Toward Fully in Silico Melting Point Prediction Using Molecular Simulations

Journal Article · Fri Mar 01 00:00:00 EST 2013 · JOURNAL OF CHEMICAL THEORY AND COMPUTATION

DOI:https://doi.org/10.1021/ct301095j· OSTI ID:1211130

Zhang, Y; Maginn, EJ

Melting point is one of the most fundamental and practically important properties of a compound. Molecular computation of melting points. However, all of these methods simulation methods have been developed for the accurate need an experimental crystal structure as input, which means that such calculations are not really predictive since the melting point can be measured easily in experiments once a crystal structure is known. On the other hand, crystal structure prediction (CSP) has become an active field and significant progress has been made, although challenges still exist. One of the main challenges is the existence of many crystal structures (polymorphs) that are very close in energy. Thermal effects and kinetic factors make the situation even more complicated, such that it is still not trivial to predict experimental crystal structures. In this work, we exploit the fact that free energy differences are often small between crystal structures. We show that accurate melting point predictions can be made by using a reasonable crystal structure from CSP as a starting point for a free energy-based melting point calculation. The key is that most crystal structures predicted by CSP have free energies that are close to that of the experimental structure. The proposed method was tested on two rigid molecules and the results suggest that a fully in silico melting point prediction method is possible.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• DOE Contract Number: DE-AR0000094
• OSTI ID: 1211130
• Journal Information: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 9, Issue 3; ISSN 1549-9618
• Country of Publication: United States
• Language: English