Structure-property Relationships Research Articles

Transmission Electron Microscopic and X-ray Diffraction Based Study of Crystallographic Bibliography Demonstrated on Silver, Copper and Titanium Nanocrystals: State of the Art Statical Review

This statistical review compares the crystallographic structures of functional nanocrystals composed of silver (Ag), copper (Cu) and titanium (Ti) using transmission electron microscopy (TEM) and X-ray diffraction (XRD) analyses. TEM provides high-resolution imaging to directly visualize individual nanoparticles' size, internal shape and crystallinity. Statistical analysis quantifies variations in lattice parameters, crystal structure, size distributions, phase compositions, lattice strains, preferred orientation and lattice volume of these three crystalline nanomaterials. The review highlights the complementary roles of TEM and XRD in comprehensive Ag, Cu and Ti nanocrystalline materials characterization. The crystallographic functional parameters of Ag were 2θ= 38.1° (111), 44.3° (200) and 64.4° (220); for Cu crystal 43.3° (111), 50.4° (200), 74.1° (220), 89.9° (311) and 95.1° (222) and 35.1° (100), 38.4° (002), 40.2° (101), 53.0° (102), 63.0° (103), 70.7° (110), 76.2° (112), 82.3° (201) demonstrated for Ti nanocrystals. The crystallographic predominant plane or Miller indices were also revealed by selected area electron diffraction (SAED) on TEM. The FCC structure of Ag and Cu is shown in larger lattice volumes compared to the HCP structure of Ti and prefer oriented. The degree of crystallinity of Ti, Cu and Ag nanocrystalline materials was observed at 90.0%, 98.0% and 100.0% respectively. This quantitative comparison provides valuable insights into the structural property relationships in these nanocrystals, enabling rational design strategies for optimizing their performance in various functional applications.

Heterocycle- and Amine-Free Electrochromic and Electrofluorochromic Molecules for Energy-Saving See-Through Smart Windows and Displays.

Electrochromic (EC) smart windows are an elegant alternative to dusty curtains, blinds, and traditional dimming devices. The EC energy storage smart windows and displays received remarkable attention in the optoelectronic industry as they hold promise for high energy efficiency, low power consumption, reversibility, and swift response to stimuli. However, achieving these properties remains challenging. Moreover, most EC molecules do not exhibit electrofluorochromism, which is highly essential for smart displays because its EC property can modulate the solar heat entering the building, and its electrofluorochromic (EFC) aspects can create lighting during the night. In this work, a structure-property relationship is utilized to develop new electrochromes that can store the injected charge, and these molecules indeed exhibit electrofluorochromism. The compounds are synthesized from tetrabenzofluorene with two aromatic acceptor units, and avoids the use of widely studied heterocycles and amine derivatives. The electrochromes switches from yellow to dark hue in solution, solid, and gel state. The compounds display exceptional electrochemical stability and reversibility in 1000 cycles and capacity retention of 93-100 % in 300 charging-discharging cycles. The proof-of-concept device fabrication of the self-dimming EC smart window presented here demonstrates that it can furnish visual comfort, modulate transmitted light and glare, and reduce energy usage.

Interfacial compatible PolyMOF membranes as ratiometric fluorescence temperature sensors

Cryogenic temperature sensors play significant roles in manufacturing, metallurgy, and aerospace. Metal-organic frameworks (MOFs) as emerging crystal materials exhibited inherent advantages as fluorescence temperature sensors and researchers have shifted their focus toward incorporating MOFs materials into mixed matrix membranes (MMMs) for broader practical applications. However, the poor interfacial compatibility between MOFs particles and the polymer matrix would cause aggregation-induced fluorescence quenching and reduced energy transfer efficiency, thereby compromising temperature sensing performances. Herein, we adopt a post-synthetic copolymerization strategy to realize an interfacial-compatible membranous ratiometric luminescent thermometer based on the emissions of ligands and lanthanide ions. Benefiting from the controllable covalent cross-linking structures, the designed polyMOF membrane exhibited excellent interfacial compatibility and avoided MOFs irregular morphology agglomeration and phase separation, which contributed to outstanding fluorescence temperature sensing performance with excellent sensitivity ranging from 0.300 to 0.745 %·K−1 within the temperature range of 80–300 K, superior to recent reported MOFs-based thermometers. This research presents a promising approach for the design and fabrication of interfacial compatible MOFs-based membranes with excellent fluorescence temperature sensing properties, advancing the understanding of structure-property relationships and accelerating the practical applications.

Designing simple non-fused terthiophene-based electron acceptors for efficient organic solar cells

Low-cost photovoltaic materials are essential for realizing large-scale commercial applications of organic solar cells (OSCs). However, highly efficient OSCs based on low-cost photovoltaic materials are scarce due to a deficiency in understanding the structure-property relationship. Herein, we investigated two low-cost terthiophene-based electron acceptors, namely, 3TC8 and 3TEH, with 3,4-bis(octan-3-yloxy)thiophene, differing only in the alkylated thiophene-bridges. Both acceptors exhibit low optical gaps (∼1.43 eV) and possess deep highest occupied molecular orbital (HOMO) levels (∼−5.8 eV). Notably, the single-crystal structure of 3TEH demonstrates highly planar conjugated backbone and strong π-π stacking between intermolecular terminal groups, attributed to the presence of the bulky alkylated noncovalently conformational locks. Upon utilizing both acceptors to fabricate OSCs, the 3TC8-based device exhibited a power conversion efficiency (PCE) of 11.1%, while the 3TEH-based OSC demonstrated an excellent PCE of 14.4%. This PCE is the highest among OSCs based on terthiophene-containing electron acceptors. These results offer a new strategy for designing low-cost electron acceptors for highly efficient OSCs.

Theoretical Insights into the Structural and Optical Properties of D-π-A-based Cyanostilbene Systems of α and β Variants.

The π-conjugated organic molecules containing cyanostilbene motifs have been extensively investigated due to their great potential applications in several optoelectronic and biological fields. Developing efficient molecules in this respect requires strategic structural engineering and a deep understanding of the structure-property relationship at the molecular level. In this context, understanding the impact of positional isomerism in cyanostilbene systems is a fundamental aspect of designing desired materials with improved photophysical properties. Herein, we designed ten donor-π-acceptor (D-π-A) type cyanostilbene derivatives (P1 - P10) with different π linkers and compared their structural and optoelectronic properties arising from the positional variations of the -CN group (α and β- variations) through the utilization of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The topological analyses of the electron density are used to explain the relatively high stability of α isomer compared to that of β. Frontier molecular orbital analysis reveals that 17 molecules tend to show a reduced highest occupied molecular orbital-lowest unoccupied molecular orbital gap, and most of them showed a greater nonlinear optical (NLO) character compared to the parent molecule. TDDFT calculations indicate that β isomers show higher absorption maxima compared to their α counterparts. Among all the scrutinized molecules, the absorption maximum extended up to 602 nm for P9 and it possesses the highest first-order hyperpolarizability. This study sheds light on positional isomers and their reactivity, absorption spectra, and NLO properties of D-π-A type architecture that can be suitably tuned by appropriating the π-bridge for practical applications.

Microbubble-encapsulated Cobalt Nitrato Complexes for Ultrasound-triggerable Nitric Oxide Delivery.

Cobalt complexes exhibit versatile reactivity with nitric oxide (NO), enabling their utilization in applications ranging from homogeneous catalysis to NO-based modulation of biological processes. However, the coordination geometry around the cobalt center is complex, the therapeutic window of NO is narrow, and controlled NO delivery is difficult. To better understand the complexation of cobalt with NO, we prepared four cobalt nitrato complexes and present a structure-property relationship for ultrasound-triggerable NO release. We hypothesized that modulation of the coordination geometry by ligand-modification would improve responsiveness to mechanical stimuli, like ultrasound. To enable eventual therapeutic testing, we here first demonstrate the in vitro tolerability of [Co(ethylenediamine)2(NO)(NO3)](NO3) in A431 epidermoid carcinoma cells and J774A.1 murine macrophages,and we subsequently show successful encapsulation of the complex in poly(butyl cyanoacrylate) microbubbles. These hybrid Co-NO-containing microbubbles may in the future aid in ultrasound imaging-guided treatment of NO-responsive vascular pathologies.

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.

A quantum chemistry (QC)/molecular dynamics (MD) scheme is developed to calculate electronic properties of semiconducting polymers in three steps: (i) constructing the polymer force field through a unified workflow, (ii) equilibrating polymer models, and (iii) calculating electronic structure properties (e.g., density of states and localization length) from the equilibrated models by QC approaches. Notably, as the second step of this scheme is generally the most time-consuming one, we introduce an alternative method to compute thermally averaged electronic properties in bulk, based on the simulation of a polymer chain in the solution of its repeat units, which is shown to reproduce the microstructure of polymer chains and their electrostatic effect (successfully tested for five benchmark polymers) 10 times faster than state-of-the-art methods. In fact, this scheme offers a consistent and speedy way of estimating electronic properties of polymers from their chemical drawings, thus ensuring the availability of a homogeneous set of simulations to derive structure-property relationships and material design principles. As an example, we show how the electrostatic effect of the polymer chain environment can disturb the localized electronic states at the band tails and how this effect is more significant in the case of diketopyrrolopyrrole polymers as compared to indacenodithiophene and dithiopheneindenofluorene ones.

Advanced microstructural characterization in high-strength steels via machine learning-enhanced high-speed nanoindentation and EBSD mapping

This research investigates the nanoscopic features of Advanced High-Strength Steels (AHSS) through a bottom-up approach employing high-speed nanoindentation mapping (HSNM) to elucidate structure-property relationships. The influence of grain boundaries on nanomechanical properties was documented, highlighting the challenge of SEM-EBSD analysis in differentiating phases with identical crystal structures (BCC, FCC, etc.). Integrating SEM-EBSD with HSNM in the same region of interest is essential for detailed insights into phase/microstructure distribution and accurate grain boundary identification. A modular four-step analysis protocol, designed and validated on ferritic-bainitic TRIP steels (TBF), leverages machine learning-enhanced HSNM for significant advancements in AHSS design. The initial phase involves the application of the expectation-maximization algorithm for probability distribution fitting of HSNM data, deriving primary mechanical phase statistics. This exclusively facilitates the correlation of elastic modulus and hardness for each phase/microstructure using nanoindentation data. Further refinement of phase/microstructure to mechanical property correlations was achieved through a supervised machine learning approach, ensuring precise association between EBSD and nanoindentation data. This includes detailed image analysis and clustering of nanoindentation data, enhancing the precision in phase recognition. This methodology addresses the critical challenges in developing 3rd Generation AHSS, aiming to fill the gap in accurately identifying and quantifying phases such as martensite, austenite, bainite, and ferrite, thereby reducing classification and measurement uncertainties. The approach contributes to the fundamental understanding of AHSS microstructures and provides a scalable framework for the comprehensive characterization of structural materials.

Influence of chain length of amido betaines and amine degree of diamines on the binary supramolecular assembly and viscosity dynamics of amido betaine/diamine coacervates

Recently, there has been growing interest in the hierarchical assemblies of zwitterionic betaine amphiphiles across various fields due to their utility as stimuli-responsive materials. Herein, we systematically investigate the binary supramolecular assembly of zwitterionic amido betaines and diamines to determine how alkyl chain length of amido betaines (CnDAB) and amine degree of diamines influence their relaxation dynamics of the resultant coacervates. To this end, we synthesized five CnDAB molecules with systematically varying carbon chain lengths (n = 12, 14, 16, 18, and 20) and conjugated them with three different diamines (ethylenediamine, EDA; n,n'-dimethylethylenediamine, DMEDA; and n,n,n',n'-tetramethylethylenediamine,TMEDA). We employed rheology to compare the bulk properties and relaxation dynamics of these assemblies as well as to gain insight into their responsiveness to pH stimulus. All betaine/diamine co-assemblies for all pH values showed shear-thinning behavior while the onset of shear thinning behavior showed some variation for the shear rate inducing such an onset. By changing molecular architecture of co-assembling pairs, zero-shear viscosity values varied from ∼10−1 Pa s to ∼103 Pa s at a concentration of 100 mM CnDAB and 50 mM diamine in water. Four-order-of-magnitude difference in viscosity with small changes in molecular architecture and pH indicates that precise tuning of the rheological properties is possible simply by controlling the self-assembly tendencies and nano-to-micro scale aggregation morphologies through bi-molecular design. Out of 15 different combinations of betaine and diamine pairs studied, the primary amine EDA conjugated with C18DAB resulted in the highest degree of pH-controlled viscosity changes (i.e., highest pH-responsivity). Below 16-carbon alkyl chains on the betaines, pH responsiveness mostly disappeared. Overall, this systematic study brings new insights into the molecular structure-property relationships of amido betaine/diamine systems, which are widely used in diverse sets of applications and fields.

Cobalt-Based Nanoscale Material: An Emerging Electrocatalyst for Hydrogen Production.

Modern civilization has been highly suffering from energy crisis and environmental pollutions. These two burning issues are directly and indirectly created from fossil fuel consumption and uncontrolled industrialization. The above critical issue can be solved through the proper utilization of green energy sources where no greenhouse gases will be generated upon burning of such materials. Hydrogen is the most eligible candidate for this purpose. Among various methods of hydrogen generation, electrocatalytic process is one of the most efficient methods because of easy handling and high efficiency. In these aspects Co-based nanomaterials are considered to be extremely significant as they can be utilized as efficient, recyclable and ideal catalytic system. In this article a series of Co-based nano-electrocatalysts has been discussed with proper structure-property relationship and their medium dependency. Therefore, such type of stimulating summary on recently reported electrocatalysts and their activity may be helpful for scientists of the corresponding field as well as for broader research communities. This can be inspiration for materials researchers to fabricate active catalysts for the production of hydrogen gas in room temperature.

(Thermo)mechanical and chemical characteristics of photochemically crosslinked acrylates from bio‐ and fossil‐based origin

AbstractThe acrylates with oligomers and monomers from (partially) bio‐based feedstock become available at (semi‐)industrial scale, which can be processed through photochemical crosslinking for applications in coatings, additive manufacturing, electronics, or inks. Although fossil‐ and bio‐based acrylates may have a similar chemical composition, it requires good understanding of processing and structure–property relationships as minor changes in microstructure may strongly alter the performance. A comparative study on mechanical properties and chemical structure of bio‐ and fossil‐based acrylates with different functionalities and backbone structures reveals higher ductility of bio‐based acrylates, in relation with a more complex organization of the intrinsic molecular structure. The latter is confirmed by mechanical testing and visco‐elastic characteristics (dynamic mechanical analysis) yielding lower stiffness and higher dampening of bio‐based acrylates, in parallel with a lower glass transition temperature (differential scanning calorimetry). The complex molecular arrangements include a nanoscale morphology with ordered structure (X‐ray diffraction), conformational changes (infrared spectroscopy), and a residual high‐molecular weight fraction (size exclusion chromatography). The visco‐elastic calculations indicate only 4% to 5% lower crosslinking density and around 10% higher mean molar mass of the polymer chains segments between chemical crosslinks and trapped chain entanglements, which explain the unique structure and performance of bio‐based acrylates.

Expediting structure–property analyses using variational autoencoders with regression

We present a machine learning approach that expedites structure–property analysis in materials, bypassing traditional feature extraction and exploratory data analysis techniques. This objective is accomplished by employing a variational autoencoder (VAE) structure that is modified to include a regressor network for property prediction (VAE-Regression). This modification allows for direct linkage of imaged features and quantitative part properties within the VAE latent space. We first demonstrate our approach using 2D optical micrographs and corresponding four-point bend fatigue life data from laser beam powder bed fusion additively manufactured Ti-6Al-4V coupons. The VAE-Regression model extracts spatial features, predicts fatigue life, and identifies features of porosity defect governing fatigue behavior such as pore clusters, pores near sample edges, and jagged pore morphologies. These features corroborate fatigue literature on physics-based modeling and experimentation. We then demonstrate the versatility of our methodology using binder jet additively manufactured WC-Co coupons, where porosity and microstructural discontinuities are known to lower the three-point bend transverse rupture strength, but the interaction between the WC and Co are yet to be completely understood. We attempted to understand these interactions using our VAE-Regression architecture. Within our dataset, we show that coarser WC grains surrounded by larger Co pools indicate lower strength, while finer WC grains with smaller Co pools indicate higher strength. This machine learning approach using image-based data will likely prove to be critical in understanding and identifying structure–property relationships in new materials and manufacturing processes.

Analyzing polycyclic aromatic hydrocarbons using topological indices and QSPR analysis to reveal molecular complexity

Polycyclic aromatic hydrocarbons (PAHs) have distinctive chemical structures and are well known for their wide range of uses and environmental relevance. This work explores the impact of these structural characteristics on eccentricity-based topological indices offering information about the arrangement of atoms within the molecules. This study uses quantitative structure-property relationship (QSPR) analysis to construct prediction models for understanding and forecasting specific PAHs including Dibenzo[e,l]Pyrene, Heptacence, Heptaphene, Naphthacene, Naphthalene, Naphto[1,2a]pyrene, Naphtho[2,3a]pyrene, perylene, Perylene, Picene, Phenanthrene, Pyrene, Tetraphene, Tribenzo[b,n,pqr]perylene, Tribenzo[a,fg,op]tetracene and Triphenylene. Furthermore, regression analysis applies to clarify the quantitative correlations between the factors under study and improves the interpretability of the data produced. The combined use of these diverse approaches advances a thorough comprehension of the mutual influence of chemical structure, topological indices and predictive modeling about PAHs.

Ceramic-Based Dielectric Materials for Energy Storage Capacitor Applications.

Materials offering high energy density are currently desired to meet the increasing demand for energy storage applications, such as pulsed power devices, electric vehicles, high-frequency inverters, and so on. Particularly, ceramic-based dielectric materials have received significant attention for energy storage capacitor applications due to their outstanding properties of high power density, fast charge-discharge capabilities, and excellent temperature stability relative to batteries, electrochemical capacitors, and dielectric polymers. In this paper, we present fundamental concepts for energy storage in dielectrics, key parameters, and influence factors to enhance the energy storage performance, and we also summarize the recent progress of dielectrics, such as bulk ceramics (linear dielectrics, ferroelectrics, relaxor ferroelectrics, and anti-ferroelectrics), ceramic films, and multilayer ceramic capacitors. In addition, various strategies, such as chemical modification, grain refinement/microstructure, defect engineering, phase, local structure, domain evolution, layer thickness, stability, and electrical homogeneity, are focused on the structure-property relationship on the multiscale, which has been thoroughly addressed. Moreover, this review addresses the challenges and opportunities for future dielectric materials in energy storage capacitor applications. Overall, this review provides readers with a deeper understanding of the chemical composition, physical properties, and energy storage performance in this field of energy storage ceramic materials.

Tailoring the Structure-Property Relationship of Ring-Opened Metathesis Copolymers for CO2-Selective Membranes.

In this work, we explore the use of ring-opening metathesis polymerization (ROMP) facilitated by a second-generation Grubbs catalyst (G2) for the development of advanced polymer membranes aimed at CO2 separation. By employing a novel copolymer blend incorporating 4,4'-oxidianiline (ODA), 1,6-hexanediamine (HDA), 1-adamantylamine (AA), and 3,6,9-trioxaundecylamine (TA), along with a CO2-selective poly(ethylene glycol)/poly(propylene glycol) copolymer (Jeffamine2003) and polydimethylsiloxane (PDMS) units, we have synthesized membranes under ambient conditions with exceptional CO2 separation capabilities. The strategic inclusion of PDMS, up to a 20% composition within the PEG/PPG matrix, has resulted in copolymer membranes that not only surpass the 2008 upper limit for CO2/N2 separation but also meet the commercial targets for CO2/H2 separation. Comprehensive analysis reveals that these membranes adhere to the mixing rule and exhibit percolation behavior across the entire range of compositions (0-100%), maintaining robust antiplasticization performance even under pressures up to 20 atm. Our findings underscore the potential of ROMP in creating precisely engineered membranes for efficient CO2 separation, paving the way for their application in large-scale environmental and industrial processes.

Elucidating Structural Disorder in Ultra-Thin Bi-Rich Bismuth Oxyhalide Photocatalysts.

Advancing the field of photocatalysis requires the elucidation of structural properties that underpin the photocatalytic properties of promising materials. The focus of the present study is layered, Bi-rich bismuth oxyhalides, which are widely studied for photocatalytic applications yet poorly structurally understood, due to high levels of disorder, nano-sized domains, and the large number of structurally similar compounds. By connecting insights from multiple scattering techniques, utilizing electron-, X-ray- and neutron probes, the crystal phase of the synthesized materials is allocated as layered Bi24O31X10 (X = Cl, Br), albeit with significant deviation from the reported 3Dcrystalline model. The materials comprise anisotropic platelet-shaped crystalline domains, exhibiting significant in-plane ordering in two dimensionsbut disorder and an ultra-thin morphology in the layer stacking direction. Increased synthesis pH tailored larger, more ordered crystalline domains, leading to longer excited state lifetimes determined via femtosecond transient absorption spectroscopy (fs-TAS). Although this likely contributes to improved photocatalytic properties, assessed via the photooxidation of benzylamine, increasing the overall surface area facilitated the most significant improvement in photocatalytic performance. This study, therefore, enabled both phase allocation and a nuanced discussion of the structure-property relationship for complicated, ultra-thin photocatalysts.

A Review of the Structure–Property Relationship of Nickel Phosphides in Hydrogen Production

Hydrogen, one of the most promising forms of new energy sources, due to its high energy density, low emissions, and potential to decarbonize various sectors, has attracted significant research attention. It is known that electrocatalytic hydrogen production is one of the most widely investigated research directions due to its high efficiency in the conversion of electricity to H2 gas. However, given the limited reserves and high cost of precious metals, the search for non-precious metal-based catalysts has been widely explored, for example, transition metal phosphides, oxides, and sulfides. Despite this interest, a detailed survey unveils that the surface and internal structures of the alternative catalysts, including their surface reconstruction, composition, and electronic structure, are poorly studied. As a result, a disconnection in the structure–property relationship severely hinders the rational design of efficient and reliable non-precious metal-based catalysts. In this review, by focusing on Ni5P4, a bifunctional catalyst for water splitting, we systematically summarize the material motifs pertaining to the different synthetic methods, surface characteristics, and hydrolysis properties. It is believed that a cascaded correlation may provide insights toward understanding the fundamental catalytic mechanism and design of robust alternative catalysts for hydrogen production.

Monofilaments of isosorbide-based tetrapolyesters with enhanced (bio)degradability prepared by a solid-state drawing process: Synthesis and struture-property relations

To enhance the degradation rate of poly (butylene adipate-co-terephthalate) (PBAT) in the natural environment and to investigate the effect of modified monomers on the molding and structure of copolyester fibers, a series of isosorbide modified PBAT (PBIAT) tetrapolyesters were synthesized and monofilaments were prepared by solid-state drawing in this work. The experimental results revealed that the introduction of isosorbide formed a partial block structure in the molecular chain, and that a significant improvement in the properties of heat resistance and degradability of the copolyester was observed with the introduction of isosorbide. In the research of fiber forming and structure-property relationship by isosorbide, it was found that although the monofilament orientation process was affected by the V-shape structure of isosorbide, the change of the crystal structure under stress was similar to that of polybutylene terephthalate (PBT). The PBIAT monofilaments showed a decrease in the strength at break affected by the introduction of isosorbide but they still met the requirements for textile applications.

A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory.

Understanding structure-property relationships in atomically precise metal nanoclusters is vital in finding selective and tunable catalysts. In this study, density functional theory (DFT) was used to benchmark seven exchange correlation functionals at different basis sets for 17 atomically precise nanoclusters against experimentally determined geometries, band gaps, and optical gaps. The set contains both monometallic and bimetallic clusters that possess at least two types of 3d transition metals (specifically, Cu, Ni, Fe, or Co). The benchmark highlights that PBE0 is a good functional to use regardless of the basis set, and Minnesota functionals do well with respect to specific metals. Further, while long-range corrected functionals overestimate band and optical gaps, they model absorption features better than the other considered functionals. The study additionally looks at the photoinduced hydrogen evolution reaction (HER) and the CO2 reduction mechanism on nanoclusters reported from the literature.

Numerical simulation on cellular structure and mechanical properties of tungsten particles/polymethyl methacrylate microcellular composites

AbstractMicrocellular composites combine the advantages of composite material and microcellular material. Introducing the inclusion phase into the polymer matrix can optimize the cellular structure and improve the mechanical properties of microcellular materials. This paper focuses on rigid W particles reinforced PMMA microcellular materials, combining compression experiments and meso FE simulations to investigate the structure–property relationship of cellular structure and compressive properties for W/PMMA microcellular composites. The results indicate that W particles promote heterogeneous nucleation, reducing the cell size to 3 μm, and reinforce the PMMA matrix. W particles (10 → 60 wt%) are linearly and exponentially related to compressive modulus and compressive strength of W/PMMA microcellular composites, increased by 49.3% and 19.8%. Void porosity (71% → 48%) is quadratic related to compressive properties of W/PMMA microcellular composites, increased by 109%. Cell sizes (5 → 1 μm, especially smaller than the W particle sizes) are exponentially related to compressive properties of W/PMMA microcellular composites, increased by 38.5%. This work provides theoretical support for the regulation of cellular structure and optimization of mechanical properties of microcellular materials.