TY - JOUR

T1 - An optimized force field for crystalline phases of resorcinol

AU - Chatchawalsaisin, Jittima

AU - Kendrick, John

AU - Tuble, Sigrid C.

AU - Anwar, Jamshed

PY - 2008

Y1 - 2008

N2 - The two known crystalline phases of resorcinol and their phase transitions are of considerable interest. The crystals exhibit pyro- and piezo- electricity and, remarkably, the higher temperature beta phase is the denser phase. Furthermore, crystals of the a phase, by virtue of having a polar axis, have played a crucial role in investigating fundamental issues of crystal growth. We report an optimized force field for the molecular simulation of crystalline phases of resorcinol. The hydroxyl groups of the resorcinol molecule have a torsional degree of freedom and the molecule adopts a different conformation in each of the two phases of resorcinol. The torsional barrier, therefore, was considered to be critical and has been characterized using ab initio methods. Although the atomic partial charges showed some dependence on the molecular conformation, a single set of partial charges was found to be sufficient in describing the electrostatic potential for all conformations. The parameters for the van der Waals interactions were optimized using sensitivity analysis. The proposed force field reproduces not only the static structures but also the stability of the crystalline phases in extended molecular dynamics simulations.

AB - The two known crystalline phases of resorcinol and their phase transitions are of considerable interest. The crystals exhibit pyro- and piezo- electricity and, remarkably, the higher temperature beta phase is the denser phase. Furthermore, crystals of the a phase, by virtue of having a polar axis, have played a crucial role in investigating fundamental issues of crystal growth. We report an optimized force field for the molecular simulation of crystalline phases of resorcinol. The hydroxyl groups of the resorcinol molecule have a torsional degree of freedom and the molecule adopts a different conformation in each of the two phases of resorcinol. The torsional barrier, therefore, was considered to be critical and has been characterized using ab initio methods. Although the atomic partial charges showed some dependence on the molecular conformation, a single set of partial charges was found to be sufficient in describing the electrostatic potential for all conformations. The parameters for the van der Waals interactions were optimized using sensitivity analysis. The proposed force field reproduces not only the static structures but also the stability of the crystalline phases in extended molecular dynamics simulations.

KW - SOLVENT

KW - TRANSITION

KW - ORGANIC-CRYSTALS

KW - NUCLEIC-ACIDS

KW - VAPOR-PHASE

KW - GROWTH

KW - POTENTIALS

KW - THERMODYNAMIC PROPERTIES

KW - MOLECULAR-DYNAMICS

KW - ALPHA-RESORCINOL

U2 - 10.1039/b716868n

DO - 10.1039/b716868n

M3 - Journal article

VL - 10

SP - 437

EP - 445

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

IS - 4

ER -