-calculation of the prediction with the inputted value.

Re-calculation is applied to one item at once.
For the moment, it does not correspond to two or more items of simultaneous Re-calculation.

Molar volume


δ: Solubility parameter
γ: Surface tension
ε(1): Dielectric constant
n(1): Refractive index
n(2): Refractive index
K: Bulk modulus		 Crystallinity


ρsc(1): Density of semi-crystalline polymer
ρsc(2): Density of semi-crystalline polymer
ρsc(3): Density of semi-crystalline polymer		 Density


K: Bulk modulus
G: Shear modulus
σmax: Tensile stress(strength) at break


Limitations
  1. Only for regular polymers
    Currently, the "Property Prediction System" of PoLyInfo is applied only to regular sigle-strand organic polymers (to "homopolymers"). 

  2. Re-calculation for one item at once
    Re-calculation is applied to one item at once. For the moment, it does not correspond to two or more items of simultaneous Re-calculation.

  3. "Not calculated"
    Properties cannot be predicted without parameters which are defined for each property and for each atomic group, by the Van Krevelen's group additive method used in PoLyInfo.
When incalculable, the message "not calculated" is displayed. By clicking the message, you can display the atomic group which has not be calculated. Here, the BEs stands for "Basic Elements", which are fundamental units for treating atoms or atomic groups in PoLyInfo's polymer dictionary system.


Prediction formula

Tg: Glass transition temperature [Van Krevelen]
equation Tg = 1000*Yg / M0
where
Yg= Σ Yg, i
unit K
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
quantities calculated by the group contribution method Yg: molar glass transition function [K*kg/mol]
group parameters Yg, i: i-th atomic group contribution to Yg [K*kg/mol]


Tm: Melting temperature [Van Krevelen]
equation Tm = 1000*Ym / M0
where
Ym= Σ Ym, i
unit K
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
quantities calculated by the group contribution method Ym: molar melt transition function [K*kg/mol]
group parameters Ym, i: i-th atomic group contribution to Ym [K*kg/mol]


δ: Solubility parameter [Van Krevelen]
equation δ = (Ecoh / V)1/2
where
Ecoh = Σ Ecoh, i
unit (J/cm3)1/2
properties required for calculation V: molar volume of the constitutional repeating unit (CRU) [cm3/mol]
quantities calculated by the group contribution method Ecoh: Molar Cohesive Energy by Hoftyzer & Van Krevelen [J/mol]
group parameters Ecoh, i: i-th atomic group contribution to Ecoh [J/mol]


Component divided Solubility parameter
  δd: Dispersive component of SP
  δp: Polar component of SP
  δh: Hydrogen bonding component of SP		 [Van Krevelen, Yao]
equation δi = δ * ( δHi2 / ( δHd2 + δHp2 + δHh2 ))1/2       (i = d, p, h)
where
δHd = Σ Fd, i / V
δHp = (Σ (Fp,i)2)1/2 / V
δHh = (Σ Eh,i / V)1/2
unit (J/cm3)1/2
properties required for calculation V: molar volume of the constitutional repeating unit (CRU) [cm3/mol]
δ: solubility parameter [(J/cm3)1/2]
group parameters Fd, i: i-th atomic group contribution of dispersive force to the molar attraction function
Fp, i: i-th atomic group contribution of polar force to the molar attraction function
Eh, i: i-th atomic group contribution of the hydrogen bonding force to the cohesive energy


γ: Surface tension [Van Krevelen]
equation γ = (Ps / V)4
where
Ps = Σ Ps, i
unit erg/cm2
properties required for calculation V: molar volume of the constitutional repeating unit (CRU) [cm3/mol]
quantities calculated by the group contribution method Ps: Molar parachor [(cm3/mol)*(erg/cm2)1/4]
group parameters Ps, i: i-th atomic group contribution to Ps [(cm3/mol)*(erg/cm2)1/4]


Component divided Surface tension
  γd: Dispersive component of ST
  γp: Polar component of ST
 [Van Krevelen, Yao]
equation γd = γ * (1 - p)
γp = γ * p
where
p = 1-(δd / δ)2
unit erg/cm2
properties required for calculation γ: surface tension [erg/cm2]
δ: solubility parameter [(J/cm3)1/2]
δd: dispersive component of solubility parameter [(J/cm3)1/2]


ε(1): Dielectric constant at 298K, 589nm [Van Krevelen]
equation ε = (V0 + 2*PLL) / (V0 - PLL)
where
PLL= Σ PLL, i
unit -
properties required for calculation V0: constitutional repeating unit (CRU) molar volume [cm3/mol]
quantities calculated by the group contribution method PLL: molar dielectric polarization according to Lorentz-Lorenz [cm3/mol]
group parameters PLL, i: i-th atomic group contribution to PLL [cm3/mol]


ε(2): Dielectric constant at 298K, 589nm [Van Krevelen]
equation ε = (PV / M0)2
where
PV = Σ PV, i
unit -
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
quantities calculated by the group contribution method PV: molar dielectric polarization according to Vogel [g/mol]
group parameters PV, i: i-th atomic group contribution to PV [g/mol]


n(1): Refractive index at 298K, 589nm [Van Krevelen]
equation n = ((1+2*(RLL / V )/(1-(RLL / V )))1/2
where
RLL= Σ RLL, i
unit -
properties required for calculation V: molar volume of constitutional repeating unit (CRU) [cm3/mol]
quantities calculated by the group contribution method RLL: molar refraction according to Lorentz-Lorenz [cm3/mol]
group parameters RLL, i: i-th atomic group contribution to RLL [cm3/mol]


n(2): Refractive index at 298K, 589nm [Van Krevelen]
equation n = 1+(RGD / V)
where
RGD = Σ RGD, i
unit -
properties required for calculation V: molar volume of constitutional repeating unit (CRU) [cm3/mol]
quantities calculated by the group contribution method RGD: molar refraction according to Gladstone-Dale [cm3/mol]
group parameters RGD, i: i-th atomic group contribution to RGD [cm3/mol]


n(3): Refractive index at 298K, 589nm [Van Krevelen]
equation n = 1+(RV / M0)
where
R V = Σ R V, i
unit -
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
quantities calculated by the group contribution method RV: molar refraction according to Vogel [g/mol]
group parameters RV, i: i-th atomic group contribution to RV [g/mol]


ρsc(1): Density of semi-crystalline polymer at 298K [Van Krevelen]
equation ρsc(298) =M0 / Vsc(298)
where
Vsc(298) = (1.60-0.165χc) Σ VW, i
unit g/cm3
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
χc: degree of crystallinity
quantities calculated by the group contribution method Vsc(298): unit molar volume of semi-crystalline polymer at 298K [cm3/mol]
group parameters VW, i: i-th atomic group contribution to Van der Waals volume [cm3/mol]


ρsc(2): Density of semi-crystalline polymer at 298K [Van Krevelen]
equation ρsc(298) =M0 / Vsc(298)
where
Vsc(298) = (1-0.103χc)Σ Va, i(298)
unit g/cm3
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
χc: degree of crystallinity
quantities calculated by the group contribution method Vsc(298): molar volume of semi-crystalline polymer at 298K [cm3/mol]
group parameters Va, i: i-th atomic group contribution to molar volume of amorphous polymer [cm3/mol]


ρsc(3): Density of semi-crystalline polymer at 298K [Van Krevelen]
equation ρsc(298) =M0 / (χc*Vc(298)+(1-χc)Va(298))
where
Vc(298) = Σ Vc, i(298)
Va(298) = Σ Va, i(298)
unit g/cm3
properties required for calculation M0: molecular weight of constitutional repeating unit (CRU) [g/mol]
χc: degree of crystallinity
quantities calculated by the group contribution method Vc(298): molar volume of crystalline polymer at 298K [cm3/mol]
Va(298): molar volume of amorphous polymer at 298K [cm3/mol]
group parameters Vc, i(298): i-th atomic group contribution to molar volume of crystalline polymer [cm3/mol]
Va, i(298): i-th atomic group contribution to molar volume of amorphous polymer [cm3/mol]


K: Bulk modulus [Van Krevelen]
equation K = ρ ( UR / V)6
where
UR = Σ UR, i
unit g*(cm / s2)-1
properties required for calculation V: molar volume of the constitutional repeating unit (CRU) [cm3/mol]
ρ: density of the constitutional repeating unit (CRU) [g/cm3]
quantities calculated by the group contribution method UR: Rao function or molar sound velocity function [(cm3/mol)*(cm/s)1/3]
group parameters UR, i: i-th atomic group contribution to UR [(cm3/mol)*(cm/s)1/3]


G: Shear modulus [Van Krevelen]
equation G = ρ (UH / V)6
where
UH = Σ UH, i
unit g*(cm / s2)-1
properties required for calculation V: molar volume of the constitutional repeating unit (CRU) [cm3/mol]
ρ: density of the constitutional repeating unit (CRU) [g/cm3]
quantities calculated by the group contribution method UH: Hartmann function or molar shear sound velocity function [(cm3/mol)*(cm/s)1/3]
group parameters UH, i: i-th atomic group contribution to UH [(cm3/mol)*(cm/s)1/3]


σmax: Tensile stress(strength) at break [Van Krevelen]
equation σmax = 30*E2/3
where
E = 2*G*(1 + ν)   or   E = 3*K*(1 - 2* ν)
ν = (3*K - 2*G ) / (2*G + 6*K)
unit N/m2
properties required for calculation E: tensile modulus (young modulus) [g*(cm/s2)-1]
K: bulk modulus [g*(cm/s2)-1]
G: shear modulus [g*(cm/s2)-1]
ν: poisson ratio