A NIST facility for resonant soft x-ray scattering measuring nano-scale soft matter structure at NSLS-II
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99 GENERAL AND MISCELLANEOUS↗
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Soft matter roadmap
Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance of soft materials in everyday commodity products, as well as in technological applications, is enormous, and controlling or improving their properties is the focus of many efforts. From a fundamental perspective, the possibility of manipulating soft material properties, by tuning interactions between constituents and by applying external perturbations, gives rise to an almost unlimited variety in physical properties. Together with the relative ease to observe and characterise them, this renders soft matter systems powerful model systems to investigate statistical physics phenomena, many of them relevant as well to hard condensed matter systems. Understanding the emerging properties from mesoscale constituents still poses enormous challenges, which have stimulated a wealth of new experimental approaches, including the synthesis of new systems with, e.g. tailored self-assembling properties, or novel experimental techniques in imaging, scattering or rheology. Theoretical and numerical methods, and coarse-grained models, have become central to predict physical properties of soft materials, while computational approaches that also use machine learning tools are playing a progressively major role in many investigations. This Roadmap intends to give a broad overview of recent and possible future activities in the field of soft materials, with experts covering various developments and challenges in material synthesis and characterisation, instrumental, simulation and theoretical methods as well as general concepts.
36 MATERIALS SCIENCE↗
Soft matter and nanomaterials characterization by cryogenic transmission electron microscopy
Soft matter has historically been an unlikely candidate for investigation by electron microscopy techniques due to damage by the electron beam as well as inherent instability under a high vacuum environment. Characterization of soft matter has often relied on ensemble-scattering techniques. The recent development of cryogenic transmission electron microscopy (cryo-TEM) provides the soft matter community with an exciting opportunity to probe the structure of soft materials in real space. Cryo-TEM reduces beam damage and allows for characterization in a native, frozen-hydrated state, providing direct visual representation of soft structure. This article reviews cryo-TEM in soft materials characterization and illustrates how it has provided unique insights not possible by traditional ensemble techniques. Soft matter systems that have benefited from the use of cryo-TEM include biological-based “soft” nanoparticles (e.g., viruses and conjugates), synthetic polymers, supramolecular materials as well as the organic–inorganic interface of colloidal nanoparticles. We conclude that while many challenges remain, such as combining structural and chemical analyses; the opportunity for soft matter research to leverage newly developed cryo-TEM techniques continues to excite.
36 MATERIALS SCIENCE↗
Recent Advances in Soft Matter Characterization Capabilities Developed at NASA GRC
In 1991, famous French scientist Pierre-Gilles de Genes was awarded Nobel prize for his impactful research in soft matter, more specifically polymers. He is defined as the founding father of soft matter. In his Nobel lecture (https://www.nobelprize.org/uploads/2018/06/gennes-lecture.pdf ) he described soft matter aka complex fluids as materials with two primary features – (a) complexity and (b) flexibility. The sub-categories of soft matter (e.g.- granular materials, polymers, foams, colloids etc.) are defined on the basis of Pierre-Gilles de Gennes’ definition. At NASA GRC, we are pushing the boundaries for fundamental study of soft matter on Lunar Surface. With regard to Lunar surface science, we are focusing on developing capabilities pertaining to granular materials and bio-soft/active matter to facilitate future efforts in ISRU and bio-ISRU capabilities. In order to achieve fundamental goals of soft matter research within the limitations of Lunar environment, the scientific capabilities need to be small, flexible, modular, off the shelf and the focus needs to be more on developing an interdisciplinary capability that leverages the recent growth in AI/ML and Computer Vision to augment our understanding of fundamental science. This strategy would allow us to reduce our resource requirement during launch, installation, and occupied real estate footprint on Lunar surface In this talk, we will go over 3 different capabilities that we have developed in house and in close collaboration – (a) Differential Dynamic Microscopy (DDM), (b) Portable In-situ Chemical Spectroscopy (PICS) and (c) Computer Vision Enabled Observation. At very high level, Differential Dynamic Microscopy (DDM) allows us to study the structure-property-process relation (microrheology) of bio-soft/active matter using optical microscope and improved image analysis capabilities. PICS uses AI/ML-based advanced signal deconvolution and analysis technique that can work with existing portable spectroscopy tools to perform materials analysis (e.g.- granular materials and bio-soft/active matter) inspection on the go. Finally, computer vision enabled analysis allows us to use simple camera images for 3D reconstruction of experimental process and tracking of objects of interest in an experiment. We expect that this detailed process will allow us reach a thorough understanding of soft matter in Lunar environment. The capabilities developed by us will help to validate and establish fundamental understanding in Lunar environment. This will, in turn, allow us to guide future space exploration missions and expand the knowledge base of the scientific and engineering communities.
Suman Sinha Ray↗
Recent Advances in Soft Matter Characterization Capabilities Developed at NASA GRC for Lunar Exploration: Differential Dynamic Microscopy to Spectroscopy to Computer Vision
In 1991, famous French scientist Pierre-Gilles de Genes was awarded Nobel prize for his impactful research in soft matter, more specifically polymers. He is defined as the founding father of soft matter. In his Nobel lecture (https://www.nobelprize.org/uploads/2018/06/gennes-lecture.pdf ) he described soft matter aka complex fluids as materials with two primary features – (a) complexity and (b) flexibility. The sub-categories of soft matter (e.g.- granular materials, polymers, foams, colloids etc.) are defined on the basis of Pierre-Gilles de Gennes’ definition. At NASA GRC, we are pushing the boundaries for fundamental study of soft matter on Lunar Surface. With regard to Lunar surface science, we are focusing on developing capabilities pertaining to granular materials and bio-soft/active matter to facilitate future efforts in ISRU and bio-ISRU capabilities. In order to achieve fundamental goals of soft matter research within the limitations of Lunar environment, the scientific capabilities need to be small, flexible, modular, off the shelf and the focus needs to be more on developing an interdisciplinary capability that leverages the recent growth in AI/ML and Computer Vision to augment our understanding of fundamental science. This strategy would allow us to reduce our resource requirement during launch, installation, and occupied real estate footprint on Lunar surface In this talk, we will go over 3 different capabilities that we have developed in house and in close collaboration – (a) Differential Dynamic Microscopy (DDM), (b) Portable In-situ Chemical Spectroscopy (PICS) and (c) Computer Vision Enabled Observation. At very high level, Differential Dynamic Microscopy (DDM) allows us to study the structure-property-process relation (microrheology) of bio-soft/active matter using optical microscope and improved image analysis capabilities. PICS uses AI/ML-based advanced signal deconvolution and analysis technique that can work with existing portable spectroscopy tools to perform materials analysis (e.g.- granular materials and bio-soft/active matter) inspection on the go. Finally, computer vision enabled analysis allows us to use simple camera images for 3D reconstruction of experimental process and tracking of objects of interest in an experiment. We expect that this detailed process will allow us reach a thorough understanding of soft matter in Lunar environment. The capabilities developed by us will help to validate and establish fundamental understanding in Lunar environment. This will, in turn, allow us to guide future space exploration missions and expand the knowledge base of the scientific and engineering communities.
Suman Sinha Ray↗
Recent Advances in Soft Matter Characterization Capabilities Developed at NASA GRC for Lunar Exploration: Differential Dynamic Microscopy to Spectroscopy to Computer Vision
In 1991, famous French scientist Pierre-Gilles de Genes was awarded Nobel prize for his impactful research in soft matter, more specifically polymers. He is defined as the founding father of soft matter. In his Nobel lecture (https://www.nobelprize.org/uploads/2018/06/gennes-lecture.pdf ) he described soft matter aka complex fluids as materials with two primary features – (a) complexity and (b) flexibility. The sub-categories of soft matter (e.g.- granular materials, polymers, foams, colloids etc.) are defined on the basis of Pierre-Gilles de Gennes’ definition. At NASA GRC, we are pushing the boundaries for fundamental study of soft matter on Lunar Surface. With regard to Lunar surface science, we are focusing on developing capabilities pertaining to granular materials and bio-soft/active matter to facilitate future efforts in ISRU and bio-ISRU capabilities. In order to achieve fundamental goals of soft matter research within the limitations of Lunar environment, the scientific capabilities need to be small, flexible, modular, off the shelf and the focus needs to be more on developing an interdisciplinary capability that leverages the recent growth in AI/ML and Computer Vision to augment our understanding of fundamental science. This strategy would allow us to reduce our resource requirement during launch, installation, and occupied real estate footprint on Lunar surface. In this talk, we will go over 3 different capabilities that we have developed in house and in close collaboration – (a) Differential Dynamic Microscopy (DDM), (b) Portable In-situ Chemical Spectroscopy (PICS) and (c) Computer Vision Enabled Observation. At very high level, Differential Dynamic Microscopy (DDM) allows us to study the structure-property-process relation (microrheology) of bio-soft/active matter using optical microscope and improved image analysis capabilities. PICS uses AI/ML-based advanced signal deconvolution and analysis technique that can work with existing portable spectroscopy tools to perform materials analysis (e.g.- granular materials and bio-soft/active matter) inspection on the go. Finally, computer vision enabled analysis allows us to use simple camera images for 3D reconstruction of experimental process and tracking of objects of interest in an experiment. We expect that this detailed process will allow us reach a thorough understanding of soft matter in Lunar environment. The capabilities developed by us will help to validate and establish fundamental understanding in Lunar environment. This will, in turn, allow us to guide future space exploration missions and expand the knowledge base of the scientific and engineering communities.
Suman Sinha-Ray↗
Recent Advances in Soft Matter Characterization Capabilities Developed at NASA GRC for Lunar Exploration: Differential Dynamic Microscopy to Spectroscopy to Computer Vision
In 1991, famous French scientist Pierre-Gilles de Genes was awarded Nobel prize for his impactful research in soft matter, more specifically polymers. He is defined as the founding father of soft matter. In his Nobel lecture (https://www.nobelprize.org/uploads/2018/06/gennes-lecture.pdf ) he described soft matter aka complex fluids as materials with two primary features – (a) complexity and (b) flexibility. The sub-categories of soft matter (e.g.- granular materials, polymers, foams, colloids etc.) are defined on the basis of Pierre-Gilles de Gennes’ definition. At NASA GRC, we are pushing the boundaries for fundamental study of soft matter on Lunar Surface. With regard to Lunar surface science, we are focusing on developing capabilities pertaining to granular materials and bio-soft/active matter to facilitate future efforts in ISRU and bio-ISRU capabilities. In order to achieve fundamental goals of soft matter research within the limitations of Lunar environment, the scientific capabilities need to be small, flexible, modular, off the shelf and the focus needs to be more on developing an interdisciplinary capability that leverages the recent growth in AI/ML and Computer Vision to augment our understanding of fundamental science. This strategy would allow us to reduce our resource requirement during launch, installation, and occupied real estate footprint on Lunar surface In this talk, we will go over 3 different capabilities that we have developed in house and in close collaboration – (a) Differential Dynamic Microscopy (DDM), (b) Portable In-situ Chemical Spectroscopy (PICS) and (c) Computer Vision Enabled Observation. At very high level, Differential Dynamic Microscopy (DDM) allows us to study the structure-property-process relation (microrheology) of bio-soft/active matter using optical microscope and improved image analysis capabilities. PICS uses AI/ML-based advanced signal deconvolution and analysis technique that can work with existing portable spectroscopy tools to perform materials analysis (e.g.- granular materials and bio-soft/active matter) inspection on the go. Finally, computer vision enabled analysis allows us to use simple camera images for 3D reconstruction of experimental process and tracking of objects of interest in an experiment. We expect that this detailed process will allow us reach a thorough understanding of soft matter in Lunar environment. The capabilities developed by us will help to validate and establish fundamental understanding in Lunar environment. This will, in turn, allow us to guide future space exploration missions and expand the knowledge base of the scientific and engineering communities.
Suman Sinha Ray↗
How does your gyroid grow? A mesoatomic perspective on supramolecular, soft matter network crystals
We propose and describe a framework to understand the structure of supramolecular network crystals formed in soft matter in terms of mesoatomic building blocks, collective groupings of amphiphilic molecules that play a role analogous to atomic or molecular subunits of hard matter crystals. While the concept of mesoatoms is intuitive and widely invoked in crystalline arrangements of spherelike or cylinderlike (micellelike) domains, analogous notions of natural and physically meaningful building blocks of triply periodic network (TPN) crystals, like the double-gyroid or double-diamond structures are obscured by the complex, bicontinuous domain shapes and intercatenated topologies of the double networks. Focusing on the specific example of diblock copolymer melts, we propose generic rules for decomposing TPN crystals into a unique set of mesoatomic building blocks. Based on physically motivated principles, the combination of symmetries and topologies of these structures point to mesoatomic elements associated with the nodal connections, leading to mesoatomic volumes that are nonconvex and bound by smoothly curved faces, unlike the more familiar Voronoi polyhedral shapes associated with spherelike and cylinderlike mesoatoms. We analyze the shapes of these mesoatoms, their internal structure, and importantly, their local packing with neighbor mesoatomic units. Importantly, we hypothesize that mesoatoms are kinetically favored intermediate structures whose local shapes and packing template network crystal assembly on long time scales. We propose and study a minimal energetic model of mesoatom assembly for three different cubic double-network crystals, based on local shape packing, which predicts a detailed picture for kinetics of intercatenation and surface growth. Based on these analyses, we discuss several possible extensions and elaborations of the mesoatomic description of supramolecular soft matter network crystals, most notably the implications of mesoatomic malleability, a feature that distinguishes soft matter from hard matter crystals. We describe experimental observations of malleable mesoatomic units in the precursor sponge phase as well as in ordered cubic networks and suggest possibilities for observing mesoatoms in primordial, precrystalline states.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Chapter 4: Packings, simulation, and big data--artificial intelligence emulation of soft matter
At the suggestion of NASA’s Physical Science Research Program in the Space Life and Physical Science Research and Application Division, Paul Chaikin, Noel Clark, and Sidney Nagel organized a focus session and workshop for the 2020 American Physical Society (APS) March meeting under the auspices of the Division of Soft Matter. Three overarching themes emerged from the workshop and are presented with additional details: • Machines made out of machines • Scalable self-sustaining ecosystems • Active materials and metamaterials This report lays out only some of the potential directions for soft matter dynamics over the next two decades. It also lays out the role that gravity plays in the organization of the basic building blocks of matter. Not only will research on soft matter have tremendous application towards understanding its behavior in our terrestrial environment, but also potentially in other NASA programs such as planetary science, exploration, robotics, etc. Attached is a White Paper for the Decadal Survey that consists of an extended Title along with the previous Introduction and Chapter 2.4 from NASA/CP-20205010493.
Soft matter↗
A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces
The structural features that protrude above or below a soft matter interface are well-known to be related to interfacially mediated chemical reactivity and transport processes. It is a challenge to develop a robust algorithm for identifying these organized surface structures, as the morphology can be highly varied and they may exist on top of an interface containing significant interfacial roughness. A new algorithm that employs concepts from geometric measure theory, algebraic topology, and optimization is developed to identify candidate structures at a soft matter surface, and then, using a probabilistic approach, to rank their likelihood of being a complex structural feature. The algorithm is tested for a surfactant laden water/oil interface, where it is robust to identifying protrusions responsible for water transport against a set identified by visual inspection. To our knowledge, this is the first example of applying geometric measure theory to analyze the properties of a chemical/materials science system.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Chapter 5: Mechanical metamaterials and topological soft matter: allostery and auxetics--distributed energetics and mutation upon deployment
At the suggestion of NASA’s Physical Science Research Program in the Space Life and Physical Science Research and Application Division, Paul Chaikin, Noel Clark, and Sidney Nagel organized a focus session and workshop for the 2020 American Physical Society (APS) March meeting under the auspices of the Division of Soft Matter. Three overarching themes emerged from the workshop and are presented with additional details: • Machines made out of machines • Scalable self-sustaining ecosystems • Active materials and metamaterials This report lays out only some of the potential directions for soft matter dynamics over the next two decades. It also lays out the role that gravity plays in the organization of the basic building blocks of matter. Not only will research on soft matter have tremendous application towards understanding its behavior in our terrestrial environment, but also potentially in other NASA programs such as planetary science, exploration, robotics, etc. Attached is a White Paper for the Decadal Survey that consists of an extended Title along with the previous Introduction and Chapter 2.5 from NASA/CP-20205010493.
Soft matter↗
Chapter 6: Soft matter, bioscience, and biotechnology--evolution and the marginal stability of life
At the suggestion of NASA’s Physical Science Research Program in the Space Life and Physical Science Research and Application Division, Paul Chaikin, Noel Clark, and Sidney Nagel organized a focus session and workshop for the 2020 American Physical Society (APS) March meeting under the auspices of the Division of Soft Matter. Three overarching themes emerged from the workshop and are presented with additional details: • Machines made out of machines • Scalable self-sustaining ecosystems • Active materials and metamaterials This report lays out only some of the potential directions for soft matter dynamics over the next two decades. It also lays out the role that gravity plays in the organization of the basic building blocks of matter. Not only will research on soft matter have tremendous application towards understanding its behavior in our terrestrial environment, but also potentially in other NASA programs such as planetary science, exploration, robotics, etc. Attached is a White Paper for the Decadal Survey that consists of an extended Title along with the previous Introduction and Chapter 2.6 from NASA/CP-20205010493.
Soft matter↗
Transport coefficient approach for characterizing nonequilibrium dynamics in soft matter
Nonequilibrium states in soft condensed matter require a systematic approach to characterize and model materials, enhancing predictability and applications. Among the tools, X-ray photon correlation spectroscopy (XPCS) provides exceptional temporal and spatial resolution to extract dynamic insight into the properties of the material. However, existing models might overlook intricate details. We introduce an approach for extracting the transport coefficient, denoted as $J(t)$, from the XPCS studies. This coefficient is a fundamental parameter in nonequilibrium statistical mechanics and is crucial for characterizing transport processes within a system. Our method unifies the Green–Kubo formulas associated with various transport coefficients, including gradient flows, particle–particle interactions, friction matrices, and continuous noise. We achieve this by integrating the collective influence of random and systematic forces acting on the particles within the framework of a Markov chain. We initially validated this method using molecular dynamics simulations of a system subjected to changes in temperatures over time. Subsequently, we conducted further verification using experimental systems reported in the literature and known for their complex nonequilibrium characteristics. The results, including the derived $J(t)$ and other relevant physical parameters, align with the previous observations and reveal detailed dynamical information in nonequilibrium states. This approach represents an advancement in XPCS analysis, addressing the growing demand to extract intricate nonequilibrium dynamics. Further, the methods presented are agnostic to the nature of the material system and can be potentially expanded to hard condensed matter systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Grand Challenges in Soft Matter Science: Prospects for Microgravity Research
At the suggestion of NASA’s Physical Science Research Program in the Space Life and Physical Science Research and Application Division, Paul Chaikin, Noel Clark, and Sidney Nagel organized a focus session and workshop for the 2020 American Physical Society (APS) March meeting under the auspices of the Division of Soft Matter. Three overarching themes emerged from the workshop and are presented with additional details: •Machines made out of machines •Scalable self-sustaining ecosystems •Active materials and metamaterials This report lays out only some of the potential directions for soft matter dynamics over the next two decades. It also lays out the role that gravity plays in the organization of the basic building blocks of matter. Not only will research on soft matter have tremendous application towards understanding its behavior in our terrestrial environment, but also potentially in other NASA programs such as planetary science, exploration, robotics, etc.
Microgravity↗
VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).
97 MATHEMATICS AND COMPUTING↗
Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering
A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Here, using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Linear Reciprocating Tribometer for In Situ Neutron Reflectometry of Soft Matter
Neutron reflectometry is a technique for measuring structure near planar interfaces that has been previously used to non-destructively characterize the polymer density of hydrated, dilute, and soft materials. Previous investigations have conducted neutron reflectometry measurements of liquids, gels, emulsion, and polymer solutions at rest, in compression, and subject to shear stress. However, correlating structure with tribological properties of soft materials presents significant experimental challenges for prior instruments due to wall slip, sample thickness, and structural heterogeneity (e.g., depth-wise gradients). A linear reciprocating tribometer offers several advantages for in situ neutron reflectometry studies, including uniform velocity profiles, constant shear stress over large regions of interest, and independent control of normal force and sliding velocity during measurements. This work outlines basic considerations for the design of a custom linear reciprocating tribometer that operates in a neutron beamline and includes commissioning measurements. The tribometer is designed to compress soft and hydrated materials against linearly reciprocating silicon disks. The three key design considerations for this tribometer are (1) safety, (2) neutron transmission, and (3) sample positioning. This instrument design will enable in situ studies of soft matter and illuminate the role of interfacial structure on tribological phenomena.
42 ENGINEERING↗
Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials
Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.
36 MATERIALS SCIENCE↗