Nowadays, the search for materials to store energy is relevant for the success of the global energy transition. One example is the storage of gases, such as hydrogen, on solid materials. Many of these materials are porous, and the storage capacity comes from the reactivity of the material and the porous structure within them.
There are several families of materials, some of them structured and some of them disorganized. The later one are more complex to be studied, as they are more complex to represent. However, the advances in the recent years have allowed to obtain representations for some of them.
The study of the adsorption capacity and other properties, and the understanding and discovery of suitable materials for determined purposes relies in the ability to design and represent them. However, although much has been done to represent the structure of molecules and materials in general, the empty space around these molecules has not received that much attention. Typical molecular orbital analyses offer the best approximation to better understand the empty space. In my previous work on graphene active sites, I highlighted how these molecular orbitals can impact the reactivity, the direction in which a molecule approaches another one and also provided explanation on rotational phenomenas.
There is a domain of existing features in this empty space that is determined by what is there in the proximity. However, there is also another domain of mathematical concepts and features. For example, molecules may exhibit a type of symmetry. This means that a symmetry plane also exists. Finally, there is a domain of what is possible. This domain represents a modification that may be artificial and that may be useful to a researcher to explore the space of possible materials to finally propone a suitable one for a define application.
These domains are known to chemists and specialists, but their representation is lose. Today's technology has advanced rapidly in many fields. For example, digital tools to develop manufacturing projects such as Adobe Inventor allow to represent and visualize all sorts of structures, in the 2D/3D space. For example, pieces can be built with respect to different planes in the space, they can be parametrized, and multiple pieces can be assembled together under a define set of criteria. All of this is made intuitively with easy tools that not only allow to visualise the objects, but also the auxiliary building structures such as planes, axes and points in the space.
Therefore, the question is: What is the situation of the digital tools for chemistry? A useful concept for materials study is the guess or dummy atom. Only this concept is a complex one to handle for most of the chemical formats. To start with, the naming of these is different across the different formats and many structure files do not acount properly for the connectivity of the atoms. Furthermore, there are times when a designer may need mor than one type of dummy atom. Most of the tools would need complex manual artefacts to deal with this situation. Propietary software distribution have some better solutions that open source tools, but they are still far behind what we can imagine.
As a consequence, there is a lack of proper intuitive tools at the level of today's human capabilities that may support chemical research. There is a delay in the technology adoption in comparison with other fields. The future development of these tools may unlock the discovery of perfectly suitable materials for many fields. This article has been written to motivate researchers and firms of the world to take chemistry to the next level. The future is on our hands, yet to be written.
AO