Abstract
High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.
Highlights
High-pressure chemistry and crystallography is developing fast in recent decades [1,2,3].High-pressure effects are known to be studied originally and mainly by physicists and geologists [4,5].Such significant interest in various minerals at high pressure and extreme temperatures is caused by questions that usually arise from geology—how substances act in Earth’s crust and mantle and how do they transform further when temperature and pressure decreases
One should point out equations of state (EoS) many of which were originally developed for minerals and combined in special software [7,8,9,10]
Force Field methods represent the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics and molecular dynamics simulations
Summary
High-pressure chemistry and crystallography is developing fast in recent decades [1,2,3]. One can understand that many of the materials we use every day are exposed to relatively high pressures and sometimes high temperatures and, for sure, should be studied for possible undesirable phase transitions. Another application of high pressures is discovering new forms of different elements and substances, which may exhibit new valuable properties [17,18,19,20,21,22]. The importance of finding and stabilizing new inorganic and metal-organic phases that may arise at high pressure is evident These materials are almost in every part of different devices and constructions surrounding us. One can understand that a high-pressure phase transition study in molecular crystals is an important field of modern chemistry and as any advanced direction should be studied both experimentally and computationally
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