Continuum Model Research Articles

Enhanced LaRC05 failure criteria for investigating low-velocity impact on fiber-reinforced composites: An experimental and computational study

A finite element model was developed using both continuum and discrete damage modeling techniques to provide detailed predictions for ply-by-ply damage progression in composite laminates during low-velocity impact (LVI) events. A new fiber failure model was incorporated into the LaRC05 failure criteria to predict fiber pull-out and fiber crushing during the fiber damage evolution. In addition, the selective range golden section search (SRGSS) algorithm was implemented to efficiently predict fiber breakage, pull-out, splitting, kinking and crushing, and matrix cracking. The delamination was captured by cohesive element layers embedded between every adjacent composite ply. The interactions of intralaminar matrix cracking and delamination were modeled by deploying cohesive elements within each composite ply. The prediction results were validated by 30 J and 75 J drop-weight tests with different-sized impactors, as well as X-Ray CT inspections on 254 mm by 304.8 mm [0/45/90/-45]4s IM7/977–3 laminates. The model predicted the maximum deflection and contact duration with <2 % error, and the peak load, damaged areas, and absorbed energy with <8 % error. The matrix fracture plane and the fiber kink band angle were found with 1° precision 48 % faster via the SRGSS algorithm. The detailed sequences of damage occurrence were predicted by analyzing the energy dissipation histories through various damage modes. Although this modeling methodology was developed for LVI scenarios, it has broad applications for predicting failures in composites.

Atomistic Simulation of HF Etching Process of Amorphous Si3N4 Using Machine Learning Potential.

An atomistic understanding of dry-etching processes with reactive molecules is crucial for achieving geometric integrity in highly scaled semiconductor devices. Molecular dynamics (MD) simulations are instrumental, but the lack of reliable force fields hinders the widespread use of MD in etching simulations. In this work, we develop an accurate neural network potential (NNP) for simulating the etching process of amorphous Si3N4 with HF molecules. The surface reactions in diverse local environments are considered by incorporating several types of training sets: baseline structures, reaction-specific data, and general-purpose training sets. Furthermore, the NNP is refined through iterative comparisons with the density functional theory results. Using the trained NNP, we carry out etching simulations, which allow for detailed observation and analysis of key processes such as preferential sputtering, surface modification, etching yield, threshold energy, and the distribution of etching products. Additionally, we develop a simple continuum model, built from the MD simulation results, which effectively reproduces the surface composition obtained with MD simulations. By establishing a computational framework for atomistic etching simulation and scale bridging, this work will pave the way for more accurate and efficient design of etching processes in the semiconductor industry, enhancing device performance and manufacturing precision.

Analysis and simulation of curved hoses under internal pressure—3D continuum models

Analysis and simulation of curved hoses under internal pressure—3D continuum models

Comparing continuum and direct fiber models of soft tissues. An ocular biomechanics example reveals that continuum models may artificially disrupt the strains at both the tissue and fiber levels.

Collagen fibers are the main load-bearing component of soft tissues but difficult to incorporate into models. Whilst simplified homogenization models suffice for some applications, a thorough mechanistic understanding requires accurate prediction of fiber behavior, including both detailed fiber-level strains and long-distance transmission. Our goal was to compare the performance of a continuum model of the optic nerve head (ONH) built using conventional techniques with a fiber model we recently introduced which explicitly incorporates the complex 3D organization and interaction of collagen fiber bundles [1]. To ensure a fair comparison, we constructed the continuum model with identical geometrical, structural, and boundary specifications as for the fiber model. We found that: 1) although both models accurately matched the intraocular pressure (IOP)-induced globally averaged displacement responses observed in experiments, they diverged significantly in their ability to replicate specific 3D tissue-level strain patterns. Notably, the fiber model faithfully replicated the experimentally observed depth-dependent variability of radial strain, the ring-like pattern of meridional strain, and the radial pattern of circumferential strain, whereas the continuum model failed to do so; 2) the continuum model disrupted the strain transmission along each fiber, a feature captured well by the fiber model. These results demonstrate limitations of the conventional continuum models that rely on homogenization and affine deformation assumptions, which render them incapable of capturing some complex tissue-level and fiber-level deformations. Our results show that the strengths of explicit fiber modeling help capture intricate ONH biomechanics. They potentially also help modeling other fibrous tissues.

Study on low-rank coal flotation collector screening and performance based on molecular polarity index.

Extensive studies using a trial-and-error approach have been conducted on low-rank coal flotation collectors. However, screening efficient collectors remains a considerable challenge due to the lack of suitable screening principles. It has proven that polar compounds such as carboxylic acids and esters are effective collectors for low-rank coal flotation. In this work, the effects of carboxylic acid, alcohol, and methyl ester on the floatability of low-rank coal were compared, the flotation performance of the polar collector was evaluated with theoretical calculations, a suitable evaluation parameter was determined and a screening principle based on this parameter was determined. The results show that the enhancement effects of polar collectors on low-rank coal floatability follow the order of methyl decanoate > methyl laurate > methyl octanoate > sec-octanol > methyl oleate (or methyl oleate > sec-octanol) > n-octanoic acid. Compared with the molecular polarity index, the hydrophobicity indices log P and dipole moment cannot be used to accurately evaluate different types of collectors and the same type of collectors, respectively. At room temperature, liquid polar compounds with molecular polarity indices in the range of 6.0 ~ 8.0kcal/mol effectively enhance the floatability of low-rank coal. The molecular polarity index of the collector is used for the first time to screen effective collectors of low-rank coal in this work. This parameter is anticipated to be highly important for the development and research of low-rank coal and other mineral collectors. To obtain reasonable and accurate molecular structure, geometry optimization and frequency calculations of the studied collectors were conducted via the Gaussian 09 software package based on density functional theory at the B3LYP/6-311 + G (d, p) level. The integral equation formalism for the polarizable continuum model (IEF-PCM) was utilized with water as the solvent (dielectric constant = 78.36, T = 298K) for all the calculations. Then, the atomic charge distributions (MPA and NPA) and electrostatic potential maps, the dipole moment and molecular polarity index, and the log P and water solubilities of studied collectors were shown or calculated by Gauss View 5.0, Mutiwfn program and website ( https://www.molsoft.com/mprop/mprop.cgi ), respectively.

Impact of stacking sequence on burst pressure in glass/epoxy Type IV composite overwrapped pressure vessels for CNG storage

The shift from metallic to composite pressure vessels for storing compressed natural gas (CNG) is driven by the goal of reducing environmental impact by using lighter higher-performing structures. This work focuses on enhancing the internal pressure strength of a type IV composite overwrapped pressure vessel (COPV) by optimising the stacking sequence of the overwrapping composite layers. Parametric finite element (FE) models are developed to reveal symmetry effects. In these models, both the thickness build-up and fibre angle variation at the turnaround zones are accurately modelled. Subsequently, the stacking sequence is optimised with the objective function of maximising burst strength. The parametric modelling demonstrates that representing the COPV as an axisymmetric continuum reduces computational costs in 5400× while yielding results comparable to full 3D continuum models. Experimental burst tests are carried out to validate the numerical predictions, and the difference in pressure between them is 12.6 %.

Unraveling the Effect of Strain Rate and Temperature on the Heterogeneous Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations and Continuum Models.

Polymer nanocomposites are characterized by heterogeneous mechanical behavior and performance, which is mainly controlled by the interaction between the nanofiller and the polymer matrix. Optimizing their material performance in engineering applications requires understanding how both the temperature and strain rate of the applied deformation affect mechanical properties. This work investigates the effect of strain rate and temperature on the mechanical properties of poly(ethylene oxide)/silica (PEO/SiO2) nanocomposites, revealing their behavior in both the melt and glassy states, via atomistic molecular dynamics simulations and continuum models. In the glassy state, the results indicate that Young's modulus increases by up to 99.7% as the strain rate rises from 1.0 × 10-7 fs-1 to 1.0 × 10-4 fs-1, while Poisson's ratio decreases by up to 39.8% over the same range. These effects become even more pronounced in the melt state. Conversely, higher temperatures lead to an opposing trend. A local, per-atom analysis of stress and strain fields reveals broader variability in the local strain of the PEO/SiO2 nanocomposites as temperature increases and/or the deformation rate decreases. Both interphase and matrix regions lose rigidity at higher temperatures and lower strain rates, blurring their distinctiveness. The results of the atomistic simulations concerning the elastic modulus and Poisson's ratio are in good agreement with the predictions of the Richeton-Ji model. Additionally, these findings can be leveraged to design advanced polymer composites with tailored mechanical properties and could optimize structural components by enhancing their performance under diverse engineering conditions.

Theoretical Study of Metal-Ligand Interactions in Lead Complexes with Radiopharmaceutical Interest.

The 203Pb and 212Pb lead radioisotopes are attracting growing interest as they can aid in the development of personalized, targeted radionuclide treatment for advanced and currently untreatable cancers. In the present study, the bonding interactions of Pb2+ with twelve macrocyclic ligands, having an octa and nona coordination, were assessed using Density Functional Theory (DFT) calculations. The molecular structures in an aqueous solution were computed utilizing the polarized continuum model. The preference for the twisted square antiprismatic (TSAP) structure was confirmed for ten out of the eleven cyclen-based complexes. The characteristics of the bonding were assessed using a Natural Energy Decomposition Analysis (NEDA). The analysis revealed a strong electrostatic character of the bonding in the complexes, with minor variations in electrical terms. The charge transfer (CT) had a comparable energetic contribution only in the case of neutral ligands, while in general, it showed notable variations regarding the various donor groups. Our data confirmed the general superiority of the carboxylate O and aromatic N donors. The combination of the selected efficient pendant arms pointed out the superiority of the acetate pendant arms and the lack of significant cooperation between the different pendant arms in the probed ligands. Altogether, the combination led only to a marginal enhancement in the total CTs in the complexes.

Polarizable Continuum Models and Green's Function GW Formalism: On the Dynamics of the Solvent Electrons.

The many-body GW formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a solvent treated within the polarizable continuum model, we explore the impact of restricting the full frequency-dependence of the solvent electronic dielectric response to a frequency-independent (ϵ∞) optical dielectric constant. For solutes presenting small to large highest-occupied to lowest-unoccupied molecular orbital energy gaps, we show that such a restriction induces errors no larger than a few percent on the energy level shifts from the gas to the solvated phase. We further introduce a remarkably accurate single-pole model for mimicking the effect of the full frequency dependence of the water dielectric function in the visible-UV range. This allows a fully dynamical embedded GW calculation with the only knowledge of the cavity reaction field calculated for the ϵ∞ optical dielectric constant.

A morpho-viscoelasticity theory for growth in proliferating aggregates.

Despite significant research efforts in the continuum modeling of biological growth, certain aspects have been overlooked. For instance, numerous investigations have examined the influence of morphogenetic cell behaviors, like division and intercalation, on the mechanical response of passive (non-growing) tissues. Yet, their impact on active growth dynamics remains inadequately explored. A key reason for this inadequacy stems from challenges in the continuum treatment of cell-level processes. While some coarse-grained models have been proposed to address these shortcomings, a focus on cell division and cell expansion has been missing, rendering them unusable when it comes to modeling growth. Moreover, existing studies are limited to two-dimensional tissues and are yet to be formally extended to three-dimensional multicellular systems. To address these limitations, we here present a generalized multiscale model for three-dimensional aggregates that accounts for complex morphogenetic movements that include division, expansion, and intercalation. The proposed continuum theory thus allows for a comprehensive exploration into the growth and dissipation mechanics of proliferating aggregates, such as spheroids and organoids.

Estimating the Ebro river discharge at 1 km/daily resolution using indirect satellite observations

Estimating river discharge Q at global scale from satellite observations is not yet fully satisfactory in part because of limited space/time resolution. Furthermore, on highly anthropized basins, it is essential to anchor the analysis to reliable Q measurements. Gauge networks are however very sparse and limited in time, and SWOT (Surface Water Ocean Topography) river discharge estimates at global scale are not yet available. The method proposed here is able to obtain continuous daily Q estimates at 1 km/daily resolution, using indirect satellite data and ground-based estimates. We focus here on the Ebro. Over such an anthropized basin (e.g. change of land use, irrigation), the exploitation of 205 available gauges at their nominal resolution (i.e., daily point measurements) is a necessity. The hydrological Continuum model is used to help interpolate spatially and temporally the observations into our optimal interpolation scheme. The proposed Q-mapping is similar to an assimilation scheme were Earth observations (precipitation, evapotranspiration and total water storage change) and model simulations are constrained by in situ gauge measurements. The Q estimates are evaluated using a rigorous leave-one-out experiment, showing a good agreement with the in situ data: a correlation of 0.72 (median), and a 75th percentile of Nash-Sutcliffe Efficiency up to 0.62. Our spatio-temporal continuous Q estimates at high spatial/temporal resolution can describe complex continental water dynamics, including extreme events. SWOT estimates will soon be available, at the global scale but with irregular space/time sampling: our method should help exploit them to obtain a regular space-temporal description of the water cycle at high resolution.

Symmetry and structure in the “Generalized Plasma Focus problem”

The “Generalized Plasma Focus problem” refers to a generic class of plasma propagation phenomena that share many features of a dense plasma focus device. Its recent theoretical development has been shown to predict some features of the pinch phase in PF-1000 and POSEIDON. The theory attempts to decompose the plasma propagation problem into two weakly interdependent subproblems. This is achieved by expressing every physical variable of an applicable continuum model of the plasma as the product of a scaling parameter, which contains device-related information and represents its numerical magnitude, and a scaled variable that is devoid of device-related information, is of order unity, and represents the spatiotemporal structure of that variable. The first subproblem seeks a traveling surface of revolution whose local normal velocity equals the scaling parameter for velocity and is aligned with the magnetic force density. Spatiotemporal distributions of all the scaled variables must move along with this reference surface by definition. This paper explores the resulting scaling theory and its symmetry properties. A new coordinate transformation results in a formula for the spatiotemporal distribution of the magnetic field of the curved and non-steady plasma sheath. New insights into the snowplow effect are obtained. A current sheath with a rear boundary exists only when the current is decreasing and only when the current carrying plasma is less dense than the fill gas. The current sheath thickness is the same for small and large devices. The geomagnetic flux compression problem has an exact solution.

Modeling of micromorphic continuum based on a heterogeneous microscale

Generalized continuum theories have emerged as a promising solution for the limitations of traditional continuum mechanics in fully describing the behavior of materials in which the influence of the microstructure is not negligible. The macroscopic response of quasi-brittle material, for example, is closely tied to its heterogeneous microstructure and the simplifying hypothesis of classical theory is insufficient to address all the phenomena involved. By incorporating a length scale associated to the microscale, generalized continua can handle localization issues in quasi-brittle materials represented as elastic-degrading media. An important drawback that greatly limits the applicability of such generalized models is the definition of the numerous elastic parameters. Taking into account the micromorphic theory, 18 constants are required for the description of an isotropic medium. In this paper, a numerical approach for determining the micromorphic constitutive relations, previously applied only for a homogeneous medium, is detailed based on the homogenization of a heterogeneous microscale. The microstructure formed by aggregates and matrix considered in the finer-scale is generated by the take-and-place algorithm and its behavior is described by a classical continuum. An analysis is here conducted in order to understand the effect of different characteristics of the finer-scale, as mesh, microcontinuum size, and heterogeneity distribution, on the resulting macroscopic micromorphic constitutive relations. Afterwards, a simulation is presented wherein the localization phenomenon is detected and a damage model specifically proposed for the micromorphic continuum is employed. This work could lead to models that are able to capture the microstructure influence, often disregarded when modeling quasi-brittle media, within the framework of generalized continuum theory, while also addressing the challenge of defining the elastic parameters.

Enhancing organizational attractiveness through CSR consistency: Examining the impact of corporate hypocrisy, conceptual fluency, and proactive communication in HR recruitment

AbstractIncorporating corporate social responsibility (CSR) into organizational strategies has become essential, demonstrating a dedication to ethical conduct and sustainable practices. This paper investigates how consistency in CSR practices impacts organizational attractiveness. Drawing upon the theory of the continuum model of impression formation, two separate studies were undertaken to investigate the influence of CSR consistency (both consistent and inconsistent CSR) on the appeal of organizations. Besides, these studies aimed to evaluate the mediating roles of conceptual fluency and perceived corporate hypocrisy in this relationship, as well as the moderating effect of two corporate communication strategies (proactive and passive). The study found that perceptions of corporate hypocrisy played a significant mediating role in the link between inconsistent CSR practices and the appeal of an organization. This mediating effect was diminished by the use of proactive communication strategies. In contrast, conceptual fluency was identified as a key mediator in the relationship between consistent CSR practices and organizational attractiveness, with its mediating effect being enhanced by proactive communication strategies. This study makes a novel contribution by focusing on the temporal stability of CSR initiatives and broadens the understanding of whether sustained engagement in CSR activities over time confers greater organizational attractiveness than occasional or random initiatives. This study extends the theory of the relationship between perceived CSR and job seekers and provides guidance and recommendations for CSR activities and HR recruitment practices for companies in the post‐epidemic era.

Rayleigh surface waves of extremal elastic materials

Extremal elastic materials here refer to a specific class of elastic materials whose elastic matrices exhibit one or more zero eigenvalues, resulting in soft deformation modes that, in principle, cost no energy. They can be approximated through artificially designed solid microstructures. Extremal elastic materials have exotic bulk wave properties unavailable with conventional solids due to the soft modes, offering unprecedented opportunities for manipulating bulk waves, e.g., acting as phonon polarizers for elastic waves or invisibility cloaks for underwater acoustic waves. Despite their potential, Rayleigh surface waves, crucially linked to bulk wave behaviors of such extremal elastic materials, have largely remained unexplored so far. In this paper, we theoretically investigate the propagation of Rayleigh waves in extremal elastic materials based on continuum theory and verify our findings with designed microstructure metamaterials based on pantographic structures. Dispersion relations and polarizations of Rayleigh waves in extremal elastic materials are derived, and the impact of higher order gradient effects is also investigated by using strain gradient theory. This study provides a continuum model for exploring surface waves in extremal elastic materials and may stimulate applications of extremal elastic materials for controlling surface waves.

Discrete and continuum modelling of rock-ice avalanches: vertical segregation and its feedback on flow mobility

Rock-ice avalanches are rapid, catastrophic mass flows consisting of massive rock and ice particles in alpine regions. Varying material properties of rock and ice particles cause them to spontaneously mix and segregate during the flow. However, the impacts of segregation on the mobility remain poorly understood and are overlooked in current rock-ice avalanche models. Here, we address modeling of segregation and its mobility feedback from both discrete and continuum points of view. Using the discrete element method, we simulate rock-ice avalanches, and the segregation that occur therein, as steady gravity-driven flows of particles different in size, density, and surface friction. Segregation results in sharp particle concentration gradients which, when coupled with the large surface friction difference between rocks and ice, lead to transitions in the flow kinematic profiles. We reveal that rocks and ice contact probabilities are key to modelling the effective friction and volume fraction of the mixture flows. Continuum equations are proposed to model the concentration dependence of the pressure, while segregation-induced flow velocity profiles are modelled using the non-local granular fluidity framework that accounts for microscopic frictional interactions. The findings are expected to promote more sophisticated modeling of rock-ice avalanches necessary for hazard risk reduction and mitigation.

Optimized infrared spectrum of mixtures.

Using density functional theory at D3-B3LYP/aug-cc-pVDZ level combined with the conductor-like polarizable continuum model (CPCM) solvent model, a study of the IR spectrum of :HCN mixtures is reported. The CPCM solvent effect notably enhances the accuracy of the IR spectra compared to gas-phase calculations, while the dielectric constant value has minimum impact on the final spectrum. An optimized methodology is suggested that effectively minimizes the root mean square deviation between theoretical and experimental data. This novel approach not only enhances the quality of the final IR spectra but also captures relevant spectral features, highlighting its potential to decipher molecular interactions in such intricate mixtures.

Development of the full Lagrangian approach for modeling dilute dispersed media flows (a review)

Continuum models of media with zero pressure are widely used in various branches of physics and mechanics, including studies of a dilute dispersed phase in multiphase flows. In zero-pressure media, the particle trajectories may intersect, “folds” and “puckers” of the phase volume may arise, and “caustics” (the envelopes of particle trajectories) may appear, near which the density of the medium sharply increases. In recent decades, the phenomena of clustering and aerodynamic focusing of inertial admixture in gas and liquid flows have attracted increasing attention of researchers. This is due to the importance of taking into account the inhomogeneities in the impurity concentration when describing the transport of aerosol pollutants in the environment, the mechanisms of droplet growth in rain clouds, scattering of radiation by dispersed inclusions, initiation of detonation in two-phase mixtures, as well as when solving problems of two-phase aerodynamics, interpretation of measurements obtained by LDV or PIV methods, and in many other applications. These problems gave an impetus to a significant increase in the number of publications devoted to the processes of accumulation and clustering of inertial particles in gas and liquid flows. Within the framework of classical two-fluid models and standard Eulerian approaches assuming single-valuedness of continuum parameters of the media, it turns out impossible to describe zones of multi-valued velocity fields and density singularities in flows with crossing particle trajectories. One of the alternatives is the full Lagrangian approach proposed by the author earlier. In recent years, this approach has been further developed in combination with averaged Eulerian and Lagrangian (vortex-blob method) methods for describing the dynamics of the carrier phase. Such combined approaches made it possible to study the structure of local zones of accumulation of inertial particles in vortex, transient, and turbulent flows. This article describes the basic ideas of the full Lagrangian approach, provides examples of the most significant results which illustrate the unique capabilities of the method, and gives an overview of the main directions of further development of the method as applied to transient, vortex, and turbulent flows of “gas-particle” media. Some of the ideas discussed and the results presented below are of a more general interest, since they are also applicable to other models of zero-pressure media.

Emergent fault friction and supershear in a continuum model of geophysical rupture

Important physical observations in rupture dynamics such as static fault friction, short-slip, self-healing, and the supershear phenomenon in cracks are studied. A continuum model of rupture dynamics is developed using the field dislocation mechanics (FDM) theory. The energy density function in our model encodes accepted and simple physical facts related to rocks and granular materials under compression. We work within a 2-dimensional ansatz of FDM where the rupture front is allowed to move only in a horizontal fault layer sandwiched between elastic blocks. Damage via the degradation of elastic modulus is allowed to occur only in the fault layer, characterized by the amount of plastic slip. The theory dictates the evolution equation of the plastic shear strain to be a Hamilton–Jacobi (H-J) equation, resulting in the representation of a propagating rupture front. A Central-Upwind scheme is used to solve the H-J equation. The rupture propagation is fully coupled to elastodynamics in the whole domain, and our simulations recover static friction laws as emergent features of our continuum model, without putting in by hand any such discontinuous criteria in the formulation. Estimates of material parameters of cohesion and friction angle are deduced. Short-slip and slip-weakening (crack-like) behaviors are also reproduced as a function of the degree of damage behind the rupture front. The long-time behavior of a moving rupture front is probed, and it is deduced that equilibrium profiles under no shear stress are not traveling wave profiles under non-zero shear load in our model. However, it is shown that a traveling wave structure is likely attained in the limit of long times. Finally, a crack-like damage front is driven by an initial impact loading, and it is observed in our numerical simulations that an upper bound to the crack speed is the dilatational wave speed of the material unless the material is put under pre-stressed conditions, in which case supersonic motion can be obtained. Without pre-stress, intersonic (supershear) motion is recovered under appropriate conditions.

Investigating PEDOT:PSS Binder as an Energy Extender in Sulfur Cathodes for Li-S Batteries.

Although lithium-sulfur (Li-S) batteries offer a high theoretical energy density, shuttling of dissolved sulfur and polysulfides is a major factor limiting the specific capacity, energy density, and cyclability of Li-S batteries with a liquid electrolyte. Cathode host materials with a microstructure to restrict the migration of active material may not totally eliminate the shuttling effect or may create additional problems that limit the full dissolution and redox conversion of all active cathode materials. Selecting a cathode coating binder with a multifunctional role offers a universal solution suitable for various cathode hosts. PEDOT:PSS is investigated as such a binder in this study via experimental testing and material characterization as well as multiscale modeling. The study is based on Li-S cells with a sulfur cathode in hollow porous particles as the cathode host and the 10 wt % PEDOT:PSS binder and electrolyte 1 M LiTFSI in 1:1 DOL:DME 1:1 v/v. A reference supercapacitor cell with the same electrolyte and electrodes comprising a coating of the same hollow porous particles and 10 wt % PEDOT:PSS revealed the pseudocapacitive effect of PEDOT:PSS following a surface redox mechanism that dominates the charge phase, which is equivalent to the discharge phase of the Li-S battery cell. A multipore continuum model for supercapacitors and Li-S cells is extended to incorporate the pseudocapacitive effects of PEDOT:PSS with the Li+ ions and the adsorption effects of PEDOT:PSS with respect to sulfur and lithium sulfides in Li-S cells, with the adsorption energies determined via molecular and ab initio simulations in this study. Experimental data and predictions of multiscale simulations concluded a 7-9% extension of the specific capacity of Li-S battery cells due to the surface redox effect of PEDOT:PSS and elimination of lithium sulfides from the anode by slowing down their migration and shuttling via their adsorption by the PEDOT:PSS binder.