Abstract
Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction procedure and the enhanced molecular dynamics based sampling approach called the Crystal-Adiabatic Free Energy Dynamics (Crystal-AFED) method to benzene and naphthalene. Crystal-AFED allows the free energy landscape of structures to be explored efficiently at any desired temperature and pressure. For each system, we successfully predict the most stable crystal structures at atmospheric pressure and explore the relative Gibbs free energies of predicted polymorphs at high pressures. Using Crystal-AFED sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 542-550 |
| Number of pages | 9 |
| Journal | Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials |
| Volume | 72 |
| Issue number | 4 |
| DOIs | |
| State | Published - Aug 1 2016 |
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Keywords
- benzene
- crystal structure prediction
- enhanced sampling
- molecular dynamics
- naphthalene
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Metals and Alloys
- Atomic and Molecular Physics, and Optics
Cite this
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics. / Schneider, Elia; Vogt, Leslie; Tuckerman, Mark.
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 72, No. 4, 01.08.2016, p. 542-550.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics
AU - Schneider, Elia
AU - Vogt, Leslie
AU - Tuckerman, Mark
PY - 2016/8/1
Y1 - 2016/8/1
N2 - Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction procedure and the enhanced molecular dynamics based sampling approach called the Crystal-Adiabatic Free Energy Dynamics (Crystal-AFED) method to benzene and naphthalene. Crystal-AFED allows the free energy landscape of structures to be explored efficiently at any desired temperature and pressure. For each system, we successfully predict the most stable crystal structures at atmospheric pressure and explore the relative Gibbs free energies of predicted polymorphs at high pressures. Using Crystal-AFED sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.
AB - Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction procedure and the enhanced molecular dynamics based sampling approach called the Crystal-Adiabatic Free Energy Dynamics (Crystal-AFED) method to benzene and naphthalene. Crystal-AFED allows the free energy landscape of structures to be explored efficiently at any desired temperature and pressure. For each system, we successfully predict the most stable crystal structures at atmospheric pressure and explore the relative Gibbs free energies of predicted polymorphs at high pressures. Using Crystal-AFED sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.
KW - benzene
KW - crystal structure prediction
KW - enhanced sampling
KW - molecular dynamics
KW - naphthalene
UR - http://www.scopus.com/inward/record.url?scp=84982845637&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84982845637&partnerID=8YFLogxK
U2 - 10.1107/S2052520616007873
DO - 10.1107/S2052520616007873
M3 - Article
C2 - 27484375
AN - SCOPUS:84982845637
VL - 72
SP - 542
EP - 550
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
SN - 2052-5206
IS - 4
ER -