Class Polymer

java.lang.Object

org.episteme.natural.chemistry.polymer.Polymer

public class Polymer
extends Object

Polymer chemistry calculations.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Field Summary

Fields

Modifier and Type	Field	Description
static final Real	NYLON66_REPEAT_MASS
static final Real	PE_REPEAT_MASS
static final Real	PMMA_REPEAT_MASS
static final Real	PP_REPEAT_MASS
static final Real	PS_REPEAT_MASS
static final Real	PVC_REPEAT_MASS

Constructor Summary

Constructors

Constructor	Description
Polymer(String name, String repeatUnit, Real repeatUnitMass, Real Mn, Real Mw)

Method Summary

Modifier and Type	Method	Description
Real	degreeOfPolymerization()	Number-average degree of polymerization.
static Real	endToEndDistance(int n, Real l)	End-to-end distance for ideal chain.
static Real	floryHugginsParameter(Real Vs, Real deltaP, Real deltaS, Real T)	Flory-Huggins interaction parameter estimation.
static Real	foxEquation(Real w1, Real Tg1, Real Tg2)	Glass transition temperature estimation (Fox equation for copolymers). 1/Tg = w1/Tg1 + w2/Tg2
static Polymer	fromDP(String name, String repeatUnit, Real repeatUnitMass, int DP)	Creates polymer from degree of polymerization.
Molecule	generateMolecule(int dp)	Generates a representative single-chain Molecule with the specified Degree of Polymerization.
Real	getMn()
Real	getMw()
String	getName()
String	getRepeatUnit()
Real	getRepeatUnitMass()
static Real	intrinsicViscosity(Real M, Real K, Real a)	Mark-Houwink equation: intrinsic viscosity.
Real	polydispersityIndex()	Polydispersity index: PDI = Mw/Mn PDI = 1 for monodisperse, >1 for polydisperse
static Real	radiusOfGyration(int n, Real l)	Radius of gyration for ideal chain.

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

PE_REPEAT_MASS

public static final Real PE_REPEAT_MASS

PP_REPEAT_MASS

public static final Real PP_REPEAT_MASS

PS_REPEAT_MASS

public static final Real PS_REPEAT_MASS

PVC_REPEAT_MASS

public static final Real PVC_REPEAT_MASS

PMMA_REPEAT_MASS

public static final Real PMMA_REPEAT_MASS

NYLON66_REPEAT_MASS

public static final Real NYLON66_REPEAT_MASS

Constructor Details

Polymer

public Polymer(String name,
 String repeatUnit,
 Real repeatUnitMass,
 Real Mn,
 Real Mw)

Method Details

fromDP

public static Polymer fromDP(String name,
 String repeatUnit,
 Real repeatUnitMass,
 int DP)

Creates polymer from degree of polymerization.

polydispersityIndex

public Real polydispersityIndex()

Polydispersity index: PDI = Mw/Mn PDI = 1 for monodisperse, >1 for polydisperse

degreeOfPolymerization

public Real degreeOfPolymerization()

Number-average degree of polymerization. DPn = Mn / M0

intrinsicViscosity

public static Real intrinsicViscosity(Real M,
 Real K,
 Real a)

Mark-Houwink equation: intrinsic viscosity. [η] = K · M^a

endToEndDistance

public static Real endToEndDistance(int n,
 Real l)

End-to-end distance for ideal chain. invalid input: '<'R²>^(1/2) = l·sqrt(n) for freely-jointed chain

radiusOfGyration

public static Real radiusOfGyration(int n,
 Real l)

Radius of gyration for ideal chain. Rg = invalid input: '<'R²>^(1/2) / sqrt(6)

floryHugginsParameter

public static Real floryHugginsParameter(Real Vs,
 Real deltaP,
 Real deltaS,
 Real T)

Flory-Huggins interaction parameter estimation. χ = V_s(δ_p - δ_s)² / RT

foxEquation

public static Real foxEquation(Real w1,
 Real Tg1,
 Real Tg2)

Glass transition temperature estimation (Fox equation for copolymers). 1/Tg = w1/Tg1 + w2/Tg2

getName

public String getName()

getRepeatUnit

public String getRepeatUnit()

getRepeatUnitMass

public Real getRepeatUnitMass()

getMn

public Real getMn()

getMw

public Real getMw()

generateMolecule

public Molecule generateMolecule(int dp)

Generates a representative single-chain Molecule with the specified Degree of Polymerization.