Range Electrostatic Interactions Research Articles

Step-wise ion hydration modeling of aqueous solutions of 1:1 acid neutral electrolytes at different temperatures

In a previous work, we showed that the current stepwise ion hydration framework was promising for modeling electrolyte activities at 298.15 K. Briefly, the model assumes that (1) ions are hydrated in solution and this hydration is governed by an equilibrium between the bound and free water, (2) the mean spherical approximation (MSA) models the long range electrostatic interactions in the solution sufficiently well, and (3) this solution behaves ideally. In this work, we continue developing this model by exploring its temperature dependence. MSA has no temperature-dependent adjustable parameters. The hydration equilibrium constants are temperature dependent due to non-zero enthalpy and specific heat of the hydration equilibrium. Their values were adjusted. The calculated osmotic coefficients from the model are in good agreement with measured values.

Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD

Acid-catalyzed alcohol dehydration is a key reaction step in biomass upgrading, kinetics of which are significantly affected by mixed aqueous solvents. Computational modeling can provide fundamental understanding of solvation effects in catalysis, and ultimately a predictive tool for optimizing reactivity and selectivity. We introduce a multiscale method that combines density functional theory (DFT) with classical molecular dynamics (MD) to investigate the effect of mixed solvents (water with DMSO/GVL/MeCN) on the kinetics of acid-catalyzed dehydration of t-butanol and fructose. We determine the thermodynamically stable form of the excess proton (i.e., the catalyst) in mixed solvents. In water/GVL and water/MeCN mixtures, the excess proton resides on a water cluster (H5O2+). In water/DMSO, it forms a DMSO-H3O+ cluster in a bulk water/DMSO mixture, but appears as H5O2+ when close to an alcohol reactant. We model the E1 dehydration mechanism on t-butanol and fructose with DFT, and subsequently solvate each reaction intermediate and transition state with MD. Reaction free energy profiles for the elementary steps are mapped out at different solvent compositions. Our predictions compare well to results of Mellmer et al. Nature Catalysis 2018, 1, 199–207 and Nature Communications 2019, 10, 1–10, for both AIMD-measured reaction free energy profiles and experimental rate constants. By decoupling the gas-phase and solvation free energies, our calculation provides a clear interpretation of the solvation effects on an absolute free energy scale, and furthermore deconvolutes these effects into intuitive short-range electronic and longer range electrostatic interactions. Furthermore, our approach reveals solvent structuring around the reaction intermediates and the transition state. Our scalable DFT/MD approach provides a potentially powerful tool to predict reaction kinetics in condensed phases as well as detailed structural and energetic understanding of solvation effects in catalysis.

Electrostatic interactions in twisted bilayer graphene

The effects of the long range electrostatic interaction in twisted bilayer graphene are described using the Hartree-Fock approximation. The results show a significant dependence of the band widths and shapes on electron filling, and the existence of broken symmetry phases at many densities, either valley/spin polarized, with broken sublattice symmetry, or both.

Study of short range and long range molecular interactions in binary liquid mixtures of N,N-dimethylformamide (DMF) and 1-propanol

In the present study precisely measured properties; static dielectric constant (ε0), refractive index (n) and density (ρ) of binary liquid mixtures of N,N-dimethylformamide (DMF) and 1-propanol (1-PN) have been used to determine linear correlation parameter (grr), mutual linear correlation parameter (gAB), excess Helmholtz free energy functions (ΔF) and excess molar polarization (ΔP). The dipolar contributions to these functions arising from long range electrostatic interaction, short range interaction between identical molecules and short range interaction between dissimilar molecules have been assessed separately. The excess thermodynamic functions calculated from the experimental data supports the formation of clusters with antiparallel or destructive angular correlation (β-clusters). The variation of excess static dielectric constant, excess refractive index and excess molar volume have been used to discuss the type, the strength and the nature of intermolecular interactions betweenconstituent species. Comparison of the predicted values of static dielectric constant and refractive index of the liquid mixtures using various mixing rules with the experimentally determined values have been assessed in terms of Average Percentage Deviation (APD).

Two-dimensional Bose-Hubbard model for helium on graphene

An exciting development in the field of correlated systems is the possibility of realizing two-dimensional (2D) phases of quantum matter. For a systems of bosons, an example of strong correlations manifesting themselves in a 2D environment is provided by helium adsorbed on graphene. We construct the effective Bose-Hubbard model for this system which involves hard-core bosons $(U\approx\infty)$, repulsive nearest-neighbor $(V>0)$ and small attractive $(V'<0)$ next-nearest neighbor interactions. The mapping onto the Bose-Hubbard model is accomplished by a variety of many-body techniques which take into account the strong He-He correlations on the scale of the graphene lattice spacing. Unlike the case of dilute ultracold atoms where interactions are effectively point-like, the detailed microscopic form of the short range electrostatic and long range dispersion interactions in the helium-graphene system are crucial for the emergent Bose-Hubbard description. The result places the ground state of the first layer of $^4$He adsorbed on graphene deep in the commensurate solid phase with $1/3$ of the sites on the dual triangular lattice occupied. Because the parameters of the effective Bose-Hubbard model are very sensitive to the exact lattice structure, this opens up an avenue to tune quantum phase transitions in this solid-state system.

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both cases the Immersed Boundary (IB) method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long range electrostatic interactions are computed by solving the Poisson equation, with short range corrections included using a novel immersed-boundary variant of the classical Particle-Particle Particle-Mesh (P3M) technique. Also included is a short range repulsive force based on the Weeks-Chandler-Andersen (WCA) potential. The new methodology is validated by comparison to Debye-H{\"u}ckel theory for ion-ion pair correlation functions, and Debye-H{\"u}ckel-Onsager theory for conductivity, including the Wein effect for strong electric fields. In each case good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles

To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of the classical Fast Multipole Method, result in a cost per Metropolis-Hastings step which grows in proportion to some positive power of the number of particles N in the system. This prohibitively large cost prevents accurate simulations of systems with a sizeable number of particles. Currently, large systems are often simulated by truncating the Coulomb potential which introduces uncontrollable systematic errors. In this paper we present a new multilevel method which reduces the computational complexity to O(log⁡(N)) per Metropolis-Hastings step, while maintaining errors which are comparable to direct Ewald summation. We show that compared to related previous work, our approach reduces the overall cost by better balancing time spent in the proposal- and acceptance- stages of each Metropolis-Hastings step. By simulating large systems with up to N=105 particles we demonstrate that our implementation is competitive with state-of-the-art MC packages and allows the simulation of very large systems of charged particles with accurate electrostatics.

The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study.

Redox reactions are crucial to biological processes that protect organisms against oxidative stress. Metalloenzymes, such as peroxidases which reduce excess reactive oxygen species into water, play a key role in detoxification mechanisms. Here we present the results of a polarizable QM/MM study of the reduction potential of the electron transfer heme in the cytochrome c peroxidase of Nitrosomonas europaea. We have found that environment polarization does not substantially affect the computed value of the redox potential. Particular attention has been given to analyzing the role of electrostatic interactions within the protein environment and the solvent on tuning the redox potential of the heme co-factor. We have found that the electrostatic interactions predominantly explain the fluctuations of the vertical ionization/attachment energies of the heme for the sampled configurations, and that the long range electrostatic interactions (up to 40 Å) contribute substantially to the absolute values of the vertical energy gaps.

The ENUF method-Ewald summation based on nonuniform fast Fourier transform: Implementation, parallelization, and application.

Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between charged particles constitute a prominent factor in determining structures and states of model systems. How to efficiently calculate electrostatic interactions in simulation systems subjected to partial or full periodic boundary conditions has been a grand challenging task. In the past decades, a large variety of computational schemes has been proposed, among which the Ewald summation method is the most reliable route to accurately deal with electrostatic interactions between charged particles in simulation systems. In addition, extensive efforts have been done to improve computational efficiencies of the Ewald summation based methods. Representative examples are approaches based on cutoffs, reaction fields, multi-poles, multi-grids, and particle-mesh schemes. We sketched an ENUF method, an abbreviation for the Ewald summation method based on the nonuniform fast Fourier transform technique, and have implemented this method in particle-based simulation packages to calculate electrostatic energies and forces at micro- and mesoscopic levels. Extensive computational studies of conformational properties of polyelectrolytes, dendrimer-membrane complexes, and ionic fluids demonstrated that the ENUF method and its derivatives conserve both energy and momentum to floating point accuracy, and exhibit a computational complexity of with optimal physical parameters. These ENUF based methods are attractive alternatives in molecular simulations where high accuracy and efficiency of simulation methods are needed to accelerate calculations of electrostatic interactions at extended spatiotemporal scales.

Atomistic simulation of the smectic a mesophase induced by halogen bond

Three mesogens formed by halogen bonds have been studied using molecular dynamics simulation at the atomistic level. These mesogens differ from each other by the length of an alkoxy chain. Experimentally, this difference in the molecular structure leads to different ranges of thermal stability of the smectic A (SmA) phase exhibited by the three mesogens. By running molecular dynamics simulation from an initially imposed SmA arrangement and increasing the temperature, we argue that differences in the range of thermal stability can be enlightened by reporting the behavior of the non-bonding electrostatic energies. We observe that both stronger long and short range electrostatic interactions are essential to induce the formation of a SmA phase over a relatively broad range of temperature. Such a protocol makes thus possible to unveil the relative range of thermal stability of mesophases prior to the synthesis of the molecules.

Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations

Oxide nanoparticle growth from vapor phase precursors occurs in high temperature aerosol reactors first via the formation of nanoclusters, which are nanometer-scale condensed-phase species composed of 101-102 atoms. The binding rate for nanoclusters, defined as the rate at which two nanoclusters collide with and stick to one another, is hence of interest in predicting nanoparticle size distribution functions in an aerosol. We have utilized molecular dynamics (MD) trajectory calculations to determine the homogeneous (equal-sized) and heterogeneous (disparate-sized) binding rate coefficients of SiO2 (silica) nanoclusters composed of 18, 144, and 333 atoms. MD trajectory calculations incorporated all-atom models of nanoclusters using a combined Born–Huggins–Mayer-Lennard-Jones potential model, which accounts for both short range interactions and electrostatic interactions. MD calculations were utilized to determine the binding probability as a function of both initial relative velocity and impact parameter; integration of the binding probability across impact parameter and relative velocity space yields the binding rate coefficient. MD trajectory calculations reveal that the most common type of encounters between nanoclusters leading to binding are grazing collisions, i.e. instances where collision would not occur without induced dipole potential influences. The resulting binding rate coefficients are found to be extremely weakly dependent on system temperature, which is in contrast to the use of rate coefficient models which are the product of a hard-sphere collision rate coefficient and a constant enhancement factor (leading to a rate coefficient proportional to the square root of temperature). Enhancement factors defined from MD trajectory calculations fall in the range of 3–9 as system temperature decreases from 1500 K to 300 K. Such large values suggest that potential interactions need to be considered when modeling oxide nanocluster growth in the gas phase.

Charge effects in water solution of a low generation sodium carboxylate terminated dendrimers

Dendrimers, a class of novel nano-sized materials characterized by a highly ramified structure and a relevant number of functional surface groups, represent a versatile platform for a wide range of nanotechnology applications. The number and characteristic of their modifiable surface groups strongly influence the solution properties as well as some relevant processes involved in molecular recognition, signal processing as well as for binding various targeting or guest molecules. Owing to these properties dendrimers have attracted the interest of the researchers in the development of new prototypes implicated in many technological applications. However, despite of their recent extensive studies, their colloidal stability in solution environment have been relatively less investigated. With the aim to furnish useful insight about the inter-dendrimer interaction in solution, a Small Angle X-ray Scattering (SAXS) structural investigation on the sodium carboxylate terminated (-COO-Na) generations G1.5 of poly(amidoamine) dendrimers in water solution has been performed. The presence of a pronounced interference peak in the SAXS spectra in a wide range of concentrations gives evidence of a long range electrostatic interaction which has been ascribed to the ionisation of the surface carboxylate terminal end-groups. The experimental inter-dendrimer structure factor S(q) has been analysed in the framework of liquid integral equation theory. From that, we derived an effective inter-particle interaction composed of a screened Coulombic plus hard-sphere repulsion potential, which allows the estimation of the dendrimer effective surface charge Z eff . The present analysis strongly supports the finding that colloidal stability and interaction of dendrimers in solution environment is strongly influenced by charge effects.

Thermodynamic modeling of the water – Nitric acid – Rare earth nitrate systems

An excess Gibbs energy model describing the properties of aqueous electrolyte solutions, mixed solvent electrolyte systems and nonelectrolyte systems, has been developed. The suggested electrolyte version of the Generalized Local Composition Model (eGLCM) contains three contributions to the excess Gibbs energy: a long–range electrostatic interaction term represented by the modified Pitzer-Debye-Hückel equation, which takes into account concentration dependence of the solution dielectric permittivity, the contribution of the short–range interaction between all the species, represented by the GLCM model, and the middle–range interaction term responsible for interactions involving charged species that are not explained by the long–range term. The developed model is applicable over a whole concentration range, from pure water to saturation and fused salts. The water – nitric acid system, 15 water – rare earth element nitrate systems (Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) and eight water – nitric acid – REE nitrate systems (Y, La, Ce, Pr, Nd, Sm, Eu and Gd) have been modeled with the proposed electrolyte version of the Generalized Local Composition Model at 25 °C, using experimental data on both the vapor – liquid (VLE) and solid – liquid (SLE) equilibria, in a concentration range from dilute solutions to saturation. SLE data in the ternary systems were critically reviewed and correlated with the thermodynamic properties of the solutions.

Modulating the Effect of Electrostatic Steering for Protein‐Protein Interactions via Circular Permutation

Assembly of protein complexes proceeds via nonspecific encounter complexes whose formation is facilitated by long range electrostatic interactions. Mutation of charged residues and change of salt concentration are two strategies widely applied to modulate the effect of electrostatic steering. Furthermore, electrostatic interactions between two proteins may be also influenced by their conformations. Consequently, the electrostatic steering effect during binding of an unfolded protein to its target may be different from that during binding of a folded protein to its target. In this study, we employed sequence circular permutation and molecular dynamics simulations to investigate the influence of protein conformation on the encounter process. We used the well‐studied barnase/barstar complex as a model system and the coarse‐grained structure‐based Gō‐model and Debye‐Hückel function to describe interactions. Binding simulations were performed at two different temperatures such that the WT and permutated barnase were folded at the lower temperature and they were unfolded at the higher temperature. The ensembles of encounter complex and the binding rate constants were analyzed for WT barnase as well as seven permutants. Our results showed that the ensembles of encounter complex of the unfolded barnase were much diverse than those of the folded barnase. We also found that circular permutation modified the structure ensemble of unfolded barnase, resulting in difference among their ensembles of encounter complex and binding rates. Our results suggest that the protein binding process can be engineered by modulating the protein conformation ensemble.Support or Funding InformationThis work was supported by National Natural Science Foundation of China (Grant number: 21603121) and Hubei University of Technology.This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal.

Modeling of CO2 solubility in aqueous alkanolamine solutions with an extended UMR-PRU model

The phase and chemical equilibria in aqueous alkanolamine solutions containing CO2 is examined in this work. The alkanolamines considered are monoethanolamine (MEA), methyldiethanolamine (MDEA), as well as blends of these two amines. For the vapor-liquid equilibrium calculations, the UMR-PRU model has been extended by incorporating the extended UNIQUAC activity coefficient model to account for the long range electrostatic interactions. The parameters of the UMR-PRU model are either taken from the literature, when available, or determined in this work through fitting vapor-liquid equilibrium experimental data. Very satisfactory results are obtained in all cases examined, which are similar or better than those obtained by other models proposed in the literature, indicating that the UMR-PRU model is able to accurately describe the phase and chemical equilibria in aqueous solutions of alkanolamines and carbon dioxide.

Barriers in Decoding the Complexity of Zeolite Formation

In the context of quantum chemical programs conductor-like screening models have become popular to describe long range electrostatic interactions between solutes and solvent which is also affecting the theory formation of synthesis of zeolites. But if synthesis parameters are taken into account, nucleation of zeolites gives rise to a restriction explaining the synthesis process in detail by modeling. This is supported by the fact that processes in front of crystallization are to a large extent depending on intermediates which are competing and mostly are directed by pH-values. It should provide clues as to whether the correlation between dependant and independent variables on the synthesis process is of monocausal order or superimposed by parameters. Seen from that point of view it is striking to handle the process of zeolitization strictly in monocausal order as exemplarily shown by variation of Na2O and H2O in the synthesis mixture.

Two (5,5)-connected isomeric frameworks as highly selective and sensitive photoluminescent probes of nitroaromatics

Herein we report the first two (5,5)-connected isomeric frameworks, namely, (Me2NH2)[Zn2L(H2O)]·3.5DMF (1) and (Me2NH2) [Zn2L(H2O)]·6DMF·4H2O (2) (DMF = dimethylformamide, H5L = 5,5′-(6-(4-carboxyphenylamino)-1,3,5-triazine-2,4-diyldiimino) diisophthalic acid), obtained via assembly reactions between Zn2+ and a semi-rigid pentacarboxylate ligand (L5−). Single-crystal X-ray diffraction analyses reveal that both compounds are three dimensional metal–organic frameworks (MOFs) built of the same {Zn2(CO2)5} molecular building blocks (MBBs) and L5− ligands but have different topologies (point symbols of (44·66) and (46·64)(46·64) for 1 and 2, respectively). The mechanisms of the selective and efficient quenching of their photoluminescence (PL) by a series of nitroaromatic (NACs) solutions could be explained by electron transfer, long range energy transfer and/or electrostatic interactions. Remarkably, 1 and 2 can impressively detect the concentrations of dinoseb in solutions down to 0.09 and 0.11 ppm, respectively. Their PL could also be quenched by nitrobenzene (NB) and 4-nitrotoluene (4-NT) vapors, and the emission from 2 can be more quickly quenched than that from 1 possibly due to 2's larger pores and faster uptake of NAC vapors. 1 and 2 demonstrate significantly better performances than the two previously reported 4-connected MOFs using Zn2+ and a ligand isomeric to L5− in detecting NACs in both suspension and vapour mainly due to the ligands' different LUMOs and arrangements of carboxylate groups (L. Di, J. J. Zhang, S. Q. Liu, J. Ni, H. Zhou and Y. J. Sun, Cryst. Growth Des., 2016, 16, 4539). This work sheds light on not only understanding of the formation of framework isomers but also the development of MOF-based NAC probes with better performances via judicious selection of suitable ligands.

Adsorption of alkali and alkaline earth metal atoms and dimers on monolayer germanium carbide

First-principles plane wave calculations have been performed to study the adsorption of alkali and alkaline earth metals on monolayer germanium carbide (GeC). We found that the favourable adsorption sites on GeC sheet for single alkali and alkaline earth adatoms are generally different from graphene or germanene. Among them, Mg, Na and their dimers have weakly bounded to GeC due to their closed valence electron shells, so they may have high mobility on GeC. Two different levels of adatom coverage ( and ) have been investigated and we concluded that different electronic structures and magnetic moments for both coverages owing to alkali and alkaline earth atoms have long range electrostatic interactions. Lithium atom prefers to adsorbed on hollow site similar to other group-IV monolayers and the adsorption results in metallisation of GeC instead of semiconducting behaviour. Na and K adsorption can induce 1 total magnetic moment on GeC structures and they have shown semiconductor property which may have potential use in spintronic devices. We also showed that alkali or alkaline earth metal atoms can form dimer on GeC sheet. Calculated adsorption energies suggest that clustering of alkali and alkaline earth atoms is energetically favourable. All dimer adsorbed GeC systems have nonmagnetic semiconductor property with varying band gaps from 0.391 to 1.311 eV which are very suitable values for various device applications.

Cytoplasmic dynein binding, run length, and velocity are guided by long-range electrostatic interactions.

Dyneins are important molecular motors involved in many essential biological processes, including cargo transport along microtubules, mitosis, and in cilia. Dynein motility involves the coupling of microtubule binding and unbinding to a change in the configuration of the linker domain induced by ATP hydrolysis, which occur some 25 nm apart. This leaves the accuracy of dynein stepping relatively inaccurate and susceptible to thermal noise. Using multi-scale modeling with a computational focusing technique, we demonstrate that the microtubule forms an electrostatic funnel that guides the dynein’s microtubule binding domain (MTBD) as it finally docks to the precise, keyed binding location on the microtubule. Furthermore, we demonstrate that electrostatic component of the MTBD’s binding free energy is linearly correlated with the velocity and run length of dynein, and we use this linearity to predict the effect of mutating each glutamic and aspartic acid located in MTBD domain to alanine. Lastly, we show that the binding of dynein to the microtubule is associated with conformational changes involving several helices, and we localize flexible hinge points within the stalk helices. Taken all together, we demonstrate that long range electrostatic interactions bring a level of precision to an otherwise noisy dynein stepping process.

A Molecular Dynamics Study of Graphene Oxide /Sulfur Composite Cathodes for Lithium-Sulfur Batteries

Lithium – sulfur (Li-S) battery, with highest predicted theoretical capacity of ~1675 mAh/g, is a promising technology meeting the demands of next-generation electric vehicles. Abundance of sulfur and environmental friendliness are major factors that make Li-S batteries interesting and important. However, Li-S battery is plagued by its own limitations, which include low electrical conductivity of pure sulfur cathode and loss of active material due to dissolution of intermediate polysulfides from the cathode during reduction reactions. These factors limit the performance of Li-S batteries. Developing superior cathode structures to mitigate these problems has been the major focus of research in recent times. Carbon-based materials such as fibers, nanospheres and nanotubes embedded with sulfur are being explored as cathodes for Li-S batteries. In particular, graphene, which has superior electrical conductivity and mechanical flexibility, has been studied as potential candidate for cathodes and cathode supports in Li-S batteries. However, economical synthesis of pure graphene is a major hurdle for their use in commercially-viable Li-S batteries. Graphene oxide – sulfur composite based structures are viable alternatives that could provide required electrical conductivity, based on the concentration of functional groups (epoxy and hydroxyl). Additionally, graphene oxides are believed to act like anchors to sulfur/polysulfides particles and help reduce their dissolution, leading to significantly improved performance of Li-S batteries. However, leveraging the advantages of enhanced electrical conductivity and reduced polysulfide shuttle requires tuning of the functional groups present in the graphene oxide. In an effort to determine the most favorable graphene oxide structure, we performed molecular dynamics (MD) simulations to calculate the mobility of polysulfide species in the vicinity of different graphene oxide structures with varying concentration of functional groups. Diffusion coefficients of polysulfides were calculated along the surface of these graphene oxide sheets using MD simulations. Initially graphene oxide sheets with pure epoxy and hydroxyl functional groups were simulated. Partial charge on carbon atoms in graphene oxide with epoxy and hydroxyl groups were evaluated from the optimized structures obtained using Density Functional Theory (DFT) calculations. Bond, angle and dihedral parameters along with partial charges on sulfur particles in polysulfides S8 2- were evaluated from the optimized structure using DFT. A standard electrolyte DME – DOL in 1:1 v/v ratio, modeled using OPLS force filed parameters, was used in all the MD simulations. The density of equilibrated solvent was within 5% of the experimental value. A system comprising graphene oxide solvated with electrolyte containing polysulfides was simulated at 300K. Overall charge neutrality of the system was maintained by incorporating counter ions, while using specific strategy to screen out long range electrostatic interactions between the polysulfides and counter ions. The surface diffusion coefficients of polysulfide was evaluated in the vicinity of graphene oxide and compared to that near pure graphene. Our simulations evaluated the effectiveness of various groups in reducing dissolution of polysulfides. The concentration of polysulfides in the vicinity of the graphene/graphene oxide structures tend to increase from graphene to graphene oxide with pure epoxy groups and maximizes for graphene oxide with pure hydroxyl functional groups. The relatively greater binding of polysulfides to graphene oxide structures leads to reduced surface diffusion coefficients for polysulfides on graphene oxide compared to that near graphene interfaces.