Polarizable Force Field for CO₂ in M-MOF-74 Derived from Quantum Mechanics

Abstract

On the short term, carbon capture is a viable solution to reduce human-induced CO2 emissions, which requires an energy efficient separation of CO2. Metal–organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have been shown to be promising. Molecular simulation is a useful tool to predict the performance of MOFs even before the synthesis of the material. This reduces the experimental effort, and the selection process of the most suitable MOF for a particular application can be accelerated. To describe the interactions between open metal sites and guest molecules in molecular simulation is challenging. Polarizable force fields have potential to improve the description of such specific interactions. Previously, we tested the applicability of polarizable force fields for CO2 in M-MOF-74 by verifying the ability to reproduce experimental measurements. Here, we develop a predictive polarizable force field for CO2 in M-MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) without the requirement of experimental data. The force field is derived from energies predicted from quantum mechanics. The procedure is easily transferable to other MOFs. To incorporate explicit polarization, the induced dipole method is applied between the framework and the guest molecule. Atomic polarizabilities are assigned according to the literature. Only the Lennard-Jones parameters of the open metal sites are parameterized to reproduce energies from quantum mechanics. The created polarizable force field for CO2 in M-MOF-74 can describe the adsorption well and even better than that in our previous work.

Metabolic Engineering of Corynebacterium glutamicum for High‐Level Ectoine Production: Design, Combinatorial Assembly, and Implementation of a Transcriptionally Balanced Heterologous Ectoine Pathway

“…In this study, C. glutamicum, a well-established industrial microbe, [47][48][49] was upgraded for the production of ectoine from sugar and molasses. From an industrial perspective, ectoine is a high-priced molecule (€900 kg −1 ) with a rather small market volume.…”

Next‐Generation Industrial Biotechnology‐Transforming the Current Industrial Biotechnology into Competitive Processes

“…[23] Most of the studies and applications have been focusing on engineering the traditional chassis mentioned above. [24][25][26] The engineering efforts have led to increasing product titers, higher productivities, diverse products from one chassis, widened substrate ranges, easier downstream processing, controllable product formations, higher ratios of substrate to product formation, and more tolerance to stress. [27,28] The reconstitution of genetic clusters in heterologous hosts has often been used to improve the production performance or diversify the product spectrum over the native producers.…”

“…[12] As a possible replacement of chemical reactions, a variety of successful CIB has been established for large-scale productions. [34] Many industrial microorganisms have been engineered as excellent production strains for CIB, such as Bacillus subtilis, [35] E. coli, [36] Corynebacterium glutamicum, [37] Pseudomonas putida, [38] Saccharomyces cerevisiae (S. cerevisiae) and so forth. [39] Food supplements and fine chemicals such as vitamins, [40] steroids, [41] amino acids; [42] biofuels including ethanol, [43] butanol, biodiesel, [44] and hydrogen; [45] materials such as polyhydroxyalkanoates (PHA) [46,47] and polysaccharides; [48,49] polymer precursors like lactic acid (LA) [50] succinic acid, [51] and so forth.…”

Evolutionary engineering of Corynebacterium glutamicum

“…These achievements are mainly the result of classical metabolic engineering and have been summarized in a number of recent reviews. [3][4][5][6] Systems biology and metabolic engineering take a rational approach at strain development and are aided by the high level of information available for C. glutamicum, including a comprehensive overview on the transcriptomic map and detailed information on metabolic pathways and their regulation. [5,7,8] Strain construction is accelerated by an ever-increasing amount of synthetic biology tools, such as CRISPR/Cpf1 [9] and CRISPRi, [10] which has been covered by several reviews.…”

“…[3][4][5][6] Systems biology and metabolic engineering take a rational approach at strain development and are aided by the high level of information available for C. glutamicum, including a comprehensive overview on the transcriptomic map and detailed information on metabolic pathways and their regulation. [5,7,8] Strain construction is accelerated by an ever-increasing amount of synthetic biology tools, such as CRISPR/Cpf1 [9] and CRISPRi, [10] which has been covered by several reviews. [5,11,12] Transcription factorbased biosensors, which enable the visualization of cellular productivity at the single-cell level, have proven to be a powerful tool for the high-throughput screening of strain or enzyme libraries and for single-cell analysis of producer strains.…”