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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.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Substituent and Heteroatom Effects on π–π Interactions: Evidence That Parallel-Displaced π-Stacking is Not Driven by Quadrupolar Electrostatics

Stacking interactions are a recurring motif in supramolecular chemistry and biochemistry, where a persistent theme is a preference for parallel-displaced aromatic rings rather than face-to-face π-stacking. This is usually explained in terms of quadrupole–quadrupole interactions between the arene moieties but that interpretation is inconsistent with accurate calculations, which reveal that the quadrupolar picture is qualitatively wrong. At typical π-stacking distances, quadrupolar electrostatics may differ in sign from an exact calculation based on charge densities of the interacting arenes. We apply symmetry-adapted perturbation theory to dimers composed of substituted benzene and various aromatic heterocycles, which display a wide range of electrostatic interactions, and we investigate the interplay of Pauli repulsion, dispersion, and electrostatics as it pertains to parallel-displaced π-stacking. Profiles of energy components along cofacial slip-stacking coordinates support a prominent role for the “van der Waals model” (dispersion in competition with Pauli repulsion), even for polar monomers where electrostatic interactions are significant. While electrostatic interactions are necessary to explain the optimal face-to-face π-stacking distance and to account for the relative orientation of one polar arene with respect to another, we find no evidence to support continued invocation of quadrupolar electrostatics as a basis for π-stacking. Our results suggest that a driving force for offset-stacking exists even in the absence of electrostatic interactions. Consequently, tuning electrostatics via functionalization does not guarantee that slip-stacking can be avoided. This has implications for rational design of soft materials and other supramolecular architectures.

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

Interfacial Adhesion Mechanism of Anionic Polyelectrolyte Brushes Induced by Oppositely Charged Macromolecular Counterions

Abstract Polyelectrolyte brushes are widely used as model systems for investigating electrostatic interactions at soft interfaces and to achieve exceptional lubrication properties. Previous studies have primarily focused on their behavior in the presence of multivalent counterions, which induce brush collapse, ionic crosslinking, and pronounced changes in interfacial structures. However, interactions between polyelectrolyte brushes and oppositely charged macromolecular counterions, such as polycations, remain poorly understood. Here, we prepare well-defined polystyrene sulfonate (PSS) brushes fabricated via surface-initiated grafting and employ surface forces apparatus measurements to investigate their interactions with oppositely charged polycations. In contrast to multivalent ions, polycations do not induce noticeable brush collapse, but instead generate significant adhesion between symmetric PSS brush layers. This adhesion increases with both contact time and applied load, eventually reaching a steady plateau, indicating that the interaction is governed not simply by electrostatic screening but by the gradual formation of polycation-mediated bridging under confinement. Furthermore, the introduction of monovalent Na+ ions disrupts the adhesive interaction even at very low concentrations, suggesting that the bridging function of the adsorbed polycation is highly sensitive to competitive ionic screening. In comparison, measurements with trivalent counterions reveal the expected brush collapse behavior but minimal dependence of adhesion on contact time, highlighting a clear mechanistic distinction from the polymeric counterion case. Collectively, these results demonstrate that molecular size, configurational restriction, and confinement-induced rearrangement, rather than charge valency alone, govern the interaction behavior of macromolecular counterions at brush interfaces. This work provides new insight into the molecular origins of adhesion and the regulation of interfacial interactions in charged polymer brush systems.

Park, Jinwoo [Argonne National Laboratory , , , ,;↗
DOE OSTI2025

Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water–Air Interface

Per- and polyfluoroalkyl substances (PFAS)--so-called “forever chemicals”--contaminate the drinking water of about 100 million people in the U.S. alone and are inefficiently removed by standard treatment techniques. A key property of these compounds that underlies their fate and transport and the efficacy of several promising remediation approaches is that they accumulate at the water−air interface. This phenomenon remains incompletely understood, particularly under conditions relevant to natural and treatment systems where water−air interfaces often carry significant loads of other organic contaminants or natural organic matter. To understand the impact of organic loading on PFAS adsorption, we carried out molecular dynamics simulations of PFAS at varying interfacial densities. We find that adsorbed PFAS form strong mutual interactions (attraction between perfluoroalkyl chains and electrostatic interactions among charged head groups) that give rise to ordered interfacial coatings. Furthermore, these interactions often involve near-cancellation of hydrophobic attraction and Coulomb repulsion. Our findings explain an apparent paradox whereby PFAS adsorption isotherms often suggest minimal mutual interactions while simultaneously displaying a high sensitivity to the composition and density of interfacial coatings. Consideration of the compounds present with PFAS at the interface has the potential to allow for more accurate predictions of fate and transport and the design of more efficient remediation approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Unravelling the Glycan Code: Molecular Dynamics and Quantum Chemistry Reveal How O-Glycan Functional Groups Govern OgpA Selectivity in Mucin Degradation by Akkermansia muciniphila

Mucins, heavily O-glycosylated glycoproteins, are a key component of mucus, and certain gut microbiota, including Akkermansia muciniphila , can utilise mucin glycans as a carbon source. Akkermansia muciniphila produces the O-glycopeptidase enzyme OgpA, which cleaves peptide bonds at the N-terminus of serine (Ser) or threonine (Thr) residues carrying O-glycan substitutions, with selectivity influenced by the O-glycan functional groups. Using molecular dynamics (MD) simulations and quantum chemistry calculations, we explored how different O-glycan groups affect OgpA's selectivity. Our results show that peptides bind to the enzyme via hydrogen bonds, π–π interactions, van der Waals forces and electrostatic interactions, with key residues, including Tyr90, Val138, Gly176, Tyr210 and Glu91, playing important roles. The primary determinant of selectivity is the interaction between the peptide's functional group and the enzyme's binding cavity, while peptide–enzyme interface interactions are secondary. Quantum chemistry calculations reveal that OgpA prefers peptides with a lower electrophilic character. This study provides new insights into mucin degradation by gut microbiota enzymes, advancing our understanding of this critical biological process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Electrostatic Charging of the Lunar Surface

Lunar regolith dust particles accumulate charge and interact electrostatically with rover wheels, astronaut boots, and equipment. We have developed instrumentation for in situ measurements of the electrostatic charge developed by the interactions of lunar regolith dust with the space-rated materials on these devices. This instrument is also capable of measuring the distribution of electric fields on or near the lunar surface and the ion currents present near the lunar surface. We also report on our efforts to characterize the charging behavior of lunar dust in low gravity environments. This behavior is nonintuitive due to complex interactions between individual dust grains. We are developing an experiment to study this interaction in a microgravity vacuum environment. Better understanding of this interaction will allow for improved dust mitigation on the lunar surface.

electrostatics↗
NASA NTRSDate not supplied

Electrostatic charging of the lunar regolith

Lunar regolith dust particles accumulate charge and interact electrostatically with rover wheels, astronaut boots, and equipment. We have developed instrumentation for in situ measurements of the electrostatic charge developed by the interactions of lunar regolith dust with the space-rated materials on these devices. This instrument is also capable of measuring the distribution of electric fields on or near the lunar surface and the ion currents present near the lunar surface. We also report on our efforts to characterize the charging behavior of lunar dust in low gravity environments. This behavior is nonintuitive due to complex interactions between individual dust grains. We are developing an experiment to study this interaction in a microgravity vacuum environment. Better understanding of this interaction will allow for improved dust mitigation on the lunar surface.

electrostatics↗
NASA NTRS1991

Structural investigation of protein kinase C inhibitors

The phospholipid and Ca2+ dependent protein kinase (PKC) plays an essential role in a variety of cellular events. Inhibition of PKC was shown to arrest growth in tumor cell cultures making it a target for possible antitumor therapy. Calphostins are potent inhibitors of PKC with high affinity for the enzyme regulatory site. Structural characteristics of calphostins, which confer the inhibitory activity, are investigated by comparing their optimized structures with the existing models for PKC activation. The resulting model of inhibitory activity assumes interaction with two out of the three electrostatic interaction sites postulated for activators. The model shows two sites of hydrophobic interaction and enables the inhibitory activity of gossypol to be accounted for.

NASA Discipline Exobiology↗
DOE OSTI2025

Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands

The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with softdonor ligands. Specifically, the [An(C 6 Me 6 )(BH 4 ) 3 ] complexes (An = U, Np, and Pu) and their reduced congeners are studied. Density functional theory (DFT) shows that the metal–ligand interactions in the neutral complexes are governed by electrostatic interactions. Both DFT and complete active space (CASSCF) results show that as one moves from U to Pu, the 5f-orbitals are stabilized leading to a poorer energy match with the ligand orbitals. This contributes to progressively weaker metal-arene and metal-borohydride interactions across the series due to a decrease in energy-driven covalency. A reduction in orbital contributions to bonding is obtained for the transuranium-arene interactions as well. Upon reduction, the arene is reduced, forming a δ-bond. This causes the An–arene distances to contract by 0.1–0.2 Å compared to the neutral complexes. The ground state is assigned as the intermediate-spin state where the arene radical is antiferromagnetically coupled to the metal-centered f-electrons in Np and Pu. On the other hand, the ferromagnetically and antiferromagnetically coupled states are close in energy in the uranium complex, but do not mix when spin– orbit coupling is included using a state-interaction approach (SO-CASPT2). The population of the CASSCF δ*-antibonding natural orbital increases from U to Pu consistent with the increased An–arene distances, weaker interactions, and decreasing covalency across the series. Although the An–B distance increases by ca. 0.06 Å upon reduction, both the neutral and reduced species involve an An(III)–borohydride bond and as such are qualitatively similar. The Np complexes can be assigned to have slightly weaker bonding than the uranium analogs but are overall “uranium-like”. The Pu complexes are predicted to have less covalent contributions to bonding in both the Pu–arene and Pu–borohydride interactions; however, the Pu–arene interaction is predicted to be particularly weak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

NASA Program Exobiology↗
NASA NTRS2000

Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.

Darve, Eric↗
NASA NTRS2018

Is Water Necessary for Life?

The universality of water as the solvent for life is usually justified by its role in supporting the rich organic chemistry. It has been pointed out, however, that even richer synthetic chemistry is possible in other organic solvents. Does it mean that water is not necessary for life? Here, other, essential criteria for solvent for life that have not been sufficiently considered are discussed. In biological systems, complex molecules are not only constantly synthesized but also degraded. Solvent-mediated degradation is essential for regulating cell content, preventing overcrowding and allowing for recycling organic material. Achieving a balance between synthetic and degradative processes is facile in water, but not in many other organic liquids. Thus, the so-called “water paradox” according to which water is both necessary to life and toxic to biopolymer synthesis might not be paradoxical at all. The machinery of life is based on non-covalent interactions that do not involve making or breaking chemical bonds. Their strength needs to be properly tuned. If they are too weak, there might be undesired response to natural fluctuations of physical or chemical parameters. If they are too strong, the kinetics and energetics of cellular processes could adversely influenced. The solvent must allow for balancing these interactions, which provides strong, universal constraints on the medium for life. Water influences non-covalent interactions mainly by two mechanisms. First, it reduces strong, electrostatic interactions between molecules, chemical groups or atoms carrying electric charge or dipole. Second, it induces the hydrophobic effect, the tendency to remove non-polar (hydrophobic) molecules and groups from direct contact with aqueous solution and, instead, interact with each other. In living systems, the hydrophobic effect is largely responsible for self-organization of molecules to more complex structures, such as aggregation of lipid molecules to form biological membranes and protein folding. Water exists as stable liquid in a large temperature range, and the hydrophobic effects are a consequence of the temperature insensitivity of essential properties of its liquid state. In summary, water accomplishes an amazing feat – it reduces strong interactions between dissolved species and simultaneously increases the strength of weak interactions, bringing all of them to the right range. Once we consider not only synthetic capabilities but also other required traits of the solvent for life, no viable alternative to water is currently known.

Life↗
NASA NTRS2012

Is Water a Universal Solvent for Life?

There are strong reasons to believe that the laws, principles and constraints of physics and chemistry are universal. It is much less clear how this universality translates into our understanding of the origins of life. Conventionally, discussions of this topic focus on chemistry that must be sufficiently rich to seed life. Although this is clearly a prerequisite for the emergence of living systems, I propose to focus instead on self-organization of matter into functional structures capable of reproduction, evolution and responding to environmental changes. In biology, most essential functions are largely mediated by noncovalent interactions (interactions that do not involve making or breaking chemical bonds). Forming chemical bonds is only a small part of what living systems do. There are specific implications of this point of view for universality. I will concentrate on one of these implications. Strength of non-covalent interactions must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. This balance, however, is not a natural property of complex chemical systems. Instead, it has to be achieved with the aid of an appropriate solvent for life. In particular, potential solvents for life must be characterized by a high dielectric constant to ensure solubility of polar species and sufficient flexibility of biological structures stabilized by electrostatic interactions. Among these solvents, water exhibits a remarkable trait that it also promotes solvophobic (hydrophobic) interactions between non-polar species, typically manifested by a tendency of these species to aggregate and minimize their contacts with the aqueous solvent. Hydrophobic interactions are responsible, at least in part, for many self-organization phenomena in biological systems, such as the formation of cellular boundary structures or protein folding. Strengths of electrostatic and hydrophobic interactions are similar and can be balanced over a wide range of temperatures, which considerably increases the repertoire of interactions that can be used to modulate biological functions. Some properties of water, e.g. its chemical activity against polymerization reactions, are considered as unfavorable to life. In actuality, this might be a favorable trait because life requires a balance between constructive and destructive processes. For example, molecules synthesized in response to specific conditions must be degraded once these conditions change. Otherwise regulation of biological processes would be virtually impossible. Water might not be the only liquid with favorable properties for supporting life. It has been proposed that formamide, which might be present elsewhere in the universe in sufficient quantities to warrant interest, could be a potential alternative to water for the origin of life. However, this will remain highly hypothetical until it is demonstrated in further studies on its physical, chemical and biological properties it is capable of mediating self-organization of matter and providing proper balance between different types of non-covalent interactions.

Pohorill, Andrew↗
DOE OSTI2024

Influence of shape on crystal structure and optical properties of heterocyclic conjugated molecules

Organic optoelectronics are increasingly important due to their tunablilty, flexibility, and solution processability. Tuning optical properties of these materials as solids relies on the balance of weak non-covalent interactions that dictate crystal structure, but are difficult to predict. Our research aims to improve our understanding of how electrostatic interactions can direct and facilitate intramolecular interactions that dictate emergent properties of crystalline materials. This paper focuses on exploring how multi-fused thiophene ring systems that are popular in modern organic optoelectronic materials impact intramolecular interactions, while also investigating the role of molecular shape. In these examples, the shape of heterocyclic systems correlate with the crystal structures: while the bent heterocyclics show no discrete and discernable intramolecular interactions, those with bent shapes interact cofacially with one of the electron poor ArF pendants by twisting the arylene ethynylene backbone. Two of the control molecules, which bear non-fluorinated benzyl ester substituents, show intramolecular edge-face interactions, and several of these molecules show clear polymorphic behavior. Furthermore, these findings further our understanding of how discrete interactions can be altered not only by electrostatics, but also by shape, allowing for increasingly nuanced control over the crystal structures and optical properties of optoelectronic materials.

Guzmán, Elisa↗
NASA NTRS1994

Computing Plasma Interactions Of A Spacecraft

NASCAP/LEO (NASA Spacecraft Charging Analyzer Program for Low Earth Orbit) implements collection of mathematical models and algorithms designed to study electrostatic interaction between cold, dense plasma and spacecraft surfaces. Computes variety of electrostatic, plasma, and flow effects. Appropriate for conditions in which temperature of plasma small in comparison with spacecraft-generated potentials and Debye screening length short in comparison with dimensions of spacecraft. Related NASCAP/GEO (LEW-12973) code (NASA Charging Analyzer Program for Geosynchronous Orbit, denoted as NASCAP) appropriate for conditions which spacecraft differential potentials result from interactions with hot plasma and Debye screening length larger than dimensions of spacecraft. Object-definition portion of NASCAP/GEO code provided as part of package. NASCAP/LEO written in FORTRAN 77 and C language.

Mandell, M. J.↗
DOE OSTI2025

Solvent‐Phobic and Ionophilic Carboxylated Polythiophene Layer for Fluoride‐Rich Cathode Electrolyte Interphase

Abstract One focal area of contemporary organic mixed ionic‐electronic conductor (OMIEC) research relates to utilization of dual‐conductive properties to enhance the ion/electron transfer kinetics for energy storage applications. Insight regarding OMIEC response toward the electrolyte anion and solvent used in lithium‐ion batteries (LIBs), however, is limited. Here, for the first time, the solvent‐phobic and ionophilic (SP‐IP) properties of the OMIEC, poly[3‐(potassium‐4‐butanoate)thiophene‐2,5‐diyl] (P3KBT), are revealed through comprehensive evaluation and characterization. The solvent‐phobic characteristics arise from the cooperation of dispersive interaction, polar interaction, and hydrogen‐bonding between P3KBT and electrolyte solvent. The ionophilic nature is driven by electrostatic interactions between P3KBT side chain carboxylate groups and LiPF 6 , and the reversible electrochemical doping/de‐doping of the polythiophene backbone with PF 6 ⁻ . The SP‐IP properties induce formation of a LiF‐ rich , Li 2 CO 3 ‐ limited cathode electrolyte interphase (CEI) layer when a P3KBT coating layer is applied to the active material surface, significantly improving half‐cell life to over 1500 cycles at 2C.

Ren, Haoze [Department of Chemical and Bimolecular↗
NASA NTRS1987

Decay of electrostatic hydrogen cyclotron waves into ion acoustic modes in auroral field lines

The coherent three-wave decay of a linearly unstable electrostatic hydrogen cyclotron (EHC) wave into stable EHC and ion acoustic modes is considered. The general problem of the three weakly interacting electrostatic normal modes in a Maxwellian plasma is discussed. EHC is examined in a fluid description, and the results are used to guide a similar study in a Vlasov plasma system intended to model the aurora acceleration region parameters. The time dependence of the decay in a simple three-wave interaction is presented in order to show how wave saturation can arise.

Bergmann, R.↗
NASA NTRSDate not supplied

Implementation of Charged Particle Behavior in Discrete Element Method (DEM) Simulations

Lunar landers will agitate the surface of the Moon with an exhaust plume during descent which will, due to the particulate nature of the lunar regolith, loosen and eject grains from the surface. This ejection is not only coupled with the charged plume gas, but also results in significant particle-particle interactions. Settling of these grains after plume effects have subsided takes much longer than expected in a ballistic trajectory. The prevailing hypothesis attributes this behavior to the accumulated charge on the particles. We are thus developing a discrete element method (DEM) approach to explore these charged particle interactions on the lunar surface. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Improved for General Granular and Granular Heat Transfer Simulations (LIGGGHTS) software package provides a DEM modeling framework for granular interactions. It includes many complexities such as non-spherical particle shapes, cohesion and frictional forces, and heat transfer, but has no provision for inter-particle electrostatic forces and charge transfer that are important to examine in the lunar environment. In this work, a standard Coulomb potential and a Yukawa potential are integrated into the LIGGGHTS framework to provide a basis for particle-particle electrostatic interactions, as well as a gravitational potential to enable inter-grain gravitational interactions. A preliminary approach to charge transfer between grains incorporating properties such as work function and electrical conductivity to the library of available material characteristics will be presented. Several scenarios have been simulated that include charged particle interactions within a diffuse granular gas, settling of charged grains into a regolith bed, sliding of granular material along an incline, and vibration of settled grains to produce a behavior similar to fluidization. There are numerous challenges to incorporate realistic interactions between complex lunar particles. Currently, grains are modeled to behave as if the entirety of the charge acts at the center of mass, such as conductors with spherical symmetry and insulators with homogeneously distributed charge. We are developing improvements that will include the use of non-spherical particle geometries, as well as reasonable approximations of insulating/dielectric materials that have non-uniform charge distributions. The cases simulated thus far will be examined in a relevant environment within a vacuum chamber to validate the simulations. These simulations will be bounded by experiments utilizing high-speed camera observations of the motion for validation. The grains in the experiment will exchange charge during their motion and this can be quantified by collection within a charge measurement device such as a Faraday cup. Such a device may be modeled within the software by defining an integration region and computing the contained charge as a function of simulation time, allowing for side-by-side comparison of simulated and measured bulk charging results. Any differences will be reconciled by updating the mathematical mechanisms described within the simulation suite. Successfully combining results from experiments within a relevant environment into the LIGGGHTS framework will improve modeling of the charged grain dynamics experienced on the Moon to provide insights into dust behavior for future lunar exploration missions.

Electrostatics↗