Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations
Abstract
:1. Introduction
2. Grounds of the Strategy
- Due to the large value of (and, thus, of ), in H-containing systems and the signal is dominated by the incoherent scattering from hydrogens. It thus reveals their self-motions
- If H is substituted by D, this incoherent contribution is drastically reduced. Then, we obtain differently weighted coherent contributions
- Since in a fully deuterated sample, the intensity scattered is mainly coherent. Given that , all pair correlations are almost equally weighted
- NS accesses correlation functions in the reciprocal space (), never in real space
- NSE does not distinguish the signals of different atoms, if they are of the same isotopic species (e.g., main-chain hydrogens vs side-group hydrogens)
- Self-motions of C and O are not accessible ( = = 0)
- With exception of the neutron spin echo (NSE) technique (F. Mezei, 1972 [18]), that directly accesses the intermediate scattering functions, experiments are performed in the frequency domain and the results are affected by the instrumental resolution through convolution
- Spectrometers cover relatively narrow dynamic windows and usually several instruments have to be combined
- Though polarization analysis (PA) allows separation of coherent and incoherent contributions, in the practice this is currently available only for diffraction experiments (structural information)
3. Results on ‘Simple’ Linear Homopolymers
3.1. Structural Properties
3.2. Dynamical Behavior
3.2.1. Localized Motions
3.2.2. The Structural Relaxation
3.2.3. Chain Dynamics
4. Beyond ‘Simple’ Polymers and ‘Standard’ Experiments
4.1. Nanosegregation in More Complex Polymers
4.2. The Collective Dynamics at Intermediate Length Scales: An Unknown Territory
4.3. A Breakthrough Experiment on Water: A ‘Simple’ and Yet Enormously Complex System
5. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
NS | Neutron scattering |
MD | Molecular dynamics |
NSE | Neutron spin echo |
PA | Polarization analysis |
PE | Polyethylene |
AMBER | Assisted Model Building with Energy Refinement |
COMPASS | Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies |
CHARMM | Chemistry at Harvard Macromolecular Mechanics |
GROMOS | Groningen Molecular Simulation |
OPLS | Optimized Potentials for Liquid Simulations |
NAMD | Nanoscale Molecular Dynamics |
GAFF | Generalized AMBER Force Field |
GROMACS | Groningen Machine for Chemical Simulations |
LAMMPS | Large-scale Atomic/Molecular Massively Parallel Simulator |
OCTA | Open Computational Tool for Advanced material technology |
PMMA | Poly(methyl metacrylate) |
MC | Main chain |
MG | Methyl group |
SG | Side group |
PI | Polyisoprene |
PS | Polystyrene |
PB | 1,4-Polybutadiene |
PIB | Polyisobutylene |
RRDM | Rotational rate distribution model |
PVAc | Poly(vinyl acetate) |
PPO | poly(propylene oxide) |
KWW | Kohlrausch-Williams-Watts |
PId3 | Polyisoprene with deuterated methyl groups |
PVE | Poly(vinyl ethylene) |
PVME | poly(vinyl methyl ether) |
PEMA | Poly(ethyl methacrylate) |
PTHF | Poly(tetrahydrofurane) |
a-PP | atactic Polypropylene |
PU | Polyurethene |
PVC | Poly(vinyl chloride) |
PEP | Poly(ethylene propylene) |
MCT | Mode Coupling Theory |
PPG | Poly(propylene glycol) |
ARS | All rotational state model |
PEO | Poly(ethylene oxide) |
msd | mean squared displacement |
PnMAs | Poly(n-alkyl methacrylates) |
PAOs | Poly(alkylene oxides) |
PVP | Poly(vinylpyrrolidone) |
ILS | Intermediate length scales |
NMR | Nuclear magnetic resonance |
SANS | Small angle neutron scattering |
SCNPs | Single-chain nano-particles |
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Isotope | /fm | /fm | /fm | /barns | /barns |
---|---|---|---|---|---|
H | −3.7406 | 13.992 | 638.78 | 1.7583 | 80.26 |
H (D) | 6.6710 | 44.502 | 16.322 | 5.592 | 2.05 |
C | 6.6511 | 44.237 | 0 | 5.559 | 0 |
O | 5.8030 | 33.675 | 0 | 4.232 | 0 |
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Arbe, A.; Alvarez, F.; Colmenero, J. Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations. Polymers 2020, 12, 3067. https://doi.org/10.3390/polym12123067
Arbe A, Alvarez F, Colmenero J. Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations. Polymers. 2020; 12(12):3067. https://doi.org/10.3390/polym12123067
Chicago/Turabian StyleArbe, Arantxa, Fernando Alvarez, and Juan Colmenero. 2020. "Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations" Polymers 12, no. 12: 3067. https://doi.org/10.3390/polym12123067