Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “INTERACTIONS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Cooperative microbial interactions drive spatial segregation in porous environments

The role of microbial interactions and the underlying mechanisms that shape complex biofilm communities are poorly understood. Here we employ a microfluidic chip to represent porous subsurface environments and show that cooperative microbial interactions between free-living and biofilm-forming bacteria trigger active spatial segregation to promote their respective dominance in segregated microhabitats. During initial colonization, free-living and biofilm-forming microbes are segregated from the mixed planktonic inoculum to occupy the ambient fluid and grain surface. Contrary to spatial exclusion through competition, the active spatial segregation is induced by cooperative interactions which improves the fitness of both biofilm and planktonic populations. We further show that free-living Arthrobacter induces the surface colonization by scavenging the biofilm inhibitor, D-amino acids and receives benefits from the public goods secreted by the biofilm-forming strains. Collectively, our results reveal how cooperative microbial interactions may contribute to microbial coexistence in segregated microhabitats and drive subsurface biofilm community succession.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Tuning metal-support interactions in nickel–zeolite catalysts leads to enhanced stability during dry reforming of methane

Ni-based catalysts are highly reactive for dry reforming of methane (DRM) but they are prone to rapid deactivation due to sintering and/or coking. In this study, we present a straightforward approach for anchoring dispersed Ni sites with strengthened metal-support interactions, which leads to Ni active sites embedded in dealuminated Beta zeolite with superior stability and rates for DRM. The process involves solid-state grinding of dealuminated Beta zeolites and nickel nitrate, followed by calcination under finely controlled gas flow conditions. By combining in situ X-ray absorption spectroscopy and ab initio simulations, it is elucidated that the efficient removal of byproducts during catalyst synthesis is conducted to strengthen Ni–Si interactions that suppress coking and sintering after 100 h of time-on-stream. Transient isotopic kinetic experiments shed light on the differences in intrinsic turnover frequency of Ni species and explain performance trends. This work constructs a fundamental understanding regarding the implication of facile synthesis protocols on metal-support interaction in zeolite-supported Ni sites, and it lays the needed foundations on how these interactions can be tuned for outstanding DRM performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes

Abstract Properties can be tailored by tuning composition in high-order composition spaces. For spaces with complex phase behavior, modeling the properties as a function of composition and phase distribution remains a formidable challenge. We present materials structure–property factorization (MSPF) as an approach to automate modeling of such data and identify synergistic phase interactions. MSPF is an interpretable machine learning algorithm that couples phase mapping via Deep Reasoning Networks (DRNets) to matrix factorization-based modeling of the representative properties of each phase in a dataset. MSPF is demonstrated for Bi–Cu–V oxide photoanodes for solar fuel generation, which contains 25 different phase combinations and correspondingly exhibits complex composition-structure-photoactivity relationships. Comparing the measured photoactivity to a learned model for non-interacting phases, synergistic phase interactions are identified to guide further photoactivity optimization and understanding. MSPF identifies synergistic interactions of a BiVO 4 -like phase with both Cu 2 V 2 O 7 -like and CuV 2 O 6 -like phases, creating avenues for understanding complex photoelectrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microbial interactions with silicate glasses

Glass alteration in the presence of microorganisms has been a topic of research for over 150 years. Researchers from a variety of disciplines, including material science, biology, chemistry, geology, physics, and cultural heritage materials preservation have conducted experiments in this area to try and understand when, how, and why microorganism may interact and subsequently influence the alteration of glass. The breadth and depth of these studies are the topic of this review. This review presents a detailed history and a comprehensive overview of this field of research, while maintaining focus on the terrestrial alteration of anthropogenic silicate glasses. Within this manuscript is a schema for bio-interaction with silicate glasses and an outline of an evidence-based hypothesis on how these interactions may influence glass alteration processes. Topics discussed include microbial colonization of glass, development, and interactions of biofilms with glass surface, abiotic vs. biotic alteration processes, and signatures of bio-alteration. Future research needs and a discussion of practical drivers for this research are summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Asymmetric magnetic proximity interactions in MoSe 2 /CrBr 3 van der Waals heterostructures

Magnetic proximity interactions between atomically thin semiconductors and two-dimensional magnets provide a means to manipulate spin and valley degrees of freedom in non-magnetic monolayers, without using applied magnetic fields. In such van der Waals heterostructures, magnetic proximity interactions originate in the nanometre-scale coupling between spin-dependent electronic wavefunctions in the two materials, and typically their overall effect is regarded as an effective magnetic field acting on the semiconductor monolayer. Here we demonstrate that magnetic proximity interactions in van der Waals heterostructures can in fact be markedly asymmetric. Valley-resolved reflection spectroscopy of MoSe2/CrBr3 van der Waals structures reveals strikingly different energy shifts in the K and K' valleys of the MoSe2 due to ferromagnetism in the CrBr3 layer. Density functional calculations indicate that valley-asymmetric magnetic proximity interactions depend sensitively on the spin-dependent hybridization of overlapping bands and as such are likely a general feature of hybrid van der Waals structures. Here, these studies suggest routes to control specific spin and valley states in monolayer semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Viruses interact with hosts that span distantly related microbial domains in dense hydrothermal mats

Abstract Many microbes in nature reside in dense, metabolically interdependent communities. We investigated the nature and extent of microbe-virus interactions in relation to microbial density and syntrophy by examining microbe-virus interactions in a biomass dense, deep-sea hydrothermal mat. Using metagenomic sequencing, we find numerous instances where phylogenetically distant (up to domain level) microbes encode CRISPR-based immunity against the same viruses in the mat. Evidence of viral interactions with hosts cross-cutting microbial domains is particularly striking between known syntrophic partners, for example those engaged in anaerobic methanotrophy. These patterns are corroborated by proximity-ligation-based (Hi-C) inference. Surveys of public datasets reveal additional viruses interacting with hosts across domains in diverse ecosystems known to harbour syntrophic biofilms. We propose that the entry of viral particles and/or DNA to non-primary host cells may be a common phenomenon in densely populated ecosystems, with eco-evolutionary implications for syntrophic microbes and CRISPR-mediated inter-population augmentation of resilience against viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Tunable interaction between excitons and hybridized magnons in a layered semiconductor

The interaction between distinct excitations in solids is of both fundamental interest and technological importance. One example of such interactions is coupling between an exciton, a Coulomb bound electron-hole pair, and a magnon, a collective spin excitation. The recent emergence of van der Waals magnetic semiconductors1 provides a powerful platform for exploring these exciton-magnon interactions and their fundamental properties, such as strong correlation2, as well as their photo-spintronic and quantum transduction3 applications. Here we demonstrate precise control of coherent exciton-magnon interactions in the layered magnetic semiconductor CrSBr. We show that by controlling the direction of applied magnetic fields relative to the crystal axes, and thus the rotational symmetry of the magnetic system4, we can tune not only the exciton coupling to the bright magnon, but also to an optically dark mode via magnon hybridization. The exciton-magnon coupling and associated magnon dispersion curves can be further modulated by applying a uniaxial strain. At the critical strain, a dispersionless dark magnon band emerges. Our results demonstrate unprecedented control of the opto-mechanical-magnonic coupling, and a step towards the predictable and controllable implementation of hybrid quantum magnonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Visualizing interaction-driven restructuring of quantum Hall edge states

Many topological phases host gapless boundary modes that can be dramatically modified by electronic interactions. Even for the long-studied edge modes of quantum Hall phases, forming at the boundaries of two-dimensional (2D) electron systems, the nature of such interaction-induced changes has been elusive. Despite advances made using local probes, key experimental challenges persist: the lack of direct information about the internal structure of edge states on microscopic scales, and complications from edge disorder. Here, we use scanning tunneling microscopy (STM) to image pristine electrostatically defined quantum Hall edge states in graphene with high spatial resolution and demonstrate how correlations dictate the structures of edge channels on both magnetic and atomic length scales. For integer quantum Hall states in the zeroth Landau level, we show that interactions renormalize the edge velocity, dictate the spatial profile for copropagating modes, and induce unexpected edge valley polarization that differ from those of the bulk. While some of our findings can be understood by mean-field theory, others show breakdown of this picture, highlighting the roles of edge fluctuations and inter-channel couplings. We also extend our measurements to spatially resolve the edge state of fractional quantum Hall phases and detect spectroscopic signatures of interactions in this chiral Luttinger liquid. Furthermore, our study establishes STM as a promising tool for exploring edge physics of the rapidly expanding 2D topological phases, including newly realized fractional Chern insulators.

Electronic properties and materials↗
DOE OSTI2024

Increased enhancer–promoter interactions during developmental enhancer activation in mammals

Remote enhancers are thought to interact with their target promoters via physical proximity, yet the importance of this proximity for enhancer function remains unclear. Here, in this study, we investigate the three-dimensional (3D) conformation of enhancers during mammalian development by generating high-resolution tissue-resolved contact maps for nearly a thousand enhancers with characterized in vivo activities in ten murine embryonic tissues. Sixty-one percent of developmental enhancers bypass their neighboring genes, which are often marked by promoter CpG methylation. The majority of enhancers display tissue-specific 3D conformations, and both enhancer-promoter and enhancer-enhancer interactions are moderately but consistently increased upon enhancer activation in vivo. Less than 14% of enhancer-promoter interactions form stably across tissues; however, these invariant interactions form in the absence of the enhancer and are likely mediated by adjacent CTCF binding. Our results highlight the general importance of enhancer-promoter physical proximity for developmental gene activation in mammals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local level for dislocation transmission through grain boundaries remains challenging. Therefore, there have been many efforts to systematically generate datasets of dislocation-grain boundary interactions (DGI) via computational models such as molecular dynamics simulations. So far, most DGI datasets have focused only on the subset of nominal minimum-energy grain boundary structures, which limits their applicability, especially to materials processed far from equilibrium. We present a comprehensive database of dislocation-grain boundary interactions for edge, screw, and 60° mixed dislocation with 330 <110> and 257 <112> symmetric tilt grain boundaries (total of 587) in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable structures. The dataset contains the outcomes for 5234 unique interactions for various dislocation types, grain boundary structures, and applied shear stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A novel random forest approach to revealing interactions and controls on chlorophyll concentration and bacterial communities during coastal phytoplankton blooms

Abstract Increasing occurrence of harmful algal blooms across the land–water interface poses significant risks to coastal ecosystem structure and human health. Defining significant drivers and their interactive impacts on blooms allows for more effective analysis and identification of specific conditions supporting phytoplankton growth. A novel iterative Random Forests (iRF) machine-learning model was developed and applied to two example cases along the California coast to identify key stable interactions: (1) phytoplankton abundance in response to various drivers due to coastal conditions and land-sea nutrient fluxes, (2) microbial community structure during algal blooms. In Example 1, watershed derived nutrients were identified as the least significant interacting variable associated with Monterey Bay phytoplankton abundance. In Example 2, through iRF analysis of field-based 16S OTU bacterial community and algae datasets, we independently found stable interactions of prokaryote abundance patterns associated with phytoplankton abundance that have been previously identified in laboratory-based studies. Our study represents the first iRF application to marine algal blooms that helps to identify ocean, microbial, and terrestrial conditions that are considered dominant causal factors on bloom dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Electron energization dynamics in interaction of self-generated magnetic vortices in upstream of collisionless electron/ion shocks

Abstract Relativistic collisionless shocks are considered responsible for particle energization mechanisms leading to particle acceleration. While electron energization in shock front region of electron/ion collisionless shocks are the most studied, the mechanism of electron energization in interaction with self-generated magnetic vortices (MVs) in the upstream region is still unclear. We investigate electron energization mechanism in the upstream region of electron/ion relativistic collisionless shocks, using two dimensional particle-in-cell (PIC) simulations. We discuss mechanism of electron energization which takes place in the upstream region of the shock, where the counter stream particles interact with incoming flow. The energy gain of electrons happens during their interaction with evolving fields of self-generated magnetic vortices in this region. Three Fermi-like electron energization scenarios are discussed. Stochastic acceleration of electrons in interaction with fields of MV leads to anisotropic heating of fast electrons due to diffusion in the momentum space of electrons and, finally, synergetic effect of evolving fields of MVs leads to the formation of a power-law tail of supra-thermal particles.

Naseri, N.↗
DOE OSTI2020

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical–molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical–molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A “polarize-then-depolarize” (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. The examples suggest that this second generation uALMO-EDA is a useful tool for furthering one's understanding of both energetic and property changes associated with radical–molecule interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li + interactions and Li + transport mechanism

Localized high concentration electrolytes (LHCE) offer a viable dilution strategy for high concentration electrolytes (HCE) as the dilution process barely impacts the enhanced reductive/oxidative behavior of the HCE formulation but significantly lowers the overall viscosity and, in most cases, increases the ionic conductivity. On the other hand, experimental studies indicate that fluorinated ether electrolytes such as 1,1,2,2-tetrafluoroethylene 2,2,3,3-tetrafluoropropyl ether (TTE) help grow enhanced passivation layers on Ni-rich NMC cathodes. In this work, we study LHCE formulations based on lithium bis(fluorosulfonyl)imide (LiFSI), dimethyl carbonate (DMC), and TTE as the diluent. Here we use molecular dynamics methodologies, and Raman spectra measurements, to address to what extent the diluent content impacts the coordination behavior of the aggregated structures in the electrolyte and to evaluate the Li + transport properties under the influence of an external electric field. In contrast to other fluorinated ethers, we find that TTE interacts with Li + via fluorine atoms, partially limiting the DMC–Li + interactions hence altering the Li + solvation coordination. This competitive interaction with Li+ between the organic solvent and the TTE diluent influences the electrolyte's reductive/oxidative behavior. Nevertheless, the bonding strength of the Li + –F TTE is much weaker than those of the Li + –O DMC and Li + –OFSI – . Therefore, the existence of Li + –F TTE is in a transient state rather than in a steady state. These results provide plausible guiding rules for future dilution strategies of HCE electrolytes. We also demonstrate that Li + ions drift under the electric field's influence via repeated ion dissociation/association processes following a hopping conduction mechanism. Li + ions jump between aggregated networks where Li–O interactions dominate via diluent-enriched phases, a process in which the solvation shells temporarily mutate to a Li–F dominated coordination structure. We expect our results to contribute an improved atomic-level understanding of the solvation structure and dynamics of LHCE electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. While it is appropriate to compare the results of ab initio based many-body potentials directly to the electronic binding energies (D e 's), the pairwise additive ones are compared to the enthalpies at T = 298 K, ΔH(298 K), as the latter class of force fields are parametrized to reproduce enthalpies (implicitly accounting for zero-point energy corrections) rather than binding energies. We find that all pairwise additive potentials considered overestimate the reference ΔH values for the n = 2–25 clusters by >13%. For the water dimer (n = 2) in particular, the errors are in the range 83–119% for the pairwise additive potentials studied since these are based on an effective rather than the true 2-body interaction specifically designed as a means of partially accounting for the missing many-body terms. This stronger 2-body interaction is achieved by an enhanced monomer dipole moment that mimics its increase from the gas phase monomer to the condensed phase value. Indeed, for cluster sizes n ≥ 4 the percent deviations become slightly smaller (albeit all exceeding 13%). In contrast, we find that the many-body potentials perform more accurately in reproducing the electronic binding energies (D e 's) throughout the entire cluster range (n = 2–25), all reproducing the ab initio benchmark binding energies within ±7% of the respective CBS values. We further assess the ability of a subset of the many-body potentials (MB-UCB, q-AQUA, MB-pol, and TTM2.1-F) to also reproduce the magnitude of the ab initio many-body energy terms for water cluster sizes n = 7, 10, 16 and 17. The potentials show an overall good agreement with the available benchmark values. However, we identify characteristic differences upon comparing the many-body terms at both the ab initio-optimized geometries and the respective potential-optimized geometries to the reference ab initio values. Additionally, by applying this analysis to a wide range of cluster sizes, trends in the MBE of the potentials with increasing cluster size can be identified. Finally, in an attempt to draw a parallel between the pairwise additive and many-body potentials, we report the analysis of the individual molecular dipole moments for water clusters with 1 to ~4 solvation shells with the TTM2.1-F potential. We find that the internally solvated water molecules have in general a larger molecular dipole moment ranging from 2.6–3.0 D. This justifies the use of an enhanced, with respect to the gas-phase value, molecular dipole moment for the pairwise additive potentials, which is intended to fold in the many body terms into an effective (enhanced) pairwise interaction through the choice of the charges. These results have important implications for the development of future generations of efficient, transferable, and highly accurate classical interaction potentials in both the pairwise additive and many-body categories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Metal–support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis

Supported metal catalysts are essential to a plethora of processes in the chemical industry. The overall performance of these catalysts depends strongly on the interaction of adsorbates at the atomic level, which can be manipulated and controlled by the different constituents of the active material (i.e., support and active metal). The description of catalyst activity and the relationship between active constituent and the support, or metal–support interactions (MSI), in heterogeneous (thermo)catalysts is a complex phenomenon with multivariate (dependent and independent) contributions that are difficult to disentangle, both experimentally and theoretically. So-called “strong metal–support interactions” have been reported for several decades and summarized in excellent review articles. However, in recent years, there has been a proliferation of new findings related to atomically dispersed metal sites, metal oxide defects, and, for example, the generation and evolution of MSI under reaction conditions, which has led to the designation of (sub)classifications of MSI deserving to be critically and systematically evaluated. These include dynamic restructuring under alternating redox and reaction conditions, adsorbate-induced MSI, and evidence of strong interactions in oxide-supported metal oxide catalysts. Here, we review recent literature on MSI in oxide-supported metal particles to provide an up-to-date understanding of the underlying physicochemical principles that dominate the observed effects in supported metal atomic, cluster, and nanoparticle catalysts. Critical evaluation of different subclassifications of MSI is provided, along with discussions on the formation mechanisms, theoretical and characterization advances, and tuning strategies to manipulate catalytic reaction performance. We also provide a perspective on the future of the field, and we discuss the analysis of different MSI effects on catalysis quantitatively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Investigating PVC polymer–plasticizer interactions with atomistic MD simulations and potential of mean force calculations

For this work, atomistic molecular dynamics (MD) simulations coupled with potential of mean force (PMF) calculations were employed to investigate the interactions between PVC polymer chains containing 6–20 repeating units and various plasticizers, with the goal of identifying potential replacements for the toxic plasticizer di(2-ethylhexyl)phthalate (DEHP) used in blood bags. The selected plasticizers belong to various chemical families, such as orthophthalates, citrates, adipates, and the terephthalate DEHT. Both the polymer and the plasticizers lack ionizable groups, and their interactions are primarily governed by van der Waals and electrostatic forces. A model correlating PMF profiles with interaction forces was developed and validated across polyvinyl chloride (PVC) polymers of different lengths and all investigated plasticizers. This model provides insight into how structural variations in plasticizers influence their respective PMF values. The study ranks the investigated plasticizers based on binding affinity, identifying TOTM (tris(2-ethylhexyl) trimellitate, TEHTM), BTHC (butyryl trihexyl citrate, Citroflex B-6), ATHC (acetyl trihexyl citrate, Citroflex A-6, CA-6), and DEHT (bis(2-ethylhexyl)terephthalate, DOTP/DEHTP) as promising alternatives for further investigation. This comprehensive study encompasses PVC polymers of four different lengths and 14 plasticizers, with all data averaged over 30 independent simulations. The approach provides a deeper understanding of molecular interactions, enabling the tailoring of polymer–plasticizer systems for diverse applications, including extractables and leachables, with relevance spanning materials science to biomedical engineering, and also serves as a basis for developing coarse-grained simulation protocols. Overall, this study provides valuable insights for designing safer and more efficient plasticizer substitutes and is well supported by other studies.

Shet, Sai Athmeeya G. [Sri Sathya Sai Institute of↗