Postcombustion carbon capture provides a high-potential pathway to reduce anthropogenic CO2 emissions in the short term. In this respect, nanoporous materials, such as covalent organic frameworks (COFs), offer promising platform adsorbent beds. However, due modular nature of COFs, an almost unlimited number structures can possibly be synthesized. To efficiently identify materials and reveal performance trends within COF material space, we present computational high-throughput screening...

We investigate the initial stages of hen egg-white lysozyme (HEWL) adsorption at a charged solid interface using Brownian Dynamics simulation. The protein is modeled atomistic level and surface represented by planar array positively sites. Adsorption reactions are simulated neutral pH low high salt concentrations. find that HEWL, which has net positive charge, can adsorb onto surface. results consistent with an electrostatically driven process. While orientational distribution adsorbed...

Nanoporous materials in the form of metal-organic frameworks such as zeolitic imidazolate framework-8 (ZIF-8) are promising membrane for separation hydrocarbon mixtures. To compute adsorption isotherms adsorbents, grand canonical Monte Carlo simulations have proven to be very useful. The quality these depends on accuracy adsorbate-adsorbent interactions, which mostly described using force fields owing their low computational cost. However, field predictions uptake often show discrepancies...

Molecular dynamics simulations of translational motion isolated prolate ellipsoids in the sea spheres have been carried out for several different values aspect ratio (κ), obtained by changing either length or diameter ellipsoids, at solvent densities. The interaction among is given Lennard-Jones pair potential while that between and a modified Gay–Berne potential. Both mean-square displacements center mass their orientational time correlation function calculated. It found short to...

Abstract Dipolar systems, both liquids and solids, constitute a class of naturally abundant systems that are important in all branches natural science. The study orientational relaxation provides powerful method to understand the microscopic properties these and, fortunately, there many experimental tools condensed phases. However, even after years intense research, our understanding dipolar has remained largely imperfect. A major hurdle towards achieving comprehensive is long range complex...

Detailed molecular dynamics simulations of the rotational and translational motions Gay–Berne ellipsoids in a sea Lennard-Jones spheres have been carried out. It is found that while motion an ellipsoid isotropic at low density, it becomes increasingly anisotropic with density until ratio parallel to perpendicular diffusion coefficients nearly equal value aspect high density. The latter agreement prediction Navier–Stokes hydrodynamics slip boundary condition. product coefficient correlation...

We report molecular dynamics simulation results for the single particle and collective orientational correlations Gay–Berne fluid of anisotropy parameters κ=3 κ=5. The following significant are reported. (i) decay relaxation rank two is found to slow down appreciably while approaching isotropic–nematic (I–N) transition. It eventually becomes even slower than one. Surprisingly, latter shows a marked slowing near I–N (ii) Analysis long-time behavior breakdown dependence predicted by Debye law...

In order to understand the role of translational modes in orientational relaxation dense dipolar liquids, we have carried out a computer ``experiment'' where random lattice was generated by quenching only motion molecules an equilibrated liquid. The so orientationally disordered and positionally random. detailed study this revealed interesting differences from those corresponding particular, found that collective correlation functions at intermediate wave numbers markedly slower long times...

We have carried out a computer ``experiment'' of orientational relaxation in spatially random and orientationally disordered dipolar lattice (RDL), generated by quenching only the translational motion dense liquid. In high polarity limit, RDL is dramatically different from that parent liquid, former exhibits very slow, nonexponential long time decay correlation functions markedly non-Debye dielectric relaxation. These results clearly demonstrate importance spatial density fluctuations

Detailed molecular dynamics simulations of Lennard-Jones ellipsoids have been carried out to investigate the emergence criticality in single-particle orientational relaxation near isotropic–nematic (IN) phase transition. The show a sudden appearance power-law behavior decay second-rank as IN transition is approached. simulated value exponent 0.56, which larger than mean-field (0.5) but less observed (0.63) and may be due finite size system. first-rank time correlation function, on other...

Liquid densities of deep eutectic solvents (DESs) such as choline chloride + glycerol {[ChCl][Gly]}, acetic acid {[ChCl][AA]}; ionic liquids (ILs), 1-ethyl-3-methylimidazolium hydrogen sulfate {[EMIM][HSO4]}, ethyl {[EMIM][EtSO4]}, and 1-butyl-3-methylimidazolium acetate {[BMIM][Ac]}; mixture DESs ILs well organic mixtures, n-butyl butanol were measured at different temperatures from 293.15 to 343.15 K with an increase 5 K. From this density, isobaric expansivity, excess molar volume,...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCollective Effects on Single Particle Orientational Relaxation in Slow Dipolar LiquidsS. Ravichandran, S. Roy, and B. BagchiCite this: J. Phys. Chem. 1995, 99, 9, 2489–2501Publication Date (Print):March 1, 1995Publication History Published online1 May 2002Published inissue 1 March 1995https://doi.org/10.1021/j100009a006RIGHTS & PERMISSIONSArticle Views89Altmetric-Citations13LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of...

In order to understand the translational and rotational motion in dense molecular liquids, detailed dynamics simulations of Lennard–Jones ellipsoids have been carried out for three different values aspect ratio κ. For with an equal 2, product diffusion coefficient (DT) average orientational correlation time ℓ-th rank harmonics (τlR), converges a nearly constant value at high density. Surprisingly, this density independent DTτlR is within 5% hydrodynamic prediction slip boundary condition....

Molecular dynamics simulations of diffusion isolated tagged spheres in liquid crystalline molecules have been carried out. While the is isotropic at density slightly below isotropic-nematic phase transition, it found to become strongly anisotropic very close I-N transition where perpendicular direction order parameter g(D⊥) decouples from parallel (D∥) component. The coefficient sphere also shows a marked slowing down as approaches, accordance with mode coupling theory analysis. variation...

A numerically solvable engineering model has been proposed that predicts the sensitivity of metal oxide- (MOX-) based potentiometric pH sensors. The takes into account microstructure and crystalline structure MOX material. predicted sensitivities are consistent with experimental results difference below 6% across three (RuO2, TiO2, Ta2O5) analysed. distinguishes performance different phases by appropriate choice surface hydroxyl site densities dielectric constants, making it possible to...