Editorial: Towards the Laboratory of the Future for the Factory of the Future

As a scienti ﬁ c community concerned about energy, resources utilization and environmental prob-lems, chemical and petrochemical conversions, and other related issues, we are at the vanguard of research challenges of major societal impact. No longer have we the luxury of being motivated by simple curiosity or competition. Our timelines are instead pressured by the pace of global changes, sustainability and requirements for technological innovation. But, when presented with an urgent, yet well described research and development need, how can we be more ef ﬁ cient, more effective, and ultimately more successful? Addressing that question was the theme of the NextLab 2014 conference that brought together leading scientists and engineers from 14 countries at the IFP Energies nouvelles (IFPEN) facilities in Rueil-Malmaison near Paris (France) on April 2-4 2014. In his opening address, Eric Heintzé, IFPEN ’ s Scienti ﬁ c Director, articulated the goal of the NextLab 2014 conference , as being “ to bring together different actors, academic players and indus-trialists, in order to share experiences and visions, around the topic of the laboratory of the future supporting innovation ” . He anticipated presentations and “ constructive debates ” on “ cutting-edge tools, methodologies and techniques from the laboratory to the pilot, and up to the process scale, in order to improve knowledge and scienti ﬁ c progress and to support innovation activities for products and processes ” . The conference was then deliberately structured so as to focus attention, in a measured progres-sion, on key phases in Research, Development and Deployment (RDD), each emphasizing approaches to innovation.

As a scientific community concerned about energy, resources utilization and environmental problems, chemical and petrochemical conversions, and other related issues, we are at the vanguard of research challenges of major societal impact. No longer have we the luxury of being motivated by simple curiosity or competition. Our timelines are instead pressured by the pace of global changes, sustainability and requirements for technological innovation. But, when presented with an urgent, yet well described research and development need, how can we be more efficient, more effective, and ultimately more successful? Addressing that question was the theme of the NextLab 2014 conference that brought together leading scientists and engineers from 14 countries at the IFP Energies nouvelles (IFPEN) facilities in Rueil-Malmaison near Paris (France) on April 2-4 2014.
In his opening address, Eric Heintzé, IFPEN's Scientific Director, articulated the goal of the NextLab 2014 conference, as being "to bring together different actors, academic players and industrialists, in order to share experiences and visions, around the topic of the laboratory of the future supporting innovation". He anticipated presentations and "constructive debates" on "cutting-edge tools, methodologies and techniques from the laboratory to the pilot, and up to the process scale, in order to improve knowledge and scientific progress and to support innovation activities for products and processes".
The conference was then deliberately structured so as to focus attention, in a measured progression, on key phases in Research, Development and Deployment (RDD), each emphasizing approaches to innovation.

Session 1 considered "New Experimental and Simulation Tools for Material Design, Synthesis and Formulation".
This session emphasized, first, the use of molecular modeling and in silico experiments for understanding fundamental phenomena and for assessing physical properties otherwise unavailable such as mass and heat transport, mechanical or redox properties. A paper by X. Rozanska, P. Ungerer, B. Leblanc, P. Saxe and E. Wimmer entitled "Automatic and Systematic Atomistic Simulations in the MedeA Ò Software Environment: Application to EU-REACH" describing atomistic simulations to determine missing physical-chemical properties of substances in the context of EU-REACH regulation, is presented in this OGST dossier.
Second, this session considered approaches to produce new experimental data beyond the possibilities of current experimental technologies such as the use of High Throughput Synthesis (HTS) of molecules as solvents, or other materials for a given industrial application. Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 70 (2015), No. 3, pp. 395-403 Ó V. Santos-Moreau et al., published by IFP Energies nouvelles, 2015DOI: 10.2516 A key question was "are nowadays' in silico molecular experiments fully suitable as a basis for the design of products and processes?". The answer was clearly still 'No'. The laboratory of the future will necessarily combine complementary real and virtual experiments for a more efficient and safe design of processes and products, using a multi-scale approach.
Session 2 considered "Innovative Tools and Methods to Evaluate and Characterize Materials". The session highlighted the use of microfluidics, unconventional millifluidic tools and, more generally, innovative tools to sustain chemical and process development, and gain basic kinetic data for chemical processes. This theme was illustrated by the use of in situ thermographic and infra-red tools for catalyst characterization during reactions. The former comprised an in situ spatially resolved observation of features within a catalyst under reaction conditions. The latter, in operando X-Ray Diffraction-Diffusive Reflectance Infrared Fourier Transform Spectroscopy (XRD-DRIFTS) investigations during Fischer-Tropsch synthesis over supported catalysts, yielded a correlation between catalyst structure and surface and catalytic properties. A paper entitled "Development of an Innovative XRD-DRIFTS Prototype Allowing Operando Characterizations during Fischer-Tropsch Synthesis over Cobalt-Based Catalysts Under Representative Conditions" by J. Scalbert, I. Clémençon, C. Legens, F. Diehl, D. Decottignies and S. Maury summarising this work is presented in this OGST dossier.
A role for large-scale research facilities, such as the European Synchrotron Radiation Facility (ESRF) was also presented, especially for detailed characterization of nano-and microstructured materials (i.e. for drug discoveries). A paper from J.M. Hudspeth, K.O. Kvashnina, S.A.J. Kimber and E.P. Mitchell discussing this subject entitled "Synchrotron X-Ray Scattering as a Tool for Characterising Catalysts on Multiple Length Scales" is included in this dossier.
Session 2 clearly showed the needs for both the characterization of complex materials at different scales, from the atomic, through nano-, micro-and meso-scopic levels, and the development of innovative instrumental tools to support such characterization.
Session 3 considered "High Throughput Experimentation (HTE) to Intensify the Discovery, Characterization and Evaluation of Materials".
The session included the description of a substantial number of HTE technologies. In this NextLab dossier, a paper entitled "High Throughput Experimentation (HTE) Directed to the Discovery, Characterization and Evaluation of Materials" by J.M. Newsam takes a strategic view of the development and application of HTE techniques across a broad spectrum of chemicals, materials and earth sciences, energy, catalysis, formulations and biotechnology fields. A few examples are the use of robotic systems for catalyst synthesis, and parallelized slug flow or stirred reactors for catalyst performance assessment. In the paper of this dossier entitled "The Use of Original Structure-Directing Agents for the Synthesis of EMC-1 Zeolite" by T.J. Daou, J. Dhainaut, A. Chappaz, N. Bats, B. Harbuzaru, H. Chaumeil, A. Defoin, L. Rouleau and J. Patarin, HTE synthesis of FAU-and EMT-type zeolites using novel templates designed by molecular modeling are detailed.
The HTE field was also illustrated by descriptions and displays of various advanced equipment suppliers and platforms (Avantium, REALCAT, SPACIM, etc.) to enable accelerated development of new catalysts, extending even to hybrid systems and biocatalytic processes. In this issue, S. Paul, S. Heyte, B. Katryniok, C. Garcia-Sancho, P. Maireles-Torres and F. Dumeignil present the platform REALCAT in their paper entitled "REALCAT: A New Platform to Bring Catalysis to the Lightspeed ".
The session communications, and the discussions following, underlined that the use of HTE platforms for new catalyst RDD requires not only new instrumentation, but also substantial qualified human resources (engineers, scientists, technicians, informaticists and so on) able to manage large numbers of experiments, without ignoring safety and confidentiality considerations.
Session 4 addressed "Numerical and Experimental Tools to Process Scale-Up". The session considered experimentation tools for understanding and designing heterogeneous catalysts systems, such as the Temporal Analysis of Products (TAP) approach, and Computational Fluid Dynamics (CFD) simulations for process scale-up. It was evident that there is a need for these kind of tools for 'process intensification'. An example of an industry-driven platform for knowledge and technology transfer in process intensification is given in this dossier by C. Gourdon, S. Elgue and L. Prat in their paper "What are the Needs for Process Intensification?".
A good opportunity to develop greener chemical processes may be presented by considering "novel process windows", such as engineering with microstructured equipment a process to operate safely at high pressures, at high temperatures, within explosive regimes, using green solvents, or leading to new chemical paths and transformations.
The effective and combined use of experimental and numerical tools in streamlining process scale-up was illustrated by H 2 purification with Pressure Swing Adsorption (PSA) equipment using a special adsorbent, by a dynamic transient approach to study and optimize three-phase reactors, and by the use of CFD as a laboratory tool for planning experiments and for setting operating conditions without the need for measurements of fluid flows in a reactor.
The material presented and the discussions which followed the formal presentations clearly underlined the need for still further improved numerical and experimental tools to facilitate process scale-up for the "factory of the future". In seeking optimal efficiency in our experimentation, a clear conclusion was that experiment and simulation are quite complementary.
Session 5 covered "New Analytical Tools for Process Monitoring". The session emphasized that Process Analytical Technology (PAT) with in situ analysis is at the "heart of the process". It is clear that new analytical tools and new approaches to product and process characterization are allowing both better process optimization, and improved process control.
Improvements have been impressive in various analytical techniques such as Raman and Infra-Red (IR) spectroscopy, Gas Chromatography (GC), High Performance Liquid Chromatography (HPLC), Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), and Ultra Violet -Visible (UV-VIS) spectroscopy.
In parallel, microfluidic devices as analytical tools and miniaturized silicon MicroElectro Mechanical Systems (MEMS) chromatographic columns for oil field applications have been developed.
But, the set of presentations in the session underlines that no single analytical technique can allow a full description of a process, ensuring the need for a range of techniques and for an optimal use of the data that they are each capable of yielding.
Lastly, the final session, Session 6, appropriately took a forward-looking view, under the title "The Laboratory of the Future: Platforms, Projects and Collaborations-Sharing Visions".
The keynote lecture addressed by V. Hessel (Eindhoven Univ. of Technology, Netherlands) described a new approach to scale up a liquid conversion process to an industrial scale based on a modular compact container plant. Up to now, process intensification has largely meant process innovation through designing either new operating modes for existing equipment or novel equipment that permits new production methods and scales (such as micro structured reactors). More expansively, though, looking forward can we imagine new processes and then design exchangers, mixers, reactors etc. "to produce much more and better while using much less".
Moreover, in considering process intensification, a key for economic success today is a reduction in time-to-market, a reduced lead time in progressing innovation from the laboratory to the commercial production scale. The keynote lecture showed that the modular plant concept, using standardized compact modules, might reduce this time-to market by some 50%.
The Points developed throughout the NextLab 2014 meeting and articulated by the panel were wideranging: to create the concept of the laboratory of the future, find inspiration in real life (observation, art, market, etc.). Life should drive creation. Find research subjects from the market; the laboratory of the future: two complementary viewpoints: s the incremental lab (research, quality, manufacturing, etc.) to provide answers and knowledge (i.e. Science is the object): modeling, size/time modification, in situ/operando, ab initio modeling, in silico experiments, etc.; s the breakthrough lab (creativity, innovation) to provide inspiration (i.e. Science is the tool): Big Data (let the computer think), Design Thinking (Mixer experiment), Art and Science, Crowdfunding experiment, etc.; experimentation tools are expected to continue to undergo continuous improvement, yet no tool can be universal and optimal progress will derive from employing the most effective tool(s) in the most effective way(s); experiments conducted on a small scale, using minute amounts of products, reducing the environmental impact of laboratories and exposure of researchers (miniaturization); use the potential offered by computational chemistry, in silico experiments and modeling as standard tools for the chemist, reducing the need for expensive experimentation; all data will become accessible by simulation, and the distinction between simulation and experiment will become further blurred; the evolving "e-environment", encompassing scientific (social) networking, cloud-based computing and services, and collaborators will provide opportunities for major new efficiencies, even "crowd-researching"; sustainability concerns can impact not only our research themes, but also our research modus operandi; economic dimensions should be factored early into our research and development thinking; future research agenda will require still more multidisciplinary approach(es), with combined contributions from a broad range of disciplines: the borders between biology, chemistry, physics, material science and mathematics will further blur; while technical and process advances might accelerate research, development and deployment, we also need to consider the best ways to gear our RDD processes towards innovation and, perhaps inspired by "nature-art-science-engineering intersections", devise approaches might trigger fresh creative impulses; a balance between the motivations for enabling open access to data and results, and those for sustaining a competitive edge at institutional, corporate or national levels needs to be considered; the laboratory of the future may be a unit composed of several expert laboratories, with different geographic locations, mobilized on the basis of the specific research requirements (chemical reaction, separation methods, purification, modeling, etc.); our future environment will comprise not only the laboratory of the future or the factory of the future, but a strong connection even a shared vision between them. The NextLab 2014 conference was organized by IFP Energies nouvelles under the 'Les Rencontres Scientifiques d'IFP Energies nouvelles' program and under the aegis of the French "Académie des Sciences". The conference was made possible thanks to the engagement of a number of leading scientists and with the generous support of industrial sponsors.
The formal oral and poster presentations at the NextLab 2014 conference itself, and the peerreviewed written contributions gathered in this dossier of OGST, necessarily convey work already completed, even if only quite recently. As Eric Heintzé noted, "These new research approaches based on innovative techniques, High Throughput Experimentation (HTE) methodologies and intensified tools, will anticipate the lab of tomorrow and will contribute to build the factory of the future". La Session 1 a concerné « Les nouveaux outils expérimentaux et de simulation pour la conception, la synthèse et la formulation de matériaux ».
La Session 5 a porté ensuite sur « Les nouveaux outils pour la conduite des procédés ». La session a mis en exergue le fait que les technologies d'analyse des procédés « PAT » (Process Analytical Technologies) avec des analyses in situ étaient « au coeur du procédé ». Il est clair que les nouveaux outils analytiques et les nouvelles approches de caractérisation des produits et procédés fournissent à la fois une meilleure optimisation de procédés et un contrôle amélioré du procédé.