Accelerating Dynamics of H on Graphene by Coadsorbates

Nguyen, Manh‐Thuong; Phong, Pham Nam

doi:10.1021/acs.jpca.7b02577

Cited by 8 publications

(10 citation statements)

References 26 publications

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“…[28] The cooperativity or anticooperativity of the interactions was shown to depend on temperature and the direction of approach of the third methane. [32] Wu and Prausnitz, conversely, analyzed experimental data of Henry's constant for alkanes and concluded that for hydrocarbon chains with up to 12 carbons hydrophobic interactions are additive [27] because the hydrophobic potential-defined as the free energy of solvation of the chain with n carbons minus n times the free energy of solvation of methane-was linear with n. Those results are consistent with the finding of Ferguson et al [9] that short alkane chains have the same distribution of conformations in water and vacuum. However, if we compare the projection over R g of the many-body PMF (i.e., the PMF in explicit solvent) and of the linear combination of the two-body PMFs (i.e., the PMF in implicit DP) we would conclude that the contact-pair attraction is anticooperative for the alkanes (polyC) and cooperative for the larger beads (polyM).…”

Section: Resultssupporting

confidence: 68%

“…The PMF for explicit solvation of C 20 in mW displays the same difference in free energy between compact and extended states as for this same molecule solvated by SPC/E water. [9] Although the barrier-raising for C 20 in mW water is smaller than that observed by Ferguson et al using SPC/E water as solvent, [10] it is within the noise of the calculation with SPC/E water. Consistent with the progression observed for shorter chains in Ref.…”

Section: Resultsmentioning

confidence: 84%

“…Molecule M was previously used in studies of hydrophobic interactions, the stability, nucleation, and growth of clathrate hydrates. [7,9,[13][14][15][16] The nonbonded parameters for the M-M and M-mW interactions are from Ref. 7 and are shown in Table 2.…”

Section: Molecular Modelsmentioning

confidence: 99%

“…[7] The mW model has been extensively validated in studies of hydrophobic interaction of methane pair, hydrophobic solvation of methane, and cavity-ligand binding. [7][8][9] We consider two types of coarse-grained homopolymers in this work. The first one represents an alkane chain made of small hydrophobic beads with explicit bond, angle and dihedral potentials.…”

Section: Introductionmentioning

confidence: 99%

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Systematic derivation of implicit solvent models for the study of polymer collapse

et al. 2017

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The conformational states adopted by a polymer chain in water are a result of a delicate balance between intra-molecular and water-mediated interactions. Using an explicit representation of the solvent is, however, computationally expensive and it is often necessary to turn to implicit representations. We present a systematic derivation of implicit models of water and study the effect of simplifying the representation of the solvent on the conformations of hydrophobic homopolymers of varying length. Starting from the explicit coarse-grained single site mW water model, we develop an implicit solvent model that reproduces the free energy of the contact pair between two hydrophobic monomers, an implicit solvent model that captures the free energy of contact pair minima, desolvation barrier, and solvent-separated minima, and finally, we consider vacuum simulations. We generate potentials of mean force for polymers of various lengths in explicit water, the implicit solvents and vacuum, using umbrella sampling and replica exchange molecular dynamics simulations. Surprisingly, vacuum simulations outperform the implicit solvent simulations, with the implicit model involving a desolvation barrier producing spurious extended polymer conformations. © 2017 Wiley Periodicals, Inc.

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Section: Resultssupporting

confidence: 68%

Section: Resultsmentioning

confidence: 84%

Section: Molecular Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Systematic derivation of implicit solvent models for the study of polymer collapse

et al. 2017

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“…to predict their mobility, diffusion, and dynamics on graphene. [ 115,116 ] Such studies have the potential to lead the way to understanding diffusion barriers and chemical activity of single molecules on graphene for applications in graphene‐based catalysts.…”

Section: Microscopy With a Graphene Substratementioning

confidence: 99%

Recent Progress in Using Graphene as an Ultrathin Transparent Support for Transmission Electron Microscopy

Sinha

Warner

2021

Small Structures

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Transmission electron microscopy (TEM) has long been used as the ultimate characterization technique for nanomaterials at the atomic level. Herein, the importance of the use of graphene in TEM is also presented to introduce the properties that make it indispensable for the characterization of other nanomaterials and study their properties and van der Waals interactions. A broad overview of the importance of using TEM for the study of nanomaterials and the rise of graphene as a superior substrate for the study of different kinds of low‐dimensional materials is provided. A review of the study of morphology, properties, and behavior of a range of nanomaterials is presented, with a specific focus on how graphene facilitates these studies due to its unique influence and interaction with the specific materials under TEM. This review presents an overview of the various studies and characterization that have been carried out on a range of nanomaterials using TEM with the use of graphene, and discusses the future challenges and engineering applications.

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Electrochemical biosensors for rapid diagnosis of bacterial infections: Design, targets and applications in clinical setting

Koçak,

Ozkul,

Bozal‐Palabiyik

et al. 2023

Electroanalysis

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In clinical settings, quickly identifying and detecting bacterial infections is crucial. Current methods for identifying and measuring these diseases take a long time and are frequently expensive. Hence, biosensor systems may be a viable alternative to conventional systems. Electrochemical systems based on different materials have great potential for developing rapid methods to detect pathogens in many areas. They are cheaper and reliable, have a relatively fast response time, and provide better stability and sensitivity. This review article assesses the recent advancements and potential of electrochemical biosensors for monitoring/detecting different pathogens in clinical samples. After mentioning standard techniques for detecting various microorganisms, the article introduced the biosensor‘s fundamental conceptualization and its varieties, functioning principles, and advantages. Then it discussed the applicability of various electrochemical systems employed in clinical analysis. It reviewed DNA, RNA and protein‐based systems as methods of direct pathogen analysis and underlined metabolite‐based indirect systems, the new trend in microbiology and life sciences, with their potential for detecting infectious diseases.

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Accelerating Dynamics of H on Graphene by Coadsorbates

Cited by 8 publications

References 26 publications

Systematic derivation of implicit solvent models for the study of polymer collapse

Systematic derivation of implicit solvent models for the study of polymer collapse

Recent Progress in Using Graphene as an Ultrathin Transparent Support for Transmission Electron Microscopy

Electrochemical biosensors for rapid diagnosis of bacterial infections: Design, targets and applications in clinical setting

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