(6ke) Moving Beyond the Limits between Science, Engineering and Information Technology for a Sustainable Society and Economy

The exponential growth of the world population is projected to continue in the next decades, stressing even further the already over-loaded supply chains, from feedstock through water resources to the availability of (affordable) pharmaceuticals in both the developed and developing world. Numerous evidences suggest that the climate change is becoming a high risk factor not only from the point of view of conservation of the planet but also in the economic environment and the lifestyle of everyday people. It is enough to think about the intensive heat-waves marching through Europe and the Polar Vortex(es) in the United States, not to talk about the quickly deteriorating eco-system of the oceans. The combined effects of the booming population and the climate change will undoubtedly amplify the social-economical-technological fractures that are only starting to become visible today. Therefore, the clearly unsustainable business-as-usual strategy must be quickly revised, and the changes that must happen in the level of chemical technologies, fuelling our modern society from every perspective, has already begun. The question is not the when, but how and, subsequently, the by who?

We are living in a globalized environment, where multiple, complex forces drive the dynamics. Beyond straightforward factors like consumer centrism, economics and sustainability, high-level political decisions and religion can also become catalysts or barriers of adoption of new technologies, which cannot be neglected. Scientists of different kind (from microbiologists to nuclear physicists) and engineers (from aeronautical to chemical) individually can hardly find answers to these multilateral questions. Clearly, interdisciplinary efforts and teams has the capacity to solve the most complex problems, where the diversity in the mind-sets is the key. Taking a giant leap forward, amongst numerous other factors and besides diversity it is also important to have a good level of common ground between the individuals to lubricate the gears of communication, hence, reduce significantly the development time. This brings to the conclusion that individuals with strong multidisciplinary knowledge are needed to efficiently work together on the solution of complex problems. These teams are extremely versatile, hence, are deployable for scientific and technological missions that might look significantly different at the first, but in fundamental scientific, engineering and economical level have similar roots.

The author of this abstract contributed in numerous research project in multiple levels, from the proposal writing through carrying out the research to the dissemination of the research results in the appropriate channels (presentation in conferences, writing scientific articles as well as industrial reports). The topics of the projects moved in broad scale, from the fundamental science of accelerated, mass spectrometry based droplet reactions (DARPA Make-It project) through various industrial projects. The DARPA Make-It project was focused on Desorption Electrospray Ionization Mass Spectrometry (DESI-MS) based high throughput screening of chemical reactions for reaction pathway optimization and accelerated small molecule design applications, which fallen close to the pure chemistry/sciences. As a part of industrial collaborations, practical problems of different nature had to be solved. The collaboration with the ADM for large scale sugar crystallization system optimization as well as the Vertellus chemical company project for the enhancement of one of their product’s stability has to be highlighted, and the Takeda Oncology project for the preparation of documentation for and FDA submission at the other end of the spectrum. Intensive collaboration with different consortiums, such as the International Fine Particle Research Institution (IFPRI) and Enabling Technologies Consortium (ETC) projects gave a taste of the value propositions of various industries. To solve the problems that came up during these projects, skills of different nature were developed from the elements of supercomputing on hybrid CPU-GPU platforms to the mechanisms of organic chemical reactions and the associated analytical techniques. The National Science Foundation (NSF) I-Corps project gave a look inside the business word and the challenges related to the deployment of a new technology as a start-up. By these, the author of the current paper gained insight in both the administrative and scientific aspects of research. From administrative perspective, an important current realization is a spinoff start-up, whose focus is the development of a user-friendly software tool for quick pharmaceutical crystallization design. Besides the valuable experience gained by working in different teams with industrial people, pure scientists and graduate students, the research results were rewarded in the form of individual fellowships and awards from organizations such as the World Federation of Scientists (WFS), European Federation of Chemical Engineers (EFCE) and other institutions.

Keywords: sustainable supply chains and businesses, model-based design, thermodynamics driven science, economic optimization

Research statement

I am a chemical process engineer with high interest in organic chemistry and information technology for process optimization. I enjoy linking the fundamental chemistry (i.e. reaction screening and synthesis) to the process/manufacturing scale through the methods of advanced process engineering (model-based scale-up and design) and formulate all this procedure keeping in mind the principles of sustainability and focusing on obtaining technologies with good product-market fit under the current economic conditions.

Chemistry: the heart of technology

There is clearly no high performance chemical technology and, especially, end product without the proper chemical reaction coupled with the most suitable reaction conditions. Due to the overloaded supply chain and the currently unsustainable nature of syntheses related to the production of various chemicals, fundamentally new products and reaction pathways must be found quickly. It has been shown that biocatalysts are often viable alternatives of the traditional organic chemical catalysts, which has the great potential of working under considerably milder conditions than their organic chemical counterparts, with often better performance (for example, many of them are enantio-selective). High performance chemical reactors are also being developed, such as droplet or thin film reactors also proven effective for exotic reactions (such as photo-catalysis, for instance, for artemisinin synthesis) or accessing the often orders of magnitude scale kinetic acceleration through surface/droplet effects (like in the case of Claisen-Smith condensation). These novel chemical reaction types and systems should be explored for new and existing products as well to make the process sustainable and the technology economically favoured. In my vision, intensive collaboration between pure and applied chemists and engineers are required for this part, which happened in our DARPA Make-it project, where engineers, organic and analytical chemists and IT specialists worked together to reach the global scope.

Process modelling. A link between all scales

The promising chemistry often remains in chemical research labs because of the lack of interest in scaling the reactions up. For scale up and optimization of the reactions, however, the trial and error type experimentation, often employed in the chemistry labs is strongly unproductive. Process models are required, which can capture the fundamental thermodynamics and kinetics of the reactions, using which process models can be built for different scales, that is the powerful predictive tool for designing and optimizing the process for various economic objectives and ecologic constraints. Such process models were developed for various types of crystallization processes (cooling/antisolvent/reaction, pharmaceutical/agrochemical/food) by the author of this paper. Although no chemical transformation occurs during crystallization, from mathematical and numerical standpoint the difficulty level associated to the crystallization modelling is (at least) comparable to the fluid-catalytic heterogeneous reaction, which explains why the crystallization models are missing from the mainstream flowsheeting simulators. The numerous research-and application (through industrial projects) oriented crystallization problems that were solved by the means of mathematical modelling gave the self-confidence that application of process models are the feasible path forward to solve the challenges of the modern (chemical) technology.

Market-ready technologies. Laboratory scale demonstration

Many technologies considered “successful” or “breakthrough” by research scientist or engineers actually never gets to the stage of application. This is because scientists often miss the important point that the product that is not attractive for a relatively broad segment of potential customers (i.e. for the economic word) actually holds no business value, and no one will be willing to invest in it. The NSF I-corps program gave the opportunity to learn the basic concepts and pitfalls associated with the foundation of start-ups, among other teaching methods, by making us to do a customer discovery by contacting at least 100 potential customers for our start-up ideas. This was a good lesson to experience the difference between the values for the scientific and business environment. Using the research work carried out in the field of pharmaceutical crystallization, we created a start-up for our software designated for pharmaceutical crystallization design. Currently we have as customers ten big pharmaceutical companies worldwide, and several others have already contacted us about the product (US, Europe and India based). Only this way of thinking can enable broad, society level access to real breakthrough of new technologies, and this has to be considered starting from the first steps of a new chemical process or product design (i.e. the fundamental chemistry research).

Teaching statement

I was teaching numerous classes as graduate teaching assistant in undergraduate level: automation and control of chemical processes and graduate level: advanced process engineering control. I was also hired as assistant professor in another university while being a graduate student, where I was teaching undergraduate level process optimization and control, basics of organic chemistry and chemistry of natural materials. This gave me the taste of interacting with students of different backgrounds (both scientific and ethnicity), and although I was teaching in three languages (Hungarian, English and Romanian), I quickly realized that the best common language is the care.

The teacher must care about the students, as must have the internal goal to meet the students as individual personalities. This is not about always being nice and over-understanding. My students always appreciated the consistency that I gave them and I expected from them. For instance, I consistently expected them to submit the homework from week to week. On the other end, I always corrected and graded their homework individually and on time, which gave them the opportunity to improve themselves. I was also open to explain and correct their mistakes individually, which was although very time consuming, I observed the clear long-term effect of the invested work by teaching the same students firstly in undergraduate, then in graduate level. Many students gave very positive feedback after the semester, even though it was clearly their toughest and most time-consuming class. As a postdoc at Purdue, I also worked with many graduate students on several projects and helped them to pass their important exams (especially the qualifiers).

I can imagine myself teaching various subjects related to organic chemistry and chemical engineering. In my opinion, besides handling the students respectfully, it is very important to teach through real world examples, in which they are interested as well. Theories alone are often arousing little or no interest; however, coupling them with events that they probably know can make them remain enthusiastic and motivated. For instance, I cannot imagine myself teaching a class on worst-case scenario analysis without linking it to the Chernobyl nuclear disaster, or convincing them about the importance of enantio-pure synthesis or separations without referring back to the case of thalidomide. Although, teaching differently in my opinion is not equal with teaching and expecting the students to think less.