Cohesive Interactions Research Articles

Contrasting behavior of urea in strengthening and weakening confinement effects on polymer collapse.

Biomolecules inhabit a crowded living cell that is packed with high concentrations of cosolutes and macromolecules that result in restricted, confined volumes for biomolecular dynamics. To understand the impact of crowding on the biomolecular structure, the combined effects of the cosolutes (such as urea) and confinement need to be accounted for. This study involves examining these effects on the collapse equilibria of three model 32-mer polymers, which are simplified models of hydrophobic, charge-neutral, and uncharged hydrophilic polymers, using molecular dynamics simulations. The introduction of confinement promotes the collapse of all three polymers. Interestingly, addition of urea weakens the collapse of the confined hydrophobic polymer, leading to non-additive effects, whereas for the hydrophilic polymers, urea enhances the confinement effects by enhancing polymer collapse (or decreasing the polymer unfolding), thereby exhibiting an additive effect. The unfavorable dehydration energy opposes collapse in the confined hydrophobic and charge-neutral polymers under the influence of urea. However, the collapse is driven mainly by the favorable change in polymer-solvent entropy. The confined hydrophilic polymer, which tends to unfold in bulk water, is seen to have reduced unfolding in the presence of urea due to the stabilizing of the collapsed state by urea via cohesive bridging interactions. Therefore, there is a complex balance of competing factors, such as polymer chemistry and polymer-water and polymer-cosolute interactions, beyond volume exclusion effects, which determine the collapse equilibria under confinement. The results have implications to understand the altering of the free energy landscape of proteins in the confined living cell environment.

A Conserved Tryptophan (Trp10) at the Hydrophobic Core Modulates the Stability and Inhibitory Activity of Potato I Type Inhibitors.

Different inhibitor families have their own conserved three-dimensional structures, but how these structures determine whether a protein can become an inhibitor is still unknown. The buckwheat trypsin inhibitor (BTI) pertains to the Potato I type inhibitor family, which is a simple and essential bio-molecule that serves as a model for the investigation of protease-inhibitor interaction. To: study the effects of mutations at Trp10 and Ile25 in the hydrophobic cavity(scaffold) of rBTI on its inhibitory activity and stability. A site-directed mutagenesis and molecular modeling were performed using the sequence of BTI. The hydrogen bonds formed by all amino acids and conformational differences of Trp53 were analyzed in the tertiary structures of rBTI and mutants. Mutant rBTI-W10A almost completely lost its inhibitory activity (retaining 10%), while rBTI-I25A retained about 50% of its inhibitory activity. Both rBTI-W10A and rBTI-I25A could be degraded by trypsin. The hydrogen bond analysis results showed that mutating Trp10 or Ile25 weakened the specific cohesion interactions in the hydrophobic core of rBTI, disrupting the tight hydrogen bond network in the cavity. This further led to difficulty in maintaining the binding loop conformation, ultimately causing the Trp53 to undergo conformational changes. It was also difficult for residues in the mutants to form hydrogen bonds with amino acids in bovine trypsin; thus, the mutants could not stably bind to trypsin. Our findings suggest that the hydrophobic core is also an important factor in the maintenance of inhibitory activity and stability of rBTI.

Hollow Cobalt Selenide-Carbon polyhedron sandwiched between reduced graphene oxide nanosheets: A superior anode material for lithium-ion batteries

In this work, a double carbon-confined sandwich-like CoSe/NCP/rGO composite was fabricated using an self-assembled method combined with a selenization treatment. In the composite, cobalt selenide (CoSe) nanoparticles were embedded in N‑doped hollow carbon polyhedrons (NCP) and sandwiched between reduced graphene oxide (rGO) nanosheets. The kinetics of electron/ion transport along with the structural stability of the composite were significantly enhanced by the layer-by-layer sandwiched hollow structure and the strong cohesive interface interaction between various components. The CoSe/NCP/rGO, when serving as LIB’s anode material, exhibited excellent performance. It demonstrated a high specific capacity with the value of 843 mAh/g at 1 A/g, superior high-rate capability with capacity remaining at 309 mAh/g at 10 A/g, long-term cycling stability with no noticeable capability fading over 1000 loops. More importantly, these results were achieved without additional conductive agents.

Discrete element method model calibration and validation for the spreading step of the powder bed fusion process to predict the quality of the layer surface

A Discrete Element Method model, including interparticle cohesive forces, was calibrated and validated to develop a tool to predict the powder layer’s quality in the powder bed fusion process. An elastic contact model was used to describe cohesive interparticle interactions. The surface energy of the model particles was estimated by assuming that the pull-off force should provide the strength of the material evaluated at low consolidation with shear test experiments. The particle rolling friction was calibrated considering the bulk density of the layer produced by the spreading tool. The model was validated with the experiments by comparing the wavelet power spectra obtained with the simulations with those of the experimental layers illuminated by grazing light. The calibration proposed in this study demonstrated superior performance compared to our previous methods, which relied on measuring the angle of repose and unconfined yield strength.

Role of gravity magnitude on flowability and powder spreading in the powder bed fusion additive manufacturing process: Towards additive manufacturing in space

Understanding powder spreading under low gravity conditions is essential for optimizing final products using additive manufacturing in space. In this study, we investigated the role of gravity on flowability and spreading mechanisms through combined experimental and discrete element method (DEM) studies. Three powders with different theoretical densities were used to reenact low compressive conditions resembling those in a low-gravity environment. The influence of low compressive conditions on flowability and spreading behavior was examined using the Hall flowmeter, rotating drum, and spreading experiments. In the experimental result, the static flowability was primarily affected by the presence of elongated particles rather than the compressive conditions. The dynamic AoR of TD_4 powder increased compared to that of TD_8 powder, despite the presence of spherical particles with a smooth surface finish. A DEM simulation study was conducted using TD_8 powder to investigate the impact of different gravity levels on dynamic flowability. The DEM studies revealed that the dynamic flowability under rotation was decreased under low gravity owing to the promoted cohesive interactions. The powder spreading experiment was performed using the three powders with different theoretical densities. The in-situ observation with particle image velocimetry analysis revealed that kinetic energy dissipation in the spreading process was accelerated in the TD_8 powder pile, despite its high interparticle friction and cohesive force. The powder spreading simulation was conducted using TD_8 powder to clarify the effect of low gravity on the powder spreading process. In TD_8 powder under 1 G, particle supply was facilitated by a synergistic effect of free-falling and deposited particles. However, increased cohesive interactions under 0.5 G and 0.16 G restricted particle supply via free-falling, consequently reducing the powder bed density by about 2 % and 6.2 %, respectively. These findings prove that the cohesive force predominantly controls dynamic flowability and powder bed quality in the spreading process under low gravity conditions.

Enhanced assembly stability for amine-based cationic glycolipid

Glycolipids incorporating positive charges, mediated by an imidazolium cation, have shown potential for effective formulation of vesicular drug carriers, reflecting repulsive electrostatic forces, promoting the formation of nanosized assemblies and preventing unwanted Oswald ripening (Goh et al. (2019), ACS Omega 4, 17,039). Our continuous development of an assembly-based drug delivery system prompted us to investigate a pH-sensitive analogue, leading to the synthesis of a 6-amino-Guerbet glycoside. However, in contrast to the imidazolium counterpart, the amine-mediated charge increased the intermolecular cohesions, furnishing bigger assemblies instead, which further increased upon introduction of acid. Moreover, assemblies exhibited a significantly reduced positive charge density. It is concluded that strong proton-initiated hydrogen bonding between amino groups provide cohesive head group interactions overcompensating possible repulsive charge interactions. While this behavior invalidates the application of the amino-glucoside as dispersing agent for the formulation of small vesicles, it potentially paves a route towards enhanced vesicle stability.

Nanoscale Perturbations of Lipid Bilayers Induced by Magainin 2: Insights from AFM Imaging and Force Spectroscopy

This study explores the impact of the antimicrobial peptide magainin 2 (Mag2) on lipid bilayers with varying compositions. We employed high-resolution atomic force microscopy (AFM) to reveal a dynamic spectrum of structural changes induced by Mag2. Our AFM imaging unveiled distinct structural alterations in zwitterionic POPC bilayers upon Mag2 exposure, notably the formation of nanoscale depressions within the bilayer surface, which we term as "surface pores" to differentiate them from transmembrane pores. These surface pores are characterized by a limited depth that does not appear to fully traverse the bilayer and reach the opposing leaflet. Additionally, our AFM-based force spectroscopy investigation on POPC bilayers revealed a reduction in bilayer puncture force (FP) and Young's modulus (E) upon Mag2 interaction, indicating a weakening of bilayer stability and increased flexibility, which may facilitate peptide insertion. The inclusion of anionic POPG into POPC bilayers elucidated its modulatory effects on Mag2 activity, highlighting the role of lipid composition in peptide-bilayer interactions. In contrast to surface pores, Mag2 treatment of E. coli total lipid extract bilayers resulted in increased surface roughness, which we describe as a fluctuation-like morphology. We speculate that the weaker cohesive interactions between heterogeneous lipids in E. coli bilayers may render them more susceptible to Mag2-induced perturbations. This could lead to widespread disruptions manifested as surface fluctuations throughout the bilayer, rather than the formation of well-defined pores. Together, our findings of nanoscale bilayer perturbations provide useful insights into the molecular mechanisms governing Mag2-membrane interactions.

Agent-based simulation of non-urgent egress from mass events in open public spaces

Public mass events require thorough planning on allocating resources such as paramedics, police officers, urban cleaning teams, and their equipment (ambulances, patrol cars, garbage collection trucks, and other urban cleaning vehicles). Testing different scenarios of event venue layout and crowd behavior at the end of an event might be useful to plan the event and said resource allocation.Our main objective is to model the non-urgent egress of participants at the end of an event, with possible applications for event management. That is when some resources are released (police and paramedics) and others are requested (urban cleaning teams).Using the agent-based GAMA platform, we implemented a spatially explicit simulation model upon an extension of the Social Force Model that considers group behavior, and a novel implementation of the “social retention” phenomenon, to simulate non-urgent egress from public space mass gathering events. Focus groups with architecture, geography, and urban ergonomics experts were conducted for face validation and improvement of the model.We present the outcome of a series of simulations of a scenario mimicking a real-life music event that took place in a square in downtown Lisbon, Portugal. Cell phone data captured during the event was used to calibrate the model. We analyzed model performance when the number of pedestrian agents increases, to assess the feasibility of using our approach in participatory discussions with stakeholders responsible for resources management.On average, the egress evolution obtained in the simulations fit well with the evolution of cell phone counts captured during the event. The behavior of groups of agents evidenced real-life phenomena, such as the persistence of group cohesion and repulsion interactions (both with architectural obstacles and other agents).Model performance degradation with the increasing number of agents may hamper the usage of this model/platform for participatory meetings, due to the incurred delay in obtaining results. To mitigate this problem, we plan to explore parallelization strategies for agent-based simulation, such as using GPUs.

The impact of transmembrane peptides on lipid bilayer structure and mechanics: A study of the transmembrane domain of the influenza A virus M2 protein

Transmembrane peptides play important roles in many biological processes by interacting with lipid membranes. This study investigates how the transmembrane domain of the influenza A virus M2 protein, M2TM, affects the structure and mechanics of model lipid bilayers. Atomic force microscopy (AFM) imaging revealed small decreases in bilayer thickness with increasing peptide concentrations. AFM-based force spectroscopy experiments complemented by theoretical model analysis demonstrated significant decreases in bilayer's Young's modulus (E) and lateral area compressibility modulus (KA). This suggests that M2TM disrupts the cohesive interactions between neighboring lipid molecules, leading to a decrease in both the bilayer's resistance to indentation (E) and its ability to resist lateral compression/expansion (KA). The large decreases in bilayer elastic parameters (i.e., E and KA) contrast with small changes in bilayer thickness, implying that bilayer mechanics are not solely dictated by bilayer thickness in the presence of transmembrane peptides. The observed significant reduction in bilayer mechanical properties suggests a softening effect on the bilayer, potentially facilitating membrane curvature generation, a crucial step for M2-mediated viral budding. In parallel, our Raman spectroscopy revealed small but statistically significant changes in hydrocarbon chain vibrational dynamics, indicative of minor disordering in lipid chain conformation. Our findings provide useful insights into the complex interplay between transmembrane peptides and lipid bilayers, highlighting the significance of peptide-lipid interactions in modulating membrane structure, mechanics, and molecular dynamics.

Mechanical behavior of MXene-Polymer layered nanocomposite using computational finite element analysis

The structural integrity of MXene and MXene-based materials is important across applications from sensors to energy storage. While MXene processing has received significant attention, its structural integrity for real-world applications remains challenging due to its flake-like structure. Here the mechanical response of layered MXene-polymer nanocomposites (MPC) with high MXene concentration (>70 %) and bioinspired nacre-like brick-and-mortar architecture is investigated to offer insights for MPC design and processing. An automated finite element analysis (FEA) framework is developed to analyze MPC models with randomized geometries and multiple combinations of the parameter space. Specifically, the influence of concentration, aspect ratio (AR), flake thickness, flake distribution, and interfacial strength is investigated. The results reveal property trends such as increasing elastic modulus, strength, and toughness with increasing cohesive strength and concentration for lower AR (=40, 60) but a decreasing trend at higher AR of 75. Local structural features like flake distribution, overlapping MXene lengths, and interconnected polymers in adjacent layers was found a critical determinant of performance. For example, stronger cohesive interaction showed 6X high toughness (291 ± 226 KJ/m3) compared to weaker case (50 ± 24 KJ/m3), but the large scatter highlighted the impact of microstructural features. The results are compared and validated with theoretical, computational, and experimental work. The findings provide valuable guidance for optimizing MPC design and their processing. Finally, the automation of the framework allows the design to be extended beyond the current system and chosen material combinations.

ANN and DFT investigation of 55-atom icosahedral Ag-Pt nanoalloys: Understanding structure, dynamics, and [formula omitted] activation

An artificial neural network (ANN)–based interatomic potential has been constructed to examine the structural properties of Ag55−nPtn nanoalloys, where n= 0–14. We conducted molecular dynamics simulations for global-optimizations of these nanoalloys using ANN-based interatomic potential. The relative stability of the Ag-Pt nanoalloys has been studied using stability indicators such as cohesive energy, excess energy and interaction energy. Additionally, we analyse the adsorption of O2 and CO molecules on Ag55−nPtn nanoalloys using the first-principles density functional theory based (DFT) method. The presence of Pt doping has been found to increase the adsorption strength of O2 and CO on the Ag55−nPtn nanoalloys compared to the pure Ag55 nanocluster. Our investigation suggests that the presence of Pt atoms in the core of the nanoalloy has a relatively minor effect on the adsorption of O2 and CO in comparison to Pt atoms present on the surface. The adsorption of O2 and CO on Ag41Pt14 nanoalloy, in which one of the Pt atoms is present at the surface of the nanoalloy, shows strongest adsorption among all the compositions of Ag55−nPtn nanoalloys.

Viscoelastic finite element analysis of roll transfer process with rate-dependent adhesion behavior and multi-element cohesive interaction

Viscoelastic finite element analysis of roll transfer process with rate-dependent adhesion behavior and multi-element cohesive interaction

A Numerical Study on Predicting Bond-Slip Relationship of Reinforced Concrete using Surface Based Cohesive Behavior

Overall structural integrity and load transfer between concrete and reinforcement enabling composite action relies on the bond between concrete and reinforcement. Bond strength determination of reinforced concrete is an essential task that a pullout test can determine. Experimental pullout behaviour can be affected by various parameters, such as concrete and steel strength, boundary conditions, etc. Therefore, a parametric study on pullout tests is time-consuming. In addition, measurements of internal stress-strain components and damages of constitutive materials are also difficult in experimental endeavours. In this context, finite element (FE) models should be developed to perform a parametric study with cost and time-saving. This study proposes a finite element modeling strategy of reinforced concrete under pullout force by using the expected failure mechanism to predict bond-slip behaviour in ABAQUS. In FE models, surface-to-surface cohesive interaction behaviour was used to assign interaction between reinforcement and concrete. The proposed modelling strategy was validated with available experimental data from four reference specimens, having all possible failures (i.e., pullout, splitting, and splitting-pullout) under pullout loading. The finite element analysis showed that the proposed FE modeling strategy performed well in predicting bond-slip behaviour in elastic regions. Additionally, maximum bond stresses were predicted satisfactorily, except for the splitting failure pattern, using the proposed FE modelling strategy.

A fully-resolved LBM-LES-DEM numerical scheme for adhesive and cohesive particle-laden turbulent flows in three dimensions

Adhesive and cohesive particle-laden turbulent flows play a crucial role in numerous natural and industrial processes. Herein, a fully-resolved LBM-LES-DEM numerical scheme is developed for a better understanding of these flows in three dimensions. This numerical scheme is four-way coupling, where the adhesive and cohesive forces, such as van der Waals force, capillary force and viscous force, are embedded into DEM to simulate adhesive and cohesive particle-particle interactions, and the MRT-D3Q19 LBM is combined with LES based on the Smagorinsky model to simulate turbulent fluid flows, and the fluid-particle interactions are solved by momentum exchange method. Several benchmarks, such as 3D duct flow, single particle settling, and DKT processes, are validated, and the dynamics of particle pair in turbulent structures are further discussed. All the results indicate that this numerical scheme provides a promising method for the simulation of adhesive and cohesive particle-laden turbulent flows.

Single mothers' perceptions of neighborhood social cohesion, parenting stress, adverse childhood experiences in early childhood and Black children's behavior problems in middle childhood and adolescence.

This study examined the roles of neighborhood social cohesion, adverse childhood experiences (ACEs), and parenting stress in early childhood on child behavioral outcomes in middle childhood and adolescence among socioeconomically disadvantaged Black families. To test a model linking perceptions of neighborhood social cohesion, single mothers' parenting stress, ACEs, and behavior problems in middle childhood and adolescence. We used four waves of longitudinal data from a subsample of 800 unmarried Black mothers and their children (at child birth and ages 3, 5, 9, and 15) from the Future of Families and Child Wellbeing Study, a nationally representative data set. Structural equation modeling with latent variables was used to measure direct and indirect effects. Mothers' perceptions of neighborhood social cohesion were significantly and negatively associated parenting stress (β = -0.34, p < 0.05); parenting stress was significantly and positively related to adverse childhood experiences (β = 0.40, p < 0.05) and behavior problems (β = 0.32, p < 0.05); Adverse childhood experiences were significantly and positively related to behavior problems (β = 0.26, p < 0.05); and behavior problems were indirectly influenced by neighborhood social cohesion through adverse childhood experiences (β = -0.14, p < 0.05) and parenting stress (β = 0.10, p < 0.05). Neighborhood factors may play a significant role in parenting stress, adverse childhood experiences in early childhood, and children's behavior problems in middle childhood and adolescence among some single mothers and children in economically and socially disadvantaged Black families. Interventions that enhance neighborhood social cohesion and foster supportive interactions among community members and organizations are recommended.

Synthesis of Novel (Meth)acrylates with Variable Hydrogen Bond Interaction and Their Application in a Clear Viscoelastic Film.

Clear viscoelastic films (CVFs) have many applications in the display industry. Acrylic monomers containing a hydrogen bond (H-monomer) are often used in the preparation of CVF to increase the cohesion and form favorable interactions with the display substrate. Common H-monomers face a counterbalance between the glass transition temperature (Tg) and the hydrogen-bonding association constant (Ka). Strong hydrogen bonding often leads to a high Tg and high modulus, which are unfavorable in certain applications such as foldable display. To solve these problems, four types of hydrogen-bonding (meth)acrylic monomers (carbamate acrylate, carbamate methacrylate, urea acrylate, and urea methacrylate) with different Ka and Tg were readily synthesized. Among them, urea acrylates displayed the highest Ka while still maintaining moderate Tg. These H-monomers were copolymerized with 2-ethylhexyl acrylate (EHA) and cross-linked to obtain a series of copolymers (H-copolymers) as pressure-sensitive adhesives. After the characterization of rheology, optics, and peel adhesion, urea-acrylic H-copolymers showed the best overall performance by combining great optical property (>98% in transmittance, < 1% in haze) and mechanical performance (8-12 N/25 mm in peel adhesion, 84-92% in creep recovery). This work provides a new path to prepare acrylic CVF for flexible display application.

Tree species, mycorrhizal associations, and land-use history as drivers of cohesion in soil biota communities and microbe-fauna interactions

Community cohesion is a recent concept in ecology referring to the varying levels of connectivity and integration between populations of different taxonomic or functional groups within ecosystems. Positive cohesion denotes positive interactions such as mutualism or facilitation, while negative cohesion implies negative interactions such as competitive exclusion or a preference for different habitats. However, the effects of ecosystem characteristics such as tree species identity, mycorrhizal association and land-use history on soil biota community cohesion and microbe-fauna interactions remains poorly understood. We analyzed data on soil microbial biomass and biomass of taxonomic and functional groups of soil fauna obtained from monoculture stands of broadleaved tree species (maple and ash) associated with arbuscular mycorrhiza (AM), broadleaved tree species (beech, lime, and oak) associated with ectomycorrhizal fungi (ECM) and coniferous Norway spruce associated with ECM planted in common garden designs on former cropland and former forest land across Denmark. Our results revealed both positive and negative cohesion within soil communities, with only negative cohesion varying significantly among tree species. Soil biota communities under spruce indicated the most negative cohesion, whereas maple and ash soils showed least negative cohesion. Community cohesion varied across different sampling locations and between sites with different land-use histories. Positive cohesion was more pronounced in former cropland than in former old forest land, while negative cohesion was more pronounced in soils under tree species associated with ECM fungi than in soils beneath tree species associated with AM fungi. Both positive and negative cohesion were strongly influenced by litter chemistry and soil properties, indicating complex ecological dynamics. Soil pH, litter decomposition indices, and soil C:N ratio emerged as key drivers of microbial and faunal community structures. Additionally, the total microbial and faunal biomass, as well as the community structure of soil microbial and faunal communities, indicated strong positive interactions. Our results have the potential to support forest management by aiding in the selection of suitable tree species to support different groups of soil microbes and fauna, which play crucial role in ecosystem services such as nutrient release and transformation of soil organic matter.

Solid-Fluid Equilibria of Atoms with Soft Repulsive and Short-Range Cohesive Interactions.

We report molecular simulations using a relatively soft interatomic potential to determine the nature of melting under extreme conditions. At temperatures and pressures above the triple point of normal materials, the density range of two-phase solid and fluid equilibria is bounded by freezing and melting curves. We address the unresolved issue of the termination of these boundaries, i.e., whether the melting curve of a solid terminates in a critical point, exhibits a maximum, goes to an asymptotic limit, or continues indefinitely. Significantly, we observe a negative change in volume upon melting at high pressures, which is normally observed only for water. We provide unequivocal evidence that the densities of the meeting and freezing lines can merge at a melting temperature maximum point. This could be a general feature of "soft" atomic fluids at extreme pressures.

Four-Dimensional Mesoscale Liquid Model of Nucleus Resolves Chromatin's Radial Organization.

Recent advances chromatin capture, imaging techniques, and polymer modeling have dramatically enhanced quantitative understanding of chromosomal folding. However, the dynamism inherent in genome architectures due to physical and biochemical forces and their impact on nuclear architecture and cellular functions remains elusive. While imaging of chromatin in four dimensions is becoming more common, there is a conspicuous lack of physics-based computational tools appropriate for revealing the forces that shape nuclear architecture and dynamics. To this end, we have developed a multiphase liquid model of the nucleus, which can resolve chromosomal territories, compartments, and nuclear lamina using a physics-based and data-informed free-energy function. The model enables rapid hypothesis-driven prototyping of nuclear dynamics in four dimensions, thereby facilitating comparison with whole nucleus imaging experiments. As an application, we model the Drosophila nucleus and map phase diagram of various possible nuclear morphologies. We shed light on the interplay of adhesive and cohesive interactions which give rise to distinct radial organization seen in conventional, inverted, and senescent nuclear architectures. The results also show the highly dynamic nature of the radial organization, the disruption of which leads to significant variability in domain coarsening dynamics and consequently variability of chromatin architecture. The model also highlights the impact of oblate nuclear geometry and heterochromatin-subtype interactions on the global chromatin architecture and local asymmetry of chromatin compartments.

An Accurate and Transferable Coarse-Graining Method for the Investigation of Microscopic Fracture Behaviors of Epoxy Thermosets.

Coarse-grained modeling shows potential in exploring the thermo-mechanical behaviors of polymers applied in harsh conditions such as cryogenic environment, but its accuracy in simulating fracture behaviors of highly cross-linked epoxy thermosets is largely limited due to the complex molecular structures of the cross-linked networks. We address this fundamental problem by developing a CG modeling method where the backbones and electrostatic interaction (EI) contributions in the cross-linked networks are retained, and thus the potentials of the CG model can be directly extracted, or parametrized on the basis of, existing all-atomistic (AA) force fields. A multilevel parametrization procedure was adopted, where the bond potentials were parametrized relying on the results of density functional theory (DFT) simulation, whereas the nonbond potentials were parametrized by renormalizing the cohesive interaction strength. Remarkably, the CG model can reproduce stress-strain responses highly consistent with the AA simulation results at multiple stages, including elastic deformation, yielding, plastic flow, strain hardening, etc., and the straightforward parametrization procedure can be easily transferred to different materials and thermodynamic conditions. The CG modeling method was then used to build a large-scale representative volume element (RVE) to investigate the microscopic fracture behavior of an epoxy thermoset. It has been discovered that EI contributions play a significant role in generating correct mechanical responses and fracture morphologies. The influences of temperature (i.e., from room to cryogenic temperatures) and strain rates were discussed, and the fracture morphology in the RVE was unveiled and analyzed in a quantitative manner.