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Author

Hai Wang

Bio: Hai Wang is an academic researcher from Stanford University. The author has contributed to research in topics: Combustion & Soot. The author has an hindex of 68, co-authored 241 publications receiving 16331 citations. Previous affiliations of Hai Wang include Pennsylvania State University & Michigan Technological University.


Papers
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Journal ArticleDOI
TL;DR: In this article, a computational study was performed for the formation and growth of polycyclic aromatic hydrocarbons (PAHs) in laminar premixed acetylene and ethylene flames.

1,117 citations

Journal ArticleDOI
01 Jan 1991
TL;DR: In this paper, a detailed analysis of particle inception and surface growth in laminar premixed hydrocarbon flames is presented, which predicts the classical picture of particle formation and the classical description of soot particle structure.
Abstract: Detailed modeling of soot particle nucleation and growth in laminar premixed hydrocarbon flames is presented. The model begins with fuel pyrolysis, followed by the formation of polycyclic aromatic hydrocarbons, their planar growth and coagulation into spherical particles, and finally, surface growth and oxidation of the particles. The computational results are in quantitative agreement with experimental results from several laminar premixed hydrocarbon flames. A detailed analysis of soot particle inception and surface growth processes is presented. Surface growth was described in terms of elementary chemical reactions of surface active sites. The density of these sites was found to depend on the chemical environment. The model predicts the classical picture of soot particle inception and the classical description of soot particle structure.

1,012 citations

Journal ArticleDOI
01 Jan 2011
TL;DR: A review of the current state of knowledge of the fundamental sooting processes, including the chemistry of soot precursors, particle nucleation and mass/size growth, can be found in this article.
Abstract: Over the last two decades, our understanding of soot formation has evolved from an empirical, phenomenological description to an age of quantitative modeling for at least small fuel compounds. In this paper, we review the current state of knowledge of the fundamental sooting processes, including the chemistry of soot precursors, particle nucleation and mass/size growth. The discussion shows that though much progress has been made, critical gaps remain in many areas of our knowledge. We propose the roles of certain aromatic radicals resulting from localized π electron structures in particle nucleation and subsequent mass growth. The existence of these free radicals provides a rational explanation for the strong binding forces needed for forming initial clusters of polycyclic aromatic hydrocarbons. They may also explain a range of currently unexplained sooting phenomena, including the large amount of aliphatics observed in nascent soot formed in laminar premixed flames and the mass growth of soot in the absence of gas-phase H atoms. While the above suggestions are inspired, to an extent, by recent theoretical findings from the materials research community, this paper also demonstrates that the knowledge garnered through our longstanding interest in soot formation may well be carried over to flame synthesis of functional nanomaterials for clean and renewable energy applications. In particular, work on flame-synthesized thin films of nanocrystalline titania illustrates how our combustion knowledge might be useful for developing advanced yet inexpensive thin-film solar cells and chemical sensors for detecting gaseous air pollutants.

953 citations

Journal ArticleDOI
01 Jan 2005
TL;DR: In this paper, a H2-CO kinetic model was proposed to predict a wide variety of H2 and CO combustion data, from global combustion properties (shock-tube ignition delays, laminar flame speeds, and extinction strain rates) to detailed species profiles during H 2 and CO oxidation.
Abstract: We propose a H2–CO kinetic model which incorporates the recent thermodynamic, kinetic, and species transport updates relevant to high-temperature H2 and CO oxidation. Attention has been placed on obtaining a comprehensive and kinetically accurate model able to predict a wide variety of H2–CO combustion data. The model was subject to systematic optimization and validation tests against reliable H2–CO combustion data, from global combustion properties (shock-tube ignition delays, laminar flame speeds, and extinction strain rates) to detailed species profiles during H2 and CO oxidation in flow reactor and in laminar premixed flames.

626 citations

Journal ArticleDOI
TL;DR: In this paper, an experimental method is introduced to directly and quantitatively determine the domain-wall and intrinsic contributions to the piezoelectric and dielectric responses of a ferroelectric material.
Abstract: By making use of the fact that domain‐wall motions do not produce volumetric changes, an experimental method is introduced to directly and quantitatively determine the domain‐wall and intrinsic contributions to the piezoelectric and dielectric responses of a ferroelectric material. Utilizing this method, the contributions from the domain walls and intrinsic part as well as their temperature dependence for lead zirconate‐titanate (PZT) 52/48 and PZT‐500 ceramics are evaluated. The data show that at temperatures below 300 K, the large change in the dielectric and piezoelectric constants with temperature is due to the change in the domain‐wall activities in the materials. The results confirm that most of the dielectric and piezoelectric responses at room temperature for the materials studied is from the domain‐wall contributions. The data also indicate that in PZT‐500, both 180° wall and non‐180° walls are possibly active under a weak external driving field.

601 citations


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Journal ArticleDOI
TL;DR: Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.
Abstract: A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, protein-ligand structural motifs leading to enhanced binding affinity are included: (1) hydrophobic enclosure where groups of lipophilic ligand atoms are enclosed on opposite faces by lipophilic protein atoms, (2) neutral-neutral single or correlated hydrogen bonds in a hydrophobically enclosed environment, and (3) five categories of charged-charged hydrogen bonds. The XP scoring function and docking protocol have been developed to reproduce experimental binding affinities for a set of 198 complexes (RMSDs of 2.26 and 1.73 kcal/mol over all and well-docked ligands, respectively) and to yield quality enrichments for a set of fifteen screens of pharmaceutical importance. Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.

4,666 citations

Journal ArticleDOI
TL;DR: In this article, a review of polymer nanocomposites with single-wall or multi-wall carbon nanotubes is presented, and the current challenges to and opportunities for efficiently translating the extraordinary properties of carbon-nanotubes to polymer matrices are summarized.
Abstract: We review the present state of polymer nanocomposites research in which the fillers are single-wall or multiwall carbon nanotubes. By way of background we provide a brief synopsis about carbon nanotube materials and their suspensions. We summarize and critique various nanotube/polymer composite fabrication methods including solution mixing, melt mixing, and in situ polymerization with a particular emphasis on evaluating the dispersion state of the nanotubes. We discuss mechanical, electrical, rheological, thermal, and flammability properties separately and how these physical properties depend on the size, aspect ratio, loading, dispersion state, and alignment of nanotubes within polymer nanocomposites. Finally, we summarize the current challenges to and opportunities for efficiently translating the extraordinary properties of carbon nanotubes to polymer matrices in hopes of facilitating progress in this emerging area.

3,239 citations

01 Sep 1955
TL;DR: In this paper, the authors restrict their attention to the ferrites and a few other closely related materials, which are more closely related to anti-ferromagnetic substances than they are to ferromagnetics in which the magnetization results from the parallel alignment of all the magnetic moments present.
Abstract: In this chapter, we will restrict our attention to the ferrites and a few other closely related materials. The great interest in ferrites stems from their unique combination of a spontaneous magnetization and a high electrical resistivity. The observed magnetization results from the difference in the magnetizations of two non-equivalent sub-lattices of the magnetic ions in the crystal structure. Materials of this type should strictly be designated as “ferrimagnetic” and in some respects are more closely related to anti-ferromagnetic substances than they are to ferromagnetics in which the magnetization results from the parallel alignment of all the magnetic moments present. We shall not adhere to this special nomenclature except to emphasize effects, which are due to the existence of the sub-lattices.

2,659 citations

Journal ArticleDOI
TL;DR: Ferroelectric, dielectric, and piezoelectric properties of ferroelectric thin films and ceramics are reviewed with the aim of providing an insight into different processes which may affect the behaviour of Ferroelectric devices.
Abstract: Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics are reviewed with the aim of providing an insight into different processes which may affect the behaviour of ferroelectric devices, such as ferroelectric memories and micro-electro-mechanical systems. Taking into consideration recent advances in this field, topics such as polarization switching, polarization fatigue, effects of defects, depletion layers, and depolarization fields on hysteresis loop behaviour, and contributions of domain-wall displacement to dielectric and piezoelectric properties are discussed. An introduction into dielectric, pyroelectric, piezoelectric and elastic properties of ferroelectric materials, symmetry considerations, coupling of electro-mechanical and thermal properties, and definitions of relevant ferroelectric phenomena are provided.

1,835 citations

Journal ArticleDOI
TL;DR: Atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.
Abstract: To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT−MD simulations on various hydrocarbon/O2 systems. From simulations on methane/O2, o-xylene/O2, propene/O2, and benzene/O2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C−H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO2/H2O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We o...

1,815 citations