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1. Nanoscale Surfactant Transport: Bridging Molecular and Continuum Models

Author

Rahman, Muhammad Rizwanur, Ewen, James P., Shen, Li, Heyes, D. M., Dini, Daniele, and Smith, E. R.

Subjects
Condensed Matter - Soft Condensed Matter, Physics - Fluid Dynamics
Abstract

Surfactant transport is central to a diverse range of natural phenomena, and for many practical applications in physics and engineering. Surprisingly, this process remains relatively poorly understood at the molecular scale. This study investigates the mechanism behind the transport of surfactant monolayers on flat and curved liquid vapor interfaces using nonequilibrium molecular dynamics simulations, which are compared with the continuum transport model. This approach not only provides fresh molecular level insight into surfactant dynamics, but also confirms the nanoscale mechanism of the lateral migration of surfactant molecules along a thin film that continuously deforms as surfactants spread. By connecting the continuum model where the long wave approximations prevail, to the molecular details where such approximations break down, we establish that the transport equation preserves substantial accuracy in capturing the underlying physics. Moreover, the relative importance of the different mechanisms of the transport process are identified. Consequently, we derive a novel, exact molecular equation for surfactant transport along a deforming surface. Finally, our findings demonstrate that the spreading of surfactants at the molecular scale adheres to expected scaling laws and aligns well with experimental observations., Comment: Submitted for journal publication

Published
2024

2. Life and Death of a Thin Liquid Film

Author

Rahman, Muhammad Rizwanur, Shen, Li, Ewen, James P., Heyes, D. M., Dini, Daniele, and Smith, E. R.

Subjects
Physics - Fluid Dynamics
Abstract

Thin films, bubbles and membranes are central to numerous natural and engineering processes, i.e., in thin-film solar cells, coatings, biosensors, electrowetting displays, foams, and emulsions. Yet, the characterization and an adequate understanding of their rupture is limited by the scarcity of atomic detail. We present here the complete life-cycle of freely suspended films using non-equilibrium molecular dynamics simulations of a simple atomic fluid free of surfactants and surface impurities, thus isolating the fundamental rupture mechanisms. Counter to the conventional notion that rupture occurs randomly, we discovered a short-term 'memory' by rewinding in time from a rupture event, extracting deterministic behaviors from apparent stochasticity. A comprehensive investigation of the key rupture-stages including both unrestrained and frustrated propagation is made - characterization of the latter leads to a first-order correction to the classical film-retraction theory. Furthermore, the highly resolved time window reveals that the different modes of the morphological development, typically characterized as heterogeneous nucleation and spinodal decomposition, continuously evolve seamlessly with time from one into the other.

Published
2023
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3. Thin Film Rupture from the Atomic Scale

Author

Rahman, Muhammad Rizwanur, Shen, Li, Ewen, James P., Collard, Benjamin, Heyes, D. M., Dini, Daniele, and Smith, E. R.

Subjects
Physics - Fluid Dynamics
Abstract

The retraction of thin films, as described by the Taylor-Culick (TC) theory, is subject to widespread debate, particularly for films at the nanoscale. We use non-equilibrium molecular dynamics simulations to explore the validity of the assumptions used in continuum models, by tracking the evolution of holes in a film. By deriving a new mathematical form for the surface shape and considering a locally varying surface tension at the front of the retracting film, we reconcile the original theory with our simulation data to recover a corrected TC speed valid at the nanoscale.

Published
2022
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4. The Intrinsic Fragility of the Liquid-Vapor Interface: A Stress Network Perspective

Author

Rahman, Muhammad Rizwanur, Shen, Li, Ewen, James P., Dini, Daniele, and Smith, E. R.

Subjects
Physics - Fluid Dynamics
Abstract

The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the density profiles as the temperature is increased. We identify a linear variation of the space-filling nature (fractal dimension) of the stress-clusters at the intrinsic surface with increasing surface tension, or equivalently, with decreasing temperature. A percolation analysis of these stress networks indicates that the stress field is more disjointed at higher temperatures. This leads to more fragile interfaces that result in a reduction in surface tension at higher temperature.

Published
2022
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5. Measuring Heat Flux Beyond Fourier's law

Author

Smith, E. R., Daivis, P. J., and Todd, B. D.

Subjects
Condensed Matter - Soft Condensed Matter, Physics - Computational Physics, Physics - Fluid Dynamics, 76A02, 74A25
Abstract

We use nonequilibrium molecular dynamics (NEMD) to explore the effect of shear flow on heat flux. By simulating a simple fluid in a channel bounded by tethered atoms, the heat flux is computed for two systems: a temperature driven one with no flow and a wall driven, Couette flow system. The results for the temperature driven system give the Fourier's law thermal conductivity, which is shown to agree well with experiments. Through comparison of the two systems, we quantify the additional components of the heat flux parallel and normal to the walls due to shear flow. To compute the heat flux in the flow direction, the Irving-Kirkwood equations are integrated over a volume, giving the so-called volume average form, and they are also manipulated to get expressions for the surface averaged and method of planes forms. The method of planes and volume average forms are shown to give equivalent results for the heat flux when using small volumes. The heat flux in the flow direction is obtained consistently over a range of simulations, and it is shown to vary linearly with strain rate, as predicted by theory. The additional strain rate dependent component of the heat flux normal to the wall is obtained by fitting the strain rate dependence of the heat flux to the expected form. As a result, the additional terms in the thermal conductivity tensor quantified in this work should be experimentally testable., Comment: 16 pages double column, 11 figures, one table

Published
2019
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6. Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling

Author

Smith, E. R., Theodorakis, P. E., Craster, R. V., and Matar, O. K.

Subjects
Condensed Matter - Soft Condensed Matter, Physics - Fluid Dynamics
Abstract

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide a link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which governs the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modeling and highlight the opportunities for future developments in this area., Comment: 54 pages, 11 figures

Published
2018
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7. A Molecular Dynamics Simulation of the Turbulent Couette Minimal Flow Unit

Author

Smith, E. R.

Subjects
Physics - Fluid Dynamics
Abstract

A molecular dynamics (MD) simulation of planar Couette flow is presented for the minimal channel in which turbulence structures can be sustained. Evolution over a single breakdown and regeneration cycle is compared to computational fluid dynamics (CFD) simulations. Qualitative similar structures are observed and turbulent statistics show excellent quantitative agreement. The molecular scale law of the wall is presented in which stick-slip molecular wall-fluid interactions replace the no-slip conditions. The impact of grid resolution is explored and the observed structures are seen to be dependant on averaging time and length scales. The kinetic energy spectra show a range of scales are present in the molecular system and that spectral content is dependent on the grid resolution employed. The subgrid velocity of the molecules is compared to spatial averaged velocity using joint probability density functions. Molecular trajectories, diffusions and Lagrangian statistics are presented. The importance of sub-grid scales, relevance of the Kolmogorov lengthscale and implications of molecular turbulence are discussed., Comment: 25 pages, 14 figures journal article under review by the Physics of Fluids

Published
2015
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8. Control-volume representation of molecular dynamics

Author

Smith, E. R., Heyes, D. M., Dini, D., and Zaki, T. A.

Subjects
Mathematical Physics, 76A02, 74A25
Abstract

A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions. The Lagrangian molecular system is expressed in terms of an Eulerian CV, which yields an equivalent to Reynolds' Transport Theorem for the discrete system. This approach casts the dynamics of the molecular system into a form that can be readily compared to the continuum equations. The MD equations of motion are reinterpreted in terms of a Lagrangian-to-Control-Volume (\CV) conversion function $\vartheta_{i}$, for each molecule $i$. The \CV function and its spatial derivatives are used to express fluxes and relevant forces across the control surfaces. The relationship between the local pressures computed using the Volume Average (VA, Lutsko, J. Appl. Phys 64, 1152 (1988)) techniques and the Method of Planes (MOP, Todd et al, Phys. Rev. E 52, 1627 (1995)) emerges naturally from the treatment. Numerical experiments using the MD CV method are reported for equilibrium and non-equilibrium (start-up Couette flow) model liquids, which demonstrate the advantages of the formulation. The CV formulation of the MD is shown to be exactly conservative, and is therefore ideally suited to obtain macroscopic properties from a discrete system., Comment: 19 pages, 15 figures

Published
2012
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9. Charge Transport in one Dimension:Dissipative and Non-Dissipative Space-Charge Limited Currents

Author

Holcombe, S. R. and Smith, E. R.

Subjects
Mathematical Physics, Condensed Matter - Other Condensed Matter, Physics - Classical Physics
Abstract

We consider charge transport in nanopores where the dielectric constant inside the nanopore is much greater than in the surrounding material, so that the flux of the electric fields due to the charges is almost entirely confined to the nanopore. That means that we may model the electric fields due to charge densities in the nanopore in terms of average properties across the nanopore as solutions of one dimensional Poisson equations. We develop basic equations for an M component system using equations of continuity to relate concentrations to currents, and flux equations relating currents to concentration gradients and conductivities. We then derive simplified scaled versions of the equations. We develop exact solutions for the one component case in a variety of boundary conditions using a Hopf-Cole transformation, Fourier series, and periodic solutions of the Burgers equation. These are compared with a simpler model in which the scaled diffusivity is zero so that all charge motion is driven by the electric field. In this non-dissipative case, recourse to an admissibility condition is utilised to obtain the physically relevant weak solution of a Riemann problem concerning the electric field. It is shown that the admissibility condition is Poynting's theorem., Comment: v2 contains the minor updates and corrections that have been incorporated into the published article

Published
2010
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10. On the trajectory of discrimination: A meta-analysis and forecasting survey capturing 44 years of field experiments on gender and hiring decisions

Author

Schaerer, M, Plessis, C, Nguyen, M, Aert, R, Tiokhin, L, Lakens, D, Clemente, E, Pfeiffer, T, Dreber, A, Johannesson, M, Clark, C, Uhlmann, E, Abraham, A, Adamus, M, Akinci, C, Alberti, F, Alsharawy, A, Alzahawi, S, Anseel, F, Arndt, F, Balkan, B, Baskin, E, Bearden, C, Benotsch, E, Bernritter, S, Black, S, Bleidorn, W, Boysen, A, Brienza, J, Brown, M, Brown, S, Brown, J, Buckley, J, Buttliere, B, Byrd, N, Cigler, H, Capitan, T, Cherubini, P, Chong, S, Ciftci, E, Conrad, C, Conway, P, Costa, E, Cox, J, Cox, D, Cruz, F, Dawson, I, Demiral, E, Derrick, J, Doshi, S, Dunleavy, D, Durham, J, Elbaek, C, Ellis, D, Ert, E, Espinoza, M, Fullbrunn, S, Fath, S, Furrer, R, Fiala, L, Fillon, A, Forsgren, M, Fytraki, A, Galarza, F, Gandhi, L, Garrison, S, Geraldes, D, Ghasemi, O, Gjoneska, B, Gothilander, J, Gruhn, D, Grieder, M, Hafenbradl, S, Halkias, G, Hancock, R, Hantula, D, Harton, H, Hoffmann, C, Holzmeister, F, Horak, F, Hosch, A, Imada, H, Ioannidis, K, Jaeger, B, Janas, M, Janik, B, Kc, R, Keel, P, Keeley, J, Keller, L, Kenrick, D, Kiely, K, Knutsson, M, Kovacheva, A, Kovera, M, Krivoshchekov, V, Krumrei-Mancuso, E, Kulibert, D, Lacko, D, Lemay, E, Leung, D, Li, F, Lin, H, Lorenzo, K, Lorenzo-Luaces, L, Lou, N, Lovakov, A, Luzardo, A, Macaulay, S, Madan, C, Mahmoud, O, Makel, M, Mari, S, Fages, D, Marsh, A, Mccarthy, R, Mercier, B, Milfont, T, Mittlaender, S, Montoya, A, Moyer, A, Myrseth, K, Navarro-Martinez, D, Nelson, A, Neyse, L, Minghui, N, Niszczota, P, Obrecht, N, Otterbring, T, Panlilio, Z, Park, L, Pauer, S, Pavlov, Y, Pentek, I, Pereyra, J, Perkowski, P, Pew, E, Peynircioglu, Z, Pezzo, M, Pirrone, A, Plonsky, O, Porfirio, J, Pownall, M, Prochnicki, M, Protzko, J, Roer, J, Rahnev, D, Reis, H, Rios, K, Rodrigues, D, Rodriguez, P, Roth, Y, Ruffle, B, Samahita, M, Schmidt, A, Schoemann, M, Schoenegger, P, Schwebel, D, Segovia, A, Sherman, J, Siegenthaler, S, Siem, B, Sirota, M, Smith, E, Stamatogiannakis, A, Stewart-Williams, S, Storage, D, Su, Y, Talbert, E, Todd, A, Tonin, M, Trautmann, S, Travaglino, G, Tsang, J, Veldhuizen, R, Varnum, M, Walf, A, Wallrich, L, Wang, K, Ward, D, Waugh, C, Wingen, T, Woike, J, Wollbrant, C, Wu, S, Wylie, K, Xiao, Q, Xue, S, Yakobi, O, Zayas, V, Zheng, J, Zhong, Y, Zogmaister, C, Zolopa, C, Lisa, N, Chin Wen, O, Dmitry, G, Schaerer M., Plessis C. D., Nguyen M. H. B., Aert R. C. M. V., Tiokhin L., Lakens D., Clemente E. G., Pfeiffer T., Dreber A., Johannesson M., Clark C. J., Uhlmann E. L., Abraham A. T., Adamus M., Akinci C., Alberti F., Alsharawy A. M., Alzahawi S., Anseel F., Arndt F., Balkan B., Baskin E., Bearden C. E., Benotsch E. G., Bernritter S., Black S. R., Bleidorn W., Boysen A. P., Brienza J. P., Brown M., Brown S. E. V., Brown J. W., Buckley J., Buttliere B., Byrd N., Cigler H., Capitan T., Cherubini P., Chong S. Y., Ciftci E. E., Conrad C. D., Conway P., Costa E., Cox J. A., Cox D. J., Cruz F., Dawson I. G. J., Demiral E. E., Derrick J. L., Doshi S., Dunleavy D. J., Durham J. D., Elbaek C. T., Ellis D. A., Ert E., Espinoza M. P., Fullbrunn S. C., Fath S., Furrer R., Fiala L., Fillon A. A., Forsgren M., Fytraki A. T., Galarza F. B., Gandhi L., Garrison S. M., Geraldes D., Ghasemi O., Gjoneska B., Gothilander J., Gruhn D., Grieder M., Hafenbradl S., Halkias G., Hancock R., Hantula D. A., Harton H. C., Hoffmann C. P., Holzmeister F., Horak F., Hosch A. -K., Imada H., Ioannidis K., Jaeger B., Janas M., Janik B., Kc R. P., Keel P. K., Keeley J. W., Keller L., Kenrick D. T., Kiely K. M., Knutsson M., Kovacheva A., Kovera M. B., Krivoshchekov V., Krumrei-Mancuso E. J., Kulibert D., Lacko D., Lemay E. P., Leung D. W., Li F., Lin H., Lorenzo K. E., Lorenzo-Luaces L., Lou N. M., Lovakov A., Luzardo A., MacAulay S. C., Madan C. R., Mahmoud O., Makel M. C., Mari S., Fages D. M., Marsh A. A., McCarthy R. J., Mercier B., Milfont T. L., Mittlaender S., Montoya A. K., Moyer A., Myrseth K. O. R., Navarro-Martinez D., Nelson A. J., Neyse L., Minghui N., Niszczota P., Obrecht N. A., Otterbring T., Panlilio Z. A., Park L. E., Pauer S., Pavlov Y. G., Pentek I., Pereyra J. S., Perkowski P., Pew E., Peynircioglu Z. F., Pezzo M. V., Pirrone A., Plonsky O., Porfirio J. C. C., Pownall M., Prochnicki M. M., Protzko J., Roer J. P., Rahnev D., Reis H. T., Rios K., Rodrigues D. L., Rodriguez P., Roth Y., Ruffle B. J., Samahita M., Schmidt A., Schoemann M., Schoenegger P., Schwebel D. C., Segovia A. M., Sherman J. W., Siegenthaler S., Siem B., Sirota M., Smith E. R., Stamatogiannakis A., Stewart-Williams S., Storage D., Su Y., Talbert E. J., Todd A. R., Tonin M., Trautmann S. T., Travaglino G. A., Tsang J. -A., Veldhuizen R. V., Varnum M. E. W., Walf A. A., Wallrich L., Wang K., Ward D. E., Waugh C. E., Wingen T., Woike J. K., Wollbrant C. E., Wu S., Wylie K., Xiao Q., Xue S. Y., Yakobi O., Zayas V., Zheng J., Zhong Y., Zogmaister C., Zolopa C. S., Lisa N., Chin Wen O., Dmitry G., Schaerer, M, Plessis, C, Nguyen, M, Aert, R, Tiokhin, L, Lakens, D, Clemente, E, Pfeiffer, T, Dreber, A, Johannesson, M, Clark, C, Uhlmann, E, Abraham, A, Adamus, M, Akinci, C, Alberti, F, Alsharawy, A, Alzahawi, S, Anseel, F, Arndt, F, Balkan, B, Baskin, E, Bearden, C, Benotsch, E, Bernritter, S, Black, S, Bleidorn, W, Boysen, A, Brienza, J, Brown, M, Brown, S, Brown, J, Buckley, J, Buttliere, B, Byrd, N, Cigler, H, Capitan, T, Cherubini, P, Chong, S, Ciftci, E, Conrad, C, Conway, P, Costa, E, Cox, J, Cox, D, Cruz, F, Dawson, I, Demiral, E, Derrick, J, Doshi, S, Dunleavy, D, Durham, J, Elbaek, C, Ellis, D, Ert, E, Espinoza, M, Fullbrunn, S, Fath, S, Furrer, R, Fiala, L, Fillon, A, Forsgren, M, Fytraki, A, Galarza, F, Gandhi, L, Garrison, S, Geraldes, D, Ghasemi, O, Gjoneska, B, Gothilander, J, Gruhn, D, Grieder, M, Hafenbradl, S, Halkias, G, Hancock, R, Hantula, D, Harton, H, Hoffmann, C, Holzmeister, F, Horak, F, Hosch, A, Imada, H, Ioannidis, K, Jaeger, B, Janas, M, Janik, B, Kc, R, Keel, P, Keeley, J, Keller, L, Kenrick, D, Kiely, K, Knutsson, M, Kovacheva, A, Kovera, M, Krivoshchekov, V, Krumrei-Mancuso, E, Kulibert, D, Lacko, D, Lemay, E, Leung, D, Li, F, Lin, H, Lorenzo, K, Lorenzo-Luaces, L, Lou, N, Lovakov, A, Luzardo, A, Macaulay, S, Madan, C, Mahmoud, O, Makel, M, Mari, S, Fages, D, Marsh, A, Mccarthy, R, Mercier, B, Milfont, T, Mittlaender, S, Montoya, A, Moyer, A, Myrseth, K, Navarro-Martinez, D, Nelson, A, Neyse, L, Minghui, N, Niszczota, P, Obrecht, N, Otterbring, T, Panlilio, Z, Park, L, Pauer, S, Pavlov, Y, Pentek, I, Pereyra, J, Perkowski, P, Pew, E, Peynircioglu, Z, Pezzo, M, Pirrone, A, Plonsky, O, Porfirio, J, Pownall, M, Prochnicki, M, Protzko, J, Roer, J, Rahnev, D, Reis, H, Rios, K, Rodrigues, D, Rodriguez, P, Roth, Y, Ruffle, B, Samahita, M, Schmidt, A, Schoemann, M, Schoenegger, P, Schwebel, D, Segovia, A, Sherman, J, Siegenthaler, S, Siem, B, Sirota, M, Smith, E, Stamatogiannakis, A, Stewart-Williams, S, Storage, D, Su, Y, Talbert, E, Todd, A, Tonin, M, Trautmann, S, Travaglino, G, Tsang, J, Veldhuizen, R, Varnum, M, Walf, A, Wallrich, L, Wang, K, Ward, D, Waugh, C, Wingen, T, Woike, J, Wollbrant, C, Wu, S, Wylie, K, Xiao, Q, Xue, S, Yakobi, O, Zayas, V, Zheng, J, Zhong, Y, Zogmaister, C, Zolopa, C, Lisa, N, Chin Wen, O, Dmitry, G, Schaerer M., Plessis C. D., Nguyen M. H. B., Aert R. C. M. V., Tiokhin L., Lakens D., Clemente E. G., Pfeiffer T., Dreber A., Johannesson M., Clark C. J., Uhlmann E. L., Abraham A. T., Adamus M., Akinci C., Alberti F., Alsharawy A. M., Alzahawi S., Anseel F., Arndt F., Balkan B., Baskin E., Bearden C. E., Benotsch E. G., Bernritter S., Black S. R., Bleidorn W., Boysen A. P., Brienza J. P., Brown M., Brown S. E. V., Brown J. W., Buckley J., Buttliere B., Byrd N., Cigler H., Capitan T., Cherubini P., Chong S. Y., Ciftci E. E., Conrad C. D., Conway P., Costa E., Cox J. A., Cox D. J., Cruz F., Dawson I. G. J., Demiral E. E., Derrick J. L., Doshi S., Dunleavy D. J., Durham J. D., Elbaek C. T., Ellis D. A., Ert E., Espinoza M. P., Fullbrunn S. C., Fath S., Furrer R., Fiala L., Fillon A. A., Forsgren M., Fytraki A. T., Galarza F. B., Gandhi L., Garrison S. M., Geraldes D., Ghasemi O., Gjoneska B., Gothilander J., Gruhn D., Grieder M., Hafenbradl S., Halkias G., Hancock R., Hantula D. A., Harton H. C., Hoffmann C. P., Holzmeister F., Horak F., Hosch A. -K., Imada H., Ioannidis K., Jaeger B., Janas M., Janik B., Kc R. P., Keel P. K., Keeley J. W., Keller L., Kenrick D. T., Kiely K. M., Knutsson M., Kovacheva A., Kovera M. B., Krivoshchekov V., Krumrei-Mancuso E. J., Kulibert D., Lacko D., Lemay E. P., Leung D. W., Li F., Lin H., Lorenzo K. E., Lorenzo-Luaces L., Lou N. M., Lovakov A., Luzardo A., MacAulay S. C., Madan C. R., Mahmoud O., Makel M. C., Mari S., Fages D. M., Marsh A. A., McCarthy R. J., Mercier B., Milfont T. L., Mittlaender S., Montoya A. K., Moyer A., Myrseth K. O. R., Navarro-Martinez D., Nelson A. J., Neyse L., Minghui N., Niszczota P., Obrecht N. A., Otterbring T., Panlilio Z. A., Park L. E., Pauer S., Pavlov Y. G., Pentek I., Pereyra J. S., Perkowski P., Pew E., Peynircioglu Z. F., Pezzo M. V., Pirrone A., Plonsky O., Porfirio J. C. C., Pownall M., Prochnicki M. M., Protzko J., Roer J. P., Rahnev D., Reis H. T., Rios K., Rodrigues D. L., Rodriguez P., Roth Y., Ruffle B. J., Samahita M., Schmidt A., Schoemann M., Schoenegger P., Schwebel D. C., Segovia A. M., Sherman J. W., Siegenthaler S., Siem B., Sirota M., Smith E. R., Stamatogiannakis A., Stewart-Williams S., Storage D., Su Y., Talbert E. J., Todd A. R., Tonin M., Trautmann S. T., Travaglino G. A., Tsang J. -A., Veldhuizen R. V., Varnum M. E. W., Walf A. A., Wallrich L., Wang K., Ward D. E., Waugh C. E., Wingen T., Woike J. K., Wollbrant C. E., Wu S., Wylie K., Xiao Q., Xue S. Y., Yakobi O., Zayas V., Zheng J., Zhong Y., Zogmaister C., Zolopa C. S., Lisa N., Chin Wen O., and Dmitry G.

Abstract

A preregistered meta-analysis, including 244 effect sizes from 85 field audits and 361,645 individual job applications, tested for gender bias in hiring practices in female-stereotypical and gender-balanced as well as male-stereotypical jobs from 1976 to 2020. A “red team” of independent experts was recruited to increase the rigor and robustness of our meta-analytic approach. A forecasting survey further examined whether laypeople (n = 499 nationally representative adults) and scientists (n = 312) could predict the results. Forecasters correctly anticipated reductions in discrimination against female candidates over time. However, both scientists and laypeople overestimated the continuation of bias against female candidates. Instead, selection bias in favor of male over female candidates was eliminated and, if anything, slightly reversed in sign starting in 2009 for mixed-gender and male-stereotypical jobs in our sample. Forecasters further failed to anticipate that discrimination against male candidates for stereotypically female jobs would remain stable across the decades.

Published
2023

11. Parenteral iron polymaltose changes i:c-terminal FGF23 ratios in iron deficiency, but not in dialysis patients

Author

Tan, S-J, Satake, S, Smith, E R, Toussaint, N D, Hewitson, T D, and Holt, S G

Subjects
Chronic kidney failure -- Care and treatment -- Complications and side effects, Iron deficiency diseases -- Diet therapy, Hemodialysis patients -- Diet therapy -- Physiological aspects, Fibroblast growth factors -- Physiological aspects -- Health aspects, Food/cooking/nutrition, Health
Abstract

Background/Objectives: Iron and phosphate are both vital to many biological cellular processes with central roles in energy metabolism, cellular proliferation and nucleic acid synthesis. Regulatory pathways in some of these metabolic pathways may intersect at fibroblast growth factor 23 (FGF23), a major phosphate regulatory hormone. Iron is reported to induce hypophosphataemia in rare cases, and recent reports suggest that iron deficiency may upregulate FGF23 synthesis by mechanisms involving hypoxia-inducible factor 1[alpha] (HIF1[alpha]). Our objective was to evaluate the effect of administration of intravenous iron polymaltose on intact and c-terminal FGF23 (i:cFGF23) ratios in two independent cohorts of patients, iron-deficient but non-inflamed patients and haemodialysis (HD)-dependent patients, and to examine the balance of synthesis and degradation. Subjects/Methods: We studied biochemical effects of intravenous iron polymaltose on both iFGF23 and cFGF23 fragments and their ratios in two patient groups: iron-deficient patients with normal renal function (ID-norm) and HD patients receiving iron supplementation (HD-ESKD) at a single institution. Patients were tested at baseline, day 4 and day 12 post iron administration. Results: Parenteral iron polymaltose resulted in increased i:cFGF23 ratios in ID-norm patients where circulating cFGF23 levels decreased with no appreciable effect on iFGF23, whereas no significant changes in i:cFGF23 ratios were observed in HD-ESKD patients following intravenous administration of 100mg iron polymaltose. Conclusions: Dysregulation of intracellular FGF23-processing mechanisms may be related to iron deficiency per se rather than iron repletion with iron polymaltose. In ID-norm, i:cFGF23 ratios altered with iron administration without significant clinical alterations in mineral parameters, implying that other regulatory mechanisms may be important. Finally, iron supplementation in HD-ESKD patients does not appear to significantly affect i:cFGF23 ratios already disturbed by a chronic inflammatory or functionally iron-deficient state., Author(s): S-J Tan [sup.1] [sup.2] , S Satake [sup.1] , E R Smith [sup.1] , N D Toussaint [sup.1] [sup.2] , T D Hewitson [sup.1] [sup.2] , S G Holt [...]

Published
2017
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14. Association between convalescent plasma treatment and mortality in COVID-19: a collaborative systematic review and meta-analysis of randomized clinical trials

Author

Axfors, C., Janiaud, P., Schmitt, A. M., van't Hooft, J., Smith, E. R., Haber, N. A., Abayomi, A., Abduljalil, M., Abdulrahman, A., Acosta-Ampudia, Y., Aguilar-Guisado, M., Al-Beidh, F., Alejandria, M. M., Alfonso, R. N., Ali, M., Alqahtani, M., Alzamrooni, A., Anaya, J. -M., Ang, M. A. C., Aomar, I. F., Argumanis, L. E., Averyanov, A., Baklaushev, V. P., Balionis, O., Benfield, T., Berry, S., Birocco, N., Bonifacio, L. B., Bowen, A. C., Bown, A., Cabello-Gutierrez, C., Camacho, B., Camacho-Ortiz, A., Campbell-Lee, S., Cao, D. H., Cardesa, A., Carnate, J. M., Castillo, G. J. J., Cavallo, R., Chowdhury, F. R., Chowdhury, F. U. H., Ciccone, G., Cingolani, Antonella, Climacosa, F. M. M., Compernolle, V., Cortez, C. F. N., Costa Neto, A., D'Antico, S., Daly, J., Danielle, F., Davis, J. S., De Rosa, F. G., Denholm, J. T., Denkinger, C. M., Desmecht, D., Diaz-Coronado, J. C., Diaz Ponce-Medrano, J. A., Donneau, A. -F., Dumagay, T. E., Dunachie, S., Dungog, C. C., Erinoso, O., Escasa, I. M. S., Estcourt, L. J., Evans, A., Evasan, A. L. M., Fareli, C. J., Fernandez-Sanchez, V., Galassi, C., Gallo, J. E., Garcia, P. J., Garcia, P. L., Garcia, J. A., Garigliany, M., Garza-Gonzalez, E., Gauiran, D. T. V., Gaviria Garcia, P. A., Giron-Gonzalez, J. -A., Gomez-Almaguer, D., Gordon, A. C., Gothot, A., Grass Guaqueta, J. S., Green, C., Grimaldi, D., Hammond, N. E., Harvala, H., Heralde, F. M., Herrick, J., Higgins, A. M., Hills, T. E., Hines, J., Holm, K., Hoque, A., Hoste, E., Ignacio, J. M., Ivanov, A. V., Janssen, M., Jennings, J. H., Jha, V., King, R. A. N., Kjeldsen-Kragh, J., Klenerman, P., Kotecha, A., Krapp, F., Labanca, L., Laing, E., Landin-Olsson, M., Laterre, P. -F., Lim, L. -L., Lim, J., Ljungquist, O., Llaca-Diaz, J. M., Lopez-Robles, C., Lopez-Cardenas, S., Lopez-Plaza, I., Lucero, J. A. C., Lundgren, M., Macias, J., Maganito, S. C., Malundo, A. F. G., Manrique, R. D., Manzini, P. M., Marcos, M., Marquez, I., Martinez-Marcos, F. J., Mata, A. M., Mcarthur, C. J., Mcquilten, Z. K., Mcverry, B. J., Menon, D. K., Meyfroidt, G., Mirasol, M. A. L., Misset, B., Molton, J. S., Mondragon, A. V., Monsalve, D. M., Moradi Choghakabodi, P., Morpeth, S. C., Mouncey, P. R., Moutschen, M., Muller-Tidow, C., Murphy, E., Najdovski, T., Nichol, A. D., Nielsen, H., Novak, R. M., O'Sullivan, M. V. N., Olalla, J., Osibogun, A., Osikomaiya, B., Oyonarte, S., Pardo-Oviedo, J. M., Patel, M. C., Paterson, D. L., Pena-Perez, C. A., Perez-Calatayud, A. A., Perez-Alba, E., Perkina, A., Perry, N., Pouladzadeh, M., Poyato, I., Price, D. J., Quero, A. K. H., Rahman, M. M., Rahman, M. S., Ramesh, M., Ramirez-Santana, C., Rasmussen, M., Rees, M. A., Rego, E., Roberts, J. A., Roberts, D. J., Rodriguez, Y., Rodriguez-Bano, J., Rogers, B. A., Rojas, M., Romero, A., Rowan, K. M., Saccona, F., Safdarian, M., Santos, M. C. M., Sasadeusz, J., Scozzari, G., Shankar-Hari, M., Sharma, G., Snelling, T., Soto, A., Tagayuna, P. Y., Tang, A., Tatem, G., Teofili, Luciana, Tong, S. Y. C., Turgeon, A. F., Veloso, J. D., Venkatesh, B., Ventura-Enriquez, Y., Webb, S. A., Wiese, L., Wiken, C., Wood, E. M., Yusubalieva, G. M., Zacharowski, K., Zarychanski, R., Khanna, N., Moher, D., Goodman, S. N., Ioannidis, J. P. A., Hemkens, L. G., Cingolani A. (ORCID:0000-0002-3793-2755), Teofili L. (ORCID:0000-0002-7214-1561), Axfors, C., Janiaud, P., Schmitt, A. M., van't Hooft, J., Smith, E. R., Haber, N. A., Abayomi, A., Abduljalil, M., Abdulrahman, A., Acosta-Ampudia, Y., Aguilar-Guisado, M., Al-Beidh, F., Alejandria, M. M., Alfonso, R. N., Ali, M., Alqahtani, M., Alzamrooni, A., Anaya, J. -M., Ang, M. A. C., Aomar, I. F., Argumanis, L. E., Averyanov, A., Baklaushev, V. P., Balionis, O., Benfield, T., Berry, S., Birocco, N., Bonifacio, L. B., Bowen, A. C., Bown, A., Cabello-Gutierrez, C., Camacho, B., Camacho-Ortiz, A., Campbell-Lee, S., Cao, D. H., Cardesa, A., Carnate, J. M., Castillo, G. J. J., Cavallo, R., Chowdhury, F. R., Chowdhury, F. U. H., Ciccone, G., Cingolani, Antonella, Climacosa, F. M. M., Compernolle, V., Cortez, C. F. N., Costa Neto, A., D'Antico, S., Daly, J., Danielle, F., Davis, J. S., De Rosa, F. G., Denholm, J. T., Denkinger, C. M., Desmecht, D., Diaz-Coronado, J. C., Diaz Ponce-Medrano, J. A., Donneau, A. -F., Dumagay, T. E., Dunachie, S., Dungog, C. C., Erinoso, O., Escasa, I. M. S., Estcourt, L. J., Evans, A., Evasan, A. L. M., Fareli, C. J., Fernandez-Sanchez, V., Galassi, C., Gallo, J. E., Garcia, P. J., Garcia, P. L., Garcia, J. A., Garigliany, M., Garza-Gonzalez, E., Gauiran, D. T. V., Gaviria Garcia, P. A., Giron-Gonzalez, J. -A., Gomez-Almaguer, D., Gordon, A. C., Gothot, A., Grass Guaqueta, J. S., Green, C., Grimaldi, D., Hammond, N. E., Harvala, H., Heralde, F. M., Herrick, J., Higgins, A. M., Hills, T. E., Hines, J., Holm, K., Hoque, A., Hoste, E., Ignacio, J. M., Ivanov, A. V., Janssen, M., Jennings, J. H., Jha, V., King, R. A. N., Kjeldsen-Kragh, J., Klenerman, P., Kotecha, A., Krapp, F., Labanca, L., Laing, E., Landin-Olsson, M., Laterre, P. -F., Lim, L. -L., Lim, J., Ljungquist, O., Llaca-Diaz, J. M., Lopez-Robles, C., Lopez-Cardenas, S., Lopez-Plaza, I., Lucero, J. A. C., Lundgren, M., Macias, J., Maganito, S. C., Malundo, A. F. G., Manrique, R. D., Manzini, P. M., Marcos, M., Marquez, I., Martinez-Marcos, F. J., Mata, A. M., Mcarthur, C. J., Mcquilten, Z. K., Mcverry, B. J., Menon, D. K., Meyfroidt, G., Mirasol, M. A. L., Misset, B., Molton, J. S., Mondragon, A. V., Monsalve, D. M., Moradi Choghakabodi, P., Morpeth, S. C., Mouncey, P. R., Moutschen, M., Muller-Tidow, C., Murphy, E., Najdovski, T., Nichol, A. D., Nielsen, H., Novak, R. M., O'Sullivan, M. V. N., Olalla, J., Osibogun, A., Osikomaiya, B., Oyonarte, S., Pardo-Oviedo, J. M., Patel, M. C., Paterson, D. L., Pena-Perez, C. A., Perez-Calatayud, A. A., Perez-Alba, E., Perkina, A., Perry, N., Pouladzadeh, M., Poyato, I., Price, D. J., Quero, A. K. H., Rahman, M. M., Rahman, M. S., Ramesh, M., Ramirez-Santana, C., Rasmussen, M., Rees, M. A., Rego, E., Roberts, J. A., Roberts, D. J., Rodriguez, Y., Rodriguez-Bano, J., Rogers, B. A., Rojas, M., Romero, A., Rowan, K. M., Saccona, F., Safdarian, M., Santos, M. C. M., Sasadeusz, J., Scozzari, G., Shankar-Hari, M., Sharma, G., Snelling, T., Soto, A., Tagayuna, P. Y., Tang, A., Tatem, G., Teofili, Luciana, Tong, S. Y. C., Turgeon, A. F., Veloso, J. D., Venkatesh, B., Ventura-Enriquez, Y., Webb, S. A., Wiese, L., Wiken, C., Wood, E. M., Yusubalieva, G. M., Zacharowski, K., Zarychanski, R., Khanna, N., Moher, D., Goodman, S. N., Ioannidis, J. P. A., Hemkens, L. G., Cingolani A. (ORCID:0000-0002-3793-2755), and Teofili L. (ORCID:0000-0002-7214-1561)

Abstract

Background: Convalescent plasma has been widely used to treat COVID-19 and is under investigation in numerous randomized clinical trials, but results are publicly available only for a small number of trials. The objective of this study was to assess the benefits of convalescent plasma treatment compared to placebo or no treatment and all-cause mortality in patients with COVID-19, using data from all available randomized clinical trials, including unpublished and ongoing trials (Open Science Framework, https://doi.org/10.17605/OSF.IO/GEHFX). Methods: In this collaborative systematic review and meta-analysis, clinical trial registries (ClinicalTrials.gov, WHO International Clinical Trials Registry Platform), the Cochrane COVID-19 register, the LOVE database, and PubMed were searched until April 8, 2021. Investigators of trials registered by March 1, 2021, without published results were contacted via email. Eligible were ongoing, discontinued and completed randomized clinical trials that compared convalescent plasma with placebo or no treatment in COVID-19 patients, regardless of setting or treatment schedule. Aggregated mortality data were extracted from publications or provided by investigators of unpublished trials and combined using the Hartung–Knapp–Sidik–Jonkman random effects model. We investigated the contribution of unpublished trials to the overall evidence. Results: A total of 16,477 patients were included in 33 trials (20 unpublished with 3190 patients, 13 published with 13,287 patients). 32 trials enrolled only hospitalized patients (including 3 with only intensive care unit patients). Risk of bias was low for 29/33 trials. Of 8495 patients who received convalescent plasma, 1997 died (23%), and of 7982 control patients, 1952 died (24%). The combined risk ratio for all-cause mortality was 0.97 (95% confidence interval: 0.92; 1.02) with between-study heterogeneity not beyond chance (I2 = 0%). The RECOVERY trial had 69.8% and the unpublished evidence 25.3% of

Published
2021

26. Destillation

Author

Banús, A. G., Rosin, J., Schicktanz, S. T., Podbielniak, W. J., Weston, P. E., Rothmann, S. C., Wagner, E. C., Simons, J. K., Gordon, H. B., Simmons, W. H., Hills, C. A., Jelinék, V., Brückner, H., Vincent, P., Rabcewicz-Zubkowski, I., Spiegelberg, E., Mach, F., Herrmann, R., Hershberg, E. B., Huntress, E. H., Steinbrüek, Roßmann, E., Evans, B. S., Perry, J. H., and Smith, E. R.

Published
1934
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28. Elektrometrische, konduktometrische und elektroanalytische Bestimmungen

Author

Müller, Erich, Kogert, H., Fuoss, R. M., Roberts, E. J., Fenwick, F., Popoff, S., Mc Henry, M. J., Lang, R., Miller, V. F., Terrey, H., Klit, A., Rabinowitsch, A. J., Kargin, V. A., Bayle, E., Amy, L., de Brouckére, L., Trénel, M., Thrun, W., Ettisch, G., Joachimsohn, K., Beans, H. T., Walden, Jr., G. H., Washburn, E. W., Smith, E. R., Müller, Robert, Pinter, E., Prett, K., Treadwell, W. D., Schwarzenbach, G., Stern, H., Trümpler, G., Mc Millan, A., Easton, W., Sand, H. J. S., Gane, R., Ingold, C. K., Moldenhauer, W., Ewald, K. F. A., Roth, O., and Vensovitch, N.

Published
1930
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30. Tick communities at the expanding wildlife/cattle interface in the Eastern Cape Province, South Africa: implications for Corridor disease

Author

Smith, E R and Parker, D M

Subjects
buffalo, disease-free, Theileria, parasitic diseases, ticks
Abstract

Corridor disease, transmitted by the brown ear tick (Rhipicephalus appendiculatus), is one of Africa's most pathogenic tick-borne diseases for cattle. With a focus on this species, we investigated the community parameters (richness, diversity and abundance) of ticks in the Eastern Cape, South Africa, and how this may be linked to the increasing wildlife/cattle interface in the region. There were significantly more ticks of a greater diversity and richness at sites positioned at the wildlife/cattle interface ('treatment sites') compared to sites where wildlife was absent (controls). Significantly, R. appendiculatus was only found at the treatment sites. Therefore, it is believed that the wildlife/cattle interface may be playing a crucial role in increasing the occurrence, abundance and distribution of R. appendiculatus in the Eastern Cape. The implications of a Corridor disease outbreak in the region are discussed.

Published
2010

31. A Novel Association between RASA1 Mutations and Spinal Arteriovenous Anomalies.

Author

UCL - Cliniques universitaires Saint-Luc, UCL - MD/CHIR - Département de chirurgie, UCL - MD/BICL - Département de biochimie et de biologie cellulaire, Thiex, R, Revencu, Nicole, Boon, Laurence M., Mulliken, J B, Burrows, P E, Cordisco, M, Dwight, Y, Smith, E R, Vikkula, Miikka, Orbach, D B, UCL - Cliniques universitaires Saint-Luc, UCL - MD/CHIR - Département de chirurgie, UCL - MD/BICL - Département de biochimie et de biologie cellulaire, Thiex, R, Revencu, Nicole, Boon, Laurence M., Mulliken, J B, Burrows, P E, Cordisco, M, Dwight, Y, Smith, E R, Vikkula, Miikka, and Orbach, D B

Abstract

BACKGROUND AND PURPOSE: CM-AVM is a recently recognized autosomal dominant disorder associated with mutations in RASA1. Arteriovenous lesions have been reported in the brain, limbs, and the face in 18.5% of patients. We report a novel association between RASA1 mutations and spinal arteriovenous anomalies. MATERIALS AND METHODS: In a collaborative study, 5 index patients (2 females, 3 males) with spinal AVMs or AVFs and cutaneous multifocal capillary lesions were investigated for the RASA1 gene mutation. RESULTS: All 5 patients were found to have RASA1 mutation (2 de novo, 3 familial), and all had multifocal capillary malformations at birth. Neurologic deficits developed at ages ranging from infancy to early adulthood. All spinal anomalies (2 AVMs at the conus, 1 AVM at the lumbosacral junction, and 1 cervical and 1 cervicothoracic AVF) were complex, extensive, and fast-flow lesions. All patients required treatment based on the clinical and/or radiologic appearance of the lesions. CONCLUSIONS: To our knowledge, an association of RASA1 mutation and spinal AVM/AVF has not been described. MR imaging screening of patients with characteristic CMs and neurologic symptoms presenting at a young age may be useful in detecting the presence of fast-flow intracranial or intraspinal arteriovenous anomalies before potentially significant neurologic insult has occurred.

Published
2009

33. Hepatitis B vaccine uptake among surgeons at a London teaching hospital: how well are we doing?

Author

Smith, E. R., Banatvala, J. E., and Tilzey, A. J.

Subjects
Letter, Infectious Disease Transmission, Patient-to-Professional, Attitude of Health Personnel, Vaccination, Hepatitis B, Occupational Diseases, England, General Surgery, London, Medical Staff, Hospital, Medicine, Humans, Hepatitis B Vaccines, Hospitals, Teaching, Needlestick Injuries, Specialization, Research Article
Abstract

In order to determine the perceptions of surgical staff of the risks of hepatitis B virus (HBV) infection and its prevention through vaccination, and to assess frequency of 'sharps' injuries and compliance with the Department of Health (DoH) recommendations on vaccination, a questionnaire was distributed to surgical staff in the Guy's and St Thomas' Hospital Trust. Only 52 of the 88 surgeons who responded (59%) had documented vaccine-induced immunity to HBV. Eighty-five (97%) had received at least one dose of vaccine but 15 of these (18%) had failed to complete the course. Of the 70 surgeons completing the course, only 56 (80%) had had their immune responses checked and only 44 (63%) admitted sustaining a 'sharps' injury at least once a month, yet only 17% consistently reported these injuries. Those least likely to report were cardiothoracic and obstetric and gynaecology surgeons; these specialties also sustained the highest frequency of 'sharps' injuries. Ophthalmologists, who sustained the lowest rate of injury, were most likely to report. In conclusion, a significant number of surgeons appeared not to have completed a course of hepatitis B vaccine in the presence of a high frequency of 'sharps' injuries. Following the publication of DoH guidelines on protecting workers from HBV, it must be stressed that failure to comply with recommendations may have medicolegal implications.

Published
1996

34. Reply

Author

Smith, E. R., primary, Cai, M. M., additional, McMahon, L. P., additional, Wright, D. A., additional, and Holt, S. G., additional

Published
2012
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38. Reply

Author

Smith, E. R., primary, Ford, M. L., additional, Tomlinson, L. A., additional, Rajkumar, C., additional, and Holt, S. G., additional

Published
2010
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40. Spezifisches Gewicht

Author

Yuster, S. T., Reyerson, L. H., Fester, G. A., Nutting, P. G., Smith, E. R., Wojeieehowski, M., and Davis, D. S.

Published
1938
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50. Tick communities at the expanding wildlife/cattle interface in the Eastern Cape Province, South Africa: implications for Corridor disease.

Author

Smith, E. R. and Parker, D. M.

Subjects
*BROWN ear tick, *COMMUNICABLE diseases, *TICK-borne diseases in animals, *CATTLE diseases, *RHIPICEPHALUS appendiculatus, *PREVENTION
Abstract

Corridor disease, transmitted by the brown ear tick (Rhipicephalus appendicuintus), is one of Africa's most pathogenic tick-borne diseases for cattle. With a focus on this species, we investigated the community parameters (richness, diversity and abundance) of ticks in the Eastern Cape, South Africa, and how this may be linked to the increasing wildlife/cattle interface in the region. There were significantly more ticks of a greater diversity and richness at sites positioned at the wildlife/cattle interface ('treatment sites') compared to sites where wildlife was absent (controls). Significantly, R. appendicuintus was only found at the treatment sites. Therefore, it is believed that the wildlife/cattle interface may be playing a crucial role in increasing the occurrence, abundance and distribution of R. appendiculatus in the Eastern Cape. The implications of a Corridor disease outbreak in the region are discussed. [ABSTRACT FROM AUTHOR]

Published
2010
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