Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Airway neutrophilia (2)
- Calcium (2)
- Capitance (2)
- Dunham corrections (2)
- Electrical double layer (2)
-
- Error (2)
- IOS (2)
- Langer modification (2)
- Pressure (2)
- RKR potentials (2)
- Radial distribution (2)
- Statistical mechanics (2)
- Temperature (2)
- Thymic selection (2)
- Van der Waals (2)
- Wavefunctions (2)
- Acetaminophen (1)
- Additive hard sphere mixture (1)
- Adsorption (1)
- Air pollution (1)
- Alkali-metal (1)
- Alloy system (1)
- Analytical equation (1)
- Anti-inflammatory drugs (1)
- Approximations (1)
- Asthma (1)
- Asymptotic evaluation (1)
- Atom-diatom collisions (1)
- Atomic recombination kinetics (1)
- Autonomous vehicles (1)
- Publication Year
Articles 1 - 30 of 52
Full-Text Articles in Physical Sciences and Mathematics
Utilizing Low-Cost Sensors To Monitor Indoor Air Quality In Mongolian Gers, Callum Flowerday, Jaron C. Hansen, Phil Lundrigan, Christopher Kitras
Utilizing Low-Cost Sensors To Monitor Indoor Air Quality In Mongolian Gers, Callum Flowerday, Jaron C. Hansen, Phil Lundrigan, Christopher Kitras
Faculty Publications
Air quality has important climate and health effects. There is a need, therefore, to monitor air quality both indoors and outdoors. Methods of measuring air quality should be cost-effective if they are to be used widely, and one such method is low-cost sensors (LCS). This study reports on the use of LCSs in Ulaanbataar, Mongolia to measure PM2.5 concentrations inside yurts or “gers”. Some of these gers were part of a non-government agency (NGO) initiative to improve insulating properties of these housing structures. The goal of the NGO was to decrease particulate emissions inside the gers; a secondary result …
Encirclement Of Moving Targets Using Noisy Range And Bearing Measurements, Cammy Peterson, Puneet Jain, Randal Beard
Encirclement Of Moving Targets Using Noisy Range And Bearing Measurements, Cammy Peterson, Puneet Jain, Randal Beard
Faculty Publications
This paper presents theoretically justified controllers that use relative range and bearing measurements to steer a team of autonomous vehicles, operating without inertial position information, to circular trajectories around a constant-acceleration, constant-velocity, or stationary target. An extended Kalman filter is used to improve the noisy relative measurements and estimate the velocity of the moving target. These estimated values are used in the control laws to encircle constant-velocity moving targets. Lyapunov techniques are utilized to show that the vehicle will converge to the desired circular formations. Additionally, cooperating vehicles are shown to converge to a circular formation with equal temporal spacing …
A Comparison Of Boltzmann And Gibbs Definitions Of Microcanonical Entropy For Small Systems, Randall B. Shirts
A Comparison Of Boltzmann And Gibbs Definitions Of Microcanonical Entropy For Small Systems, Randall B. Shirts
Faculty Publications
Two different definitions of entropy, S= klnW, in the microcanonical ensemble have been competing for over 100 years. The Boltzmann/Planck definition is that W is the number of states accessible to the system at its energy E (also called the surface entropy). The Gibbs/Hertz definition is that W is the number of states of the system up to the energy E (also called the volume entropy). These two definitions agree for large systems but differ by terms of order N-1 for small systems, where N is the number of particles in the system. For three analytical …
Differences In The Mechanism Of Collagen Lattice Contraction By Myofibroblasts And Smooth Muscle Cells, J. C. Dallon, H P. Ehrlich
Differences In The Mechanism Of Collagen Lattice Contraction By Myofibroblasts And Smooth Muscle Cells, J. C. Dallon, H P. Ehrlich
Faculty Publications
Both rat derived vascular smooth muscle cells (SMC) and human myofibroblasts contain $\alpha$ smooth muscle actin (SMA), but they utilize different mechanisms to contract populated collagen lattices (PCLs). The difference is in how the cells generate the force that contracts the lattices. Human dermal fibroblasts transform into myofibroblasts, expressing $\alpha$-SMA within stress fibers, when cultured in lattices that remain attached to the surface of a tissue culture dish. When attached lattices are populated with rat derived vascular SMC, the cells retain their vascular SMC phenotype. Comparing the contraction of attached PCLs when they are released from the culture dish on …
Ionic Selectivity In L-Type Calcium Channels By Electrostatics And Hard-Core Repulsion, Dezso Boda, Douglas Henderson, Monika Valisko, Bob Eisenberg, Dirk Gillespie
Ionic Selectivity In L-Type Calcium Channels By Electrostatics And Hard-Core Repulsion, Dezso Boda, Douglas Henderson, Monika Valisko, Bob Eisenberg, Dirk Gillespie
Faculty Publications
A physical model of selective "ion binding" in the L-type calcium channel is constructed, and consequences of the model are compared with experimental data. This reduced model treats only ions and the carboxylate oxygens of the EEEE locus explicitly and restricts interactions to hard-core repulsion and ion–ion and ion–dielectric electrostatic forces. The structural atoms provide a flexible environment for passing cations, thus resulting in a self-organized induced-fit model of the selectivity filter. Experimental conditions involving binary mixtures of alkali and/or alkaline earth metal ions are computed using equilibrium Monte Carlo simulations in the grand canonical ensemble. The model pore rejects …
Using A Mathematical Model Of Cadherin-Based Adhesion To Understand The Function Of The Actin Cytoskeleton, J. C. Dallon, Elijah Newren, Marc Hansen
Using A Mathematical Model Of Cadherin-Based Adhesion To Understand The Function Of The Actin Cytoskeleton, J. C. Dallon, Elijah Newren, Marc Hansen
Faculty Publications
The actin cytoskeleton plays a role in cell-cell adhesion but its specific function is not clear. Actin might anchor cadherins or drive membrane protrusions in order to facilitate cell-cell adhesion. Using a mathematical model of the forces involved in cadherin-based adhesion we investigate its possible functions. The immersed boundary method is used to model the cell membrane and cortex with cadherin binding forces added as linear springs. The simulations indicate that cells in suspension can develop normal cell-cell contacts without actin-based cadherin anchoring or membrane protrusions. The cadherins can be fixed in the membrane or free to move and the …
The Role Of Upstream Sequences In Selecting The Reading Frame On Tmrna, Allen R. Buskirk, Mickey R. Miller, David W. Healey, Jonathan D. Dewey, Stephen G. Robison
The Role Of Upstream Sequences In Selecting The Reading Frame On Tmrna, Allen R. Buskirk, Mickey R. Miller, David W. Healey, Jonathan D. Dewey, Stephen G. Robison
Faculty Publications
tmRNA acts first as a tRNA and then as an mRNA to rescue stalled ribosomes in eubacteria. Two unanswered questions about tmRNA function remain: how does tmRNA, lacking an anticodon, bypass the decoding machinery and enter the ribosome? Secondly, how does the ribosome choose the proper codon to resume translation on tmRNA? According to the -1 triplet hypothesis, the answer to both questions lies in the unique properties of the three nucleotides upstream of the first tmRNA codon. These nucleotides assume an A-form conformation that mimics the codon-anticodon interaction, leading to recognition by the decoding center and choice of the …
Comment On “Contact Conditions For The Charge In The Theory Of The Electrical Double Layer”, Douglas Henderson, L. B. Bhuiyan
Comment On “Contact Conditions For The Charge In The Theory Of The Electrical Double Layer”, Douglas Henderson, L. B. Bhuiyan
Faculty Publications
Exact results in any field, including statistical mechanics, are both aesthetically pleasing and very valuable in assessing theoretical approximations.
Quenching Of Highly Vibrationally Excited Pyrimidine By Collisions With Co4, Jeremy A. Johnson, Andrew M. Duffin, Brian J. Hom, Karl E. Jackson, Eric T. Sevy
Quenching Of Highly Vibrationally Excited Pyrimidine By Collisions With Co4, Jeremy A. Johnson, Andrew M. Duffin, Brian J. Hom, Karl E. Jackson, Eric T. Sevy
Faculty Publications
Relaxation of highly vibrationally excited pyrimidine (C4N2H4) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyrimidine (E'=40,635 cm^-1) was prepared by 248-nm excimer laser excitation, followed by rapid radiationless relaxation to the ground electronic state. The nascent rotational population distribution (J=58–80) of the 0000 ground state of CO2 resulting from collisions with hot pyrimidine was probed at short times following the excimer laser pulse. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J=58–80 of the 0000 state. Rate constants and probabilities for collisions populating these CO2 rotational states …
Ozone Exposure In A Mouse Model Induces Airway Hyperreactivity That Requires The Presence Of Natural Killer T Cells And Il-17, Paul B. Savage, Muriel Pichavant, Sho Goya, Everett H. Meyer, Richard A. Johnston, Hye Y. Kim, Ponpan Matangkasombut, Ming Zhu, Yoichiro Iwakura, Rosemarie H. Dekruyff, Stephanie A. Shore, Dale T. Umetsu
Ozone Exposure In A Mouse Model Induces Airway Hyperreactivity That Requires The Presence Of Natural Killer T Cells And Il-17, Paul B. Savage, Muriel Pichavant, Sho Goya, Everett H. Meyer, Richard A. Johnston, Hye Y. Kim, Ponpan Matangkasombut, Ming Zhu, Yoichiro Iwakura, Rosemarie H. Dekruyff, Stephanie A. Shore, Dale T. Umetsu
Faculty Publications
Exposure to ozone, which is a major component of air pollution, induces a form of asthma that occurs in the absence of adaptive immunity. Although ozone-induced asthma is characterized by airway neutrophilia, and not eosinophilia, it is nevertheless associated with airway hyperreactivity (AHR), which is a cardinal feature of asthma. Because AHR induced by allergens requires the presence of natural killer T (NKT) cells, we asked whether ozone-induced AHR had similar requirements. We found that repeated exposure of wild-type (WT) mice to ozone induced severe AHR associated with an increase in airway NKT cells, neutrophils, and macrophages. Surprisingly, NKT cell-deficient …
Novel Perturbation Approach For The Structure Factor Of The Attractive Hard-Core Yukawa Fluid, Andrij Trokhymchuk, Roman Melnyk, Filip Moucka, Ivo Nezbeda
Novel Perturbation Approach For The Structure Factor Of The Attractive Hard-Core Yukawa Fluid, Andrij Trokhymchuk, Roman Melnyk, Filip Moucka, Ivo Nezbeda
Faculty Publications
A novel perturbation approach for the structure factor S(k) of the Lennard-Jones-type Yukawa fluid with z=1.8 is presented. An approach is based on a new reference system, that is, the short-range Yukawa model with z0 > z=1.8. By choosing for the reference system the value z0=6, it is shown that (i) the proposed approach for S(k) performs much better than the traditional hard-sphere reference perturbation method does; (ii) the use of an approximate mean spherical (MSA) description of the reference structure factor provides the results for S(k) that are more accurate as those obtained from the direct MSA computations; and (iii) …
The Niemann-Pick Type C2 Protein Loads Isoglobotrihexosylceramide Onto Cd1d Molecules And Contributes To The Thymic Selection Of Nkt Cells, Paul B. Savage, Nicolas Schrantz, Yuval Sagiv, Yang Liu, Albert Bendelac, Luc Teyton
The Niemann-Pick Type C2 Protein Loads Isoglobotrihexosylceramide Onto Cd1d Molecules And Contributes To The Thymic Selection Of Nkt Cells, Paul B. Savage, Nicolas Schrantz, Yuval Sagiv, Yang Liu, Albert Bendelac, Luc Teyton
Faculty Publications
The Niemann-Pick type C2 (NPC2) protein is a small, soluble, lysosomal protein important for cholesterol and sphingolipid transport in the lysosome. The immunological phenotype of NPC2-deficient mice was limited to an impaired thymic selection of Valpha 14 natural killer T cells (NKT cells) and a subsequent reduction of NKT cells in the periphery. The remaining NKT cells failed to produce measurable quantities of interferon-gamma in vivo and in vitro after activation with alpha-galactosylceramide. In addition, thymocytes and splenocytes from NPC2-deficient mice were poor presenters of endogenous and exogenous lipids to CD1d-restricted Valpha 14 hybridoma cells. Importantly, we determined that similar …
Periodic Boundary Condition Induced Breakdown Of The Equipartition Principle And Other Kinetic Effects Of Finite Sample Size In Classical Hard-Sphere Molecular Dynamics Simulation, Randall B. Shirts, Scott R. Burt, Aaron M. Johnson
Periodic Boundary Condition Induced Breakdown Of The Equipartition Principle And Other Kinetic Effects Of Finite Sample Size In Classical Hard-Sphere Molecular Dynamics Simulation, Randall B. Shirts, Scott R. Burt, Aaron M. Johnson
Faculty Publications
We examine consequences of the non-Boltzmann nature of probability distributions for one-particle kinetic energy, momentum, and velocity for finite systems of classical hard spheres with constant total energy and nonidentical masses. By comparing two cases, reflecting walls (NVE or microcanonical ensemble) and periodic boundaries (NVEPG or molecular dynamics ensemble), we describe three consequences of the center-of-mass constraint in periodic boundary conditions: the equipartition theorem no longer holds for unequal masses, the ratio of the average relative velocity to the average velocity is increased by a factor of [N/(N–1)]^1/2, and the ratio of average collision energy to average kinetic energy is …
The Effect Of Protein Dielectric Coefficient On The Ionic Selectivity Of A Calcium Channel, Douglas Henderson, Dezso Boda, Monika Valisko, Bob Eisenberg, Wolfgang Nonner, Dirk Gillespie
The Effect Of Protein Dielectric Coefficient On The Ionic Selectivity Of A Calcium Channel, Douglas Henderson, Dezso Boda, Monika Valisko, Bob Eisenberg, Wolfgang Nonner, Dirk Gillespie
Faculty Publications
Calcium-selective ion channels are known to have carboxylate-rich selectivity filters, a common motif that is primarily responsible for their high Ca2+ affinity. Different Ca2+ affinities ranging from micromolar (the L-type Ca channel) to millimolar (the ryanodine receptor channel) are closely related to the different physiological functions of these channels. To understand the physical mechanism for this range of affinities given similar amino acids in their selectivity filters, we use grand canonical Monte Carlo simulations to assess the binding of monovalent and divalent ions in the selectivity filter of a model Ca channel. We use a reduced model where the electrolyte …
Mechanisms Imposing The Vbeta Bias Of V14a Natural Killer T Cells And Consequences For Microbial Glycolipid Recognition, Paul B. Savage, Dasten G. Wei, Shane A. Curran, Luc Teyton, Albert Bendelac
Mechanisms Imposing The Vbeta Bias Of V14a Natural Killer T Cells And Consequences For Microbial Glycolipid Recognition, Paul B. Savage, Dasten G. Wei, Shane A. Curran, Luc Teyton, Albert Bendelac
Faculty Publications
Mouse and human natural killer T (NKT) cells recognize a restricted set of glycosphingolipids presented by CD1d molecules, including self iGb3 and microbial alpha-glycuronosylceramides. The importance of the canonical Valpha 14-Jalpha18 TCR alphachain for antigen recognition by NKT cells is well recognized, but the mechanisms underlying the Vbeta8, Vbeta7, and Vbeta2 bias in mouse have not been explored. To study the influences of thymic selection and the constraints of pairing with Valpha 14-Jalpha 18, we have created a population of mature T cells expressing Valpha 14-Jalpha 18 TCRalpha chain in CD1d-deficient mice and studied its recognition properties in vitro and …
Erratum: "Hard Sphere Radial Distribution Function Again", Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Erratum: "Hard Sphere Radial Distribution Function Again", Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Faculty Publications
Some misprints have been found for parameters given by Eqs. 29 and 30 and the relevant equations in the Appendix.
A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite
A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite
Faculty Publications
The modified Poisson–Boltzmann theory is used to analyze the anomalous behavior of the electric double layer capacitance for small surface charge at low temperatures and densities. Good agreement is found with simulation and recent density-functional theory results. Negative adsorption is also found in line with theory and simulation. An unsatisfactory feature is the relatively poor structure in this region due to the inherent approximations in the theory. This feature is unimportant in relation to the capacitance results but has implications when calculating adsorption properties.
Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak
Faculty Publications
A theoretically based closed-form analytical equation for the radial distribution function, g(r), of a fluid of hard spheres is presented and used to obtain an accurate analytic representation. The method makes use of an analytic expression for the short- and long-range behaviors of g(r), both obtained from the Percus-Yevick equation, in combination with the thermodynamic consistency constraint. Physical arguments then leave only three parameters in the equation of g(r) that are to be solved numerically, whereas all remaining ones are taken from the analytical solution of the Percus-Yevick equation.
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Faculty Publications
We apply a different version of the density functional theory, given by Pizio, Patrykiejew, and Sokolowski [J. Chem. Phys. 121, 11957 (2004)], for a nonuniform restricted primitive model of an electrolyte solution to evaluate the temperature dependence of the capacitance of an electric double layer. We show that this theory is capable of reproducing the computer simulation data at a quantitative level. In particular, the reversal of the temperature dependence of the capacitance at low temperatures is predicted. This phenomenon has been difficult to predict from theory. Further, this theory also leads to an accurate description of the double layer …
Rapid And Convenient Method For Preparing Masters For Microcontact Printing With 1–12 Μm Features, Lloyd W. Zilch, Ghaleb A. Husseini, Yit-Yian Lua, Michael V. Lee, Kevin R. Gertsch, Bennion R. Cannon, Robert M. Perry, Eric T. Sevy, Matthew C. Asplund, Adam T. Woolley, Matthew R. Linford
Rapid And Convenient Method For Preparing Masters For Microcontact Printing With 1–12 Μm Features, Lloyd W. Zilch, Ghaleb A. Husseini, Yit-Yian Lua, Michael V. Lee, Kevin R. Gertsch, Bennion R. Cannon, Robert M. Perry, Eric T. Sevy, Matthew C. Asplund, Adam T. Woolley, Matthew R. Linford
Faculty Publications
Mechanical scribing can be employed to create surfaces with recessed features. Through replica molding elastomeric copies of these scribed surfaces are created that function as stamps for microcontact printing. It is shown that this new method for creating masters for microcontact printing can be performed with a computer-controlled milling machine (CNC), making this method particularly straightforward and accessible to a large technical community that does not need to work in a particle free environment. Thus, no clean room, or other specialized equipment is required, as is commonly needed to prepare masters. Time-of-flight secondary ion mass spectrometry confirms surface pattering by …
Evidence Of Linear Lattice Expansion And Covalency Enhancement In Rutile Tio2 Nanocrystals, Guangshe Li, Juliana Boerio-Goates, Brian F. Woodfield, Liping Li
Evidence Of Linear Lattice Expansion And Covalency Enhancement In Rutile Tio2 Nanocrystals, Guangshe Li, Juliana Boerio-Goates, Brian F. Woodfield, Liping Li
Faculty Publications
Lattice variations and bonding characteristics in rutile TiO2 nanocrystals were examined by x-ray diffraction and x-ray photoelectron spectroscopy. With a reduction in the physical dimensions, rutile TiO2 nanocrystals show a linear lattice expansion and an anomalous covalency enhancement in apparent contradiction to the ionicity increase in BaTiO3 and CuO nanocrystals as reported recently by S. Tsunekawa et al. [Phys. Rev. Lett. 2000, 85, 3440] and V. R. Palkar et al. [Phys. Rev. B 1996, 53, 2167]. A surface defect dipole model is proposed to explain these physical phenomena in terms of the strong interactions among the surface dipoles that produce …
Identification Of An Il-17-Producing Nk1.1neg Inkt Cell Population Involved In Airway Neutrophilia, Paul B. Savage, Marie-Laure Michel, Alexandre Castro Keller, Christophe Paget, Masakazu Fujio, Francois Trottein, Chi-Huey Wong, Elke Schneider, Michael Dy, Maria C. Leite-De-Moraes
Identification Of An Il-17-Producing Nk1.1neg Inkt Cell Population Involved In Airway Neutrophilia, Paul B. Savage, Marie-Laure Michel, Alexandre Castro Keller, Christophe Paget, Masakazu Fujio, Francois Trottein, Chi-Huey Wong, Elke Schneider, Michael Dy, Maria C. Leite-De-Moraes
Faculty Publications
Invariant natural killer T (iNKT) cells are an important source of both T helper type 1 (Th1) and Th2 cytokines, through which they can exert beneficial, as well as deleterious, effects in a variety of inflammatory diseases. This functional heterogeneity raises the question of how far phenotypically distinct subpopulations are responsible for such contrasting activities. In this study, we identify a particular set of iNKT cells that lack the NK1.1 marker (NK1.1neg) and secrete high amounts of interleukin (IL)-17 and low levels of interferon (IFN)-{gamma} and IL-4. NK1.1neg iNKT cells produce IL-17 upon synthetic ({alpha}-galactosylceramide [{alpha}-GalCer] or PBS-57), as well …
Self-Aligned Mechanical Attachment Of Carbon Nanotubes To Silicon Dioxide Structures By Selective Silicon Dioxide Chemical-Vapor Deposition, Jed D. Whittaker, Ghaleb A. Husseini, Matthew A. Linford, Robert C. Davis, Markus Brink
Self-Aligned Mechanical Attachment Of Carbon Nanotubes To Silicon Dioxide Structures By Selective Silicon Dioxide Chemical-Vapor Deposition, Jed D. Whittaker, Ghaleb A. Husseini, Matthew A. Linford, Robert C. Davis, Markus Brink
Faculty Publications
A self-aligned thin-film deposition technique was developed to mechanically attach carbon nanotubes to surfaces for the fabrication of structurally robust nanotube-based nanomechanical devices. Single-walled carbon nanotubes were grown by thermal chemical-vapor deposition (CVD) across 150-nm-wide SiO2 trenches. The nanotubes were mechanically attached to the trench tops by selective silicon tetraacetate-based SiO2 CVD. No film was deposited on the nanotubes where they were suspended across the trenches.
Nonsteroidal Anti-Inflammatory Drugs, Acetaminophen, Cyclooxygenase 2, And Fever, Daniel L. Simmons, David Wagner, Kenneth Westover
Nonsteroidal Anti-Inflammatory Drugs, Acetaminophen, Cyclooxygenase 2, And Fever, Daniel L. Simmons, David Wagner, Kenneth Westover
Faculty Publications
Nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used antipyretic agents that most probably exert their antifever effect by inhibiting cyclooxygenase (COX)–2. Thus, COX-2–selective drugs or null mutation of the COX-2 gene reduce or prevent fever. Acetaminophen is antipyretic and analgesic, as are NSAIDs, but it lacks the anti-inflammatory and anticoagulatory properties of these drugs. This has led to the speculation that a COX variant exists that is inhibitable by acetaminophen. An acetaminophen-inhibitable enzyme is inducible in the mouse J774.2 monocyte cell line. Induction of acetaminophen-inhibitable prostaglandin E2 synthesis parallels induction of COX-2. Thus, inhibition of pharmacologically distinct COX-2 enzyme activity by …
The Mean Spherical Approximation For A Dipolar Yukawa Fluid, Douglas Henderson, Dezso Boda, Istvan Szalai, Kwong-Yu Chan
The Mean Spherical Approximation For A Dipolar Yukawa Fluid, Douglas Henderson, Dezso Boda, Istvan Szalai, Kwong-Yu Chan
Faculty Publications
The dipolar hard sphere fluid (DHSF) is a useful model of a polar fluid. However, the DHSF lacks a vapor–liquid transition due to the formation of chain-like structures. Such chains are not characteristic of real polar fluids. A more realistic model of a polar fluid is obtained by adding a Lennard–Jones potential to the intermolecular potential. Very similar results are obtained by adding a Yukawa potential, instead of the Lennard–Jones potential. We call this fluid the dipolar Yukawa fluid (DYF). We show that an analytical solution of the mean spherical approximation (MSA) can be obtained for the DYF. Thus, the …
Monte Carlo Study Of The Capacitance Of The Double Layer In A Model Molten Salt, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Monte Carlo Study Of The Capacitance Of The Double Layer In A Model Molten Salt, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Faculty Publications
Monte Carlo simulations are reported for charged hard spheres at high density near a charged wall. This system is a simple model for a molten salt double layer. Unfortunately, the reduced temperatures that correspond to experiment are very small. This results in a large Boltzmann factor. As a result, we are unable to obtain meaningful results for such low values and report results only for moderately low values of the reduced temperature. Even so, our results should be a useful benchmark. Further, we are able to give a qualitative answer to an interesting question. We find that at low temperatures …
Some Aspects Of The Adsorption Of A Lennard-Jones Gas On A Rough Surface, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Some Aspects Of The Adsorption Of A Lennard-Jones Gas On A Rough Surface, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Faculty Publications
We study the adsorption, including wetting, of a Lennard-Jones gas on a rough surface consisting of rough layer on a smooth substrate with which the gas interacts via a 9-3 potential. The rough layer is two molecular diameters thick and consists of a disordered quenched matrix of hard spheres. As well as interacting with the other matrix spheres by the hard-sphere potential, the matrix molecules interact with the gas molecules by the hard-sphere potential. Hence, on average, the degree to which the gas molecules can approach the substrate depends only on the density of the matrix layer. The density of …
Monte Carlo Simulation Of An Ion-Dipole Mixture As A Model Of An Electrical Double Layer, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Monte Carlo Simulation Of An Ion-Dipole Mixture As A Model Of An Electrical Double Layer, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Faculty Publications
Canonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices …
Solute-Solvent Pair Distribution Functions In Highly Asymmetric Additive Hard Sphere Mixtures, Douglas Henderson, Kwong-Yu Chan
Solute-Solvent Pair Distribution Functions In Highly Asymmetric Additive Hard Sphere Mixtures, Douglas Henderson, Kwong-Yu Chan
Faculty Publications
Contact values for the solute-solvent pair distribution function in an additive hard sphere mixture, as computed from the Henderson-Chan (HC) formulas, are compared with the recent Monte Carlo (MC) data and formula of Matyushov and Ladanyi (ML) [J. Chem. Phys. 107, 5815 (1997)]. The agreement is found to be excellent. The negative finding of ML is due to a misprint in one of the HC publications. We find the HC formula to be superior to the ML formula when compared to our MC data [Mol. Phys. 91, 1137 (1997)] for the case where the ratio of diameters is large and …
A Fluid In Contact With A Semipermeable Surface: Second-Order Integral Equation Approach, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
A Fluid In Contact With A Semipermeable Surface: Second-Order Integral Equation Approach, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Faculty Publications
An integral equation approach for a binary hard-sphere mixture interacting with a planar semipermeable wall (membrane) is formulated by using the second-order nonuniform or pair Ornstein–Zernike equation as well as the usual singlet Ornstein–Zernike equation. The results of the pair theory are compared with those obtained from the singlet theory and with computer simulation data. The pair approach is more accurate than the singlet theory.