A Research Agenda for Transforming Separation Science (2019) / Chapter Skim
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3 Relevant Advances in Intersecting Disciplines
3 Relevant Advances in Intersecting Disciplines
Pages 30-40
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From page 30... ...
Progress will require coupling atomistic in intersecting disciplines that present opportunities for simulation techniques, such as density functional theory separation science. The committee highlights advances in and molecular dynamics simulations, with aggregate infive categories: materials synthesis, systems-engineering teractions (coarse-grained molecular dynamics)
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An example is an aquaporin large-scale process synthesis computation methods and protein complex that has been used to prepare pseudo- accurate structure–property relations that are based on synthetic membranes by embedding the complex into a simulations, in situ and operando characterization, and synthetic porous membrane for desalination of brackish performance measurements (see Figure 3-1)
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Field-Flow Fractionation Electric Fields Field-flow fractionation (FFF) involves influenc ing components flowing in a channel by subjecting them Recent work has shown that an external electric field to a field -- which could be another flow field -- that afcan be applied to a separation system to control specific fects component mobility.
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From page 33... ...
Collectively, these capabili Spectroscopic Techniques ties could be used, for example, to address issues that limit capacity, such as membrane fouling. Spectroscopic techniques rely on the response of a Other uses of x-ray sources include x-ray absorption system to variable wavelength probes, with energies spectroscopy (XAS or XAFS)
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From page 34... ...
It Imaging techniques provide information about strucprovides considerable information on the functionalities turing on nanoscopic to microscopic length scales.3 present in analytes and is capable of providing informa- Separation materials, particularly porous polymers and tion on dynamics (for example, from relaxation times or membranes, have been widely studied with atomic-force deuterium NMR)
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Figure ments on similar samples with scanning transmission x- 3-4 outlines the techniques available on different length ray microscopy revealed the capability of obtaining the scales, ranging from 0.1 to 100 nm. Detailed examples spatial distribution of chemical constituents within the of the use of the various techniques on various scales are material (Arrua et al., 2014)
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From page 36... ...
Although in data science results from the dramatic increase in data the data contain valuable information that can provide collected from experiment and simulation. "Big data" is scientific insight and uncertainty quantification, datacertainly relevant to separation science and can be the science methods need to be used to refine and optimize output of operando or in situ measurement over long pe- experimental approaches and elucidate critical data gaps.
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Although basic data-science algorithms as de- phisticated for separation scientists to be simply "users" ployed by the statistics community are well established, of the tools, so there are challenges in training, accessibiltheir application to complex chemical problems is now ity and collaboration. The committee also emphasizes that accelerating materials design, materials synthesis, and the often the terminology to describe the same or similar pheunderstanding of complex hierarchical correlations, from nomena differs in ways that create roadblocks to translatmolecular-scale interactions up to transport phenomena.
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Angewandte Chemie International tering/Ultrasmall Angle Neutron Scattering. Analytical Edition 58(7)
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Malet-Martino. ganic liquids using carbon molecular sieve membranes.
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Angewandte Chemie International Edition 13C labeled d-fructose. ACS Catalysis 2(6)
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