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Preface Cite This: Langmuir 2017, 33, 11095-11101

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Preface to the Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids Special Issue his special issue of Langmuir, “Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids”, is to honor Keith’s remarkable personal and professional achievements on the occasion of his 80th birthday. It follows two successful prior special issues: one in the Journal of Physical Chemistry C in 2007 organized by Erich Müller and Coray Colina to mark his 70th birthday and the other in Molecular Physics in 2002 by Peter Cummings and George Jackson to mark his 65th birthday. Keith started his academic career in 1964 in the Department of Chemical Engineering at the University of Florida, where he co-authored the first text aimed at practical applications of statistical mechanics to fluids, particularly in chemical engineering. In 1976, he moved to the School of Chemical Engineering at Cornell University as the Thomas R. Briggs Professor of Engineering, where he built a vibrant international collaborative laboratory in statistical mechanics and molecular modeling. In 1998, he moved to the Department of Chemical and Biomolecular Engineering at North Carolina State University as the W. H. Clark Distinguished University Professor. There, he has continued his passion for research and expanded his international interactions and collaborations. Keith is, in large part, responsible for introducing statistical mechanics and molecular simulation methods (Monte Carlo and molecular dynamics) to the chemical engineering community, demonstrating their superiority to the older macroscopic engineering approaches for physical property behavior. This led to their becoming vital tools in the chemical engineer’s repertoire. Among his most significant contributions is the development of SAFT, a state-of-the-art equation of state for complex fluids and fluid mixtures based on statistical mechanical perturbation theory. Keith was among the first to realize and exploit the power of statistical mechanical treatments for the adsorption of gases and liquids in nanoporous materials. More recently, he has made major contributions to the characterization of amorphous porous materials through the application of statistical mechanical methods and to the understanding of diffusion processes and chemical reactions in these materials. Keith has supervised over 46 Ph.D. students and 53 postdoctoral associates, 56 of whom hold faculty positions. He has hosted approximately 200 visiting professors and scholars in his laboratory and visited numerous laboratories worldwide. Keith has had an enormous impact on the careers of dozens of faculty members, many of whom were never his direct collaborators in any capacity. He has enthusiastically supported and guided countless researchers throughout their careers and inspired many young chemical engineering faculty. For these reasons, he is one of the most respected and warmly appreciated members of the molecular modeling community in chemical engineering. This special issue starts with Keith’s biography, a list of his graduate students, postdoctoral associates, and visiting professors and scholars, and a list of his publications from 2008 to 2017. Invited papers follow from his former students,

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postdoctoral students, visitors, collaborators, and others in the broad area of statistical mechanical, molecular simulation, and experimental studies of bulk or confined fluids. This special issue reflects his reputation and leadership in this community. Finally, we thank many people for their great efforts in submitting articles to this issue, and we thank Keith for his inspirational guidance of us all.

Photo credited to Liangliang Huang

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BIOGRAPHY OF KEITH E. GUBBINS Academic Career. Keith E. Gubbins was born and raised in Southampton, England, the son of a carpenter and a hair stylist. He began his academic training at Queen Mary College in the University of London, where he received his B.Sc. in chemistry with first class honors in 1958. He went on to receive his Ph.D.

Special Issue: Tribute to Keith Gubbins, Pioneer in the Theory of Liquids Received: September 28, 2017 Published: October 24, 2017 11095

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collaborate with Martin Schoen and Gerhard Findenegg of the Technical University of Berlin on problems of self-assembly on surfaces. This led to a much larger program on self-assembled nanostructures on surfaces involving about a dozen faculty in Berlin and a similar number in the U.S., accompanied by an exchange of doctoral students between the two sides. Over the past 10 years, he has made many lecturing visits to universities and research institutes in China, leading to further cooperative research projects and exchanges. Research Interests. Following the largely experimental studies in his doctoral and postdoctoral research, Keith’s interests turned toward the application of statistical mechanics to problems in chemical engineering and applied physics. Because much of chemical engineering involves the handling and processing of dense fluids and liquids, and because a knowledge of their thermodynamic and transport behavior is essential, it was to these areas that he addressed himself. It is not an exaggeration to say that Keith is largely responsible for the introduction of statistical mechanics and atomistic simulation methods (Monte Carlo and molecular dynamics) into chemical engineering. His research has focused on the development of reliable predictive methods based on statistical mechanics for phase and chemical equilibria of mixtures; equations of state for complex fluid mixtures, particularly those involving associating liquids and polymers; thermodynamics; transport in interfaces, including small droplets, gas−liquid and liquid−liquid interfaces, and nanoporous media; the prediction of viscosity, diffusion coefficients, and thermal conductivities; and natural gas storage in porous media. Among his most significant contributions are the development of a new generation of equations of state for complex fluids and fluid mixtures based on statistical mechanical perturbation theory. During the 1960s, Barker, Henderson, and others developed a successful perturbation theory for liquids composed of spherical molecules. Although this was a milestone, such simple liquids play almost no role in chemical engineering processes that mainly involve mixtures of molecules that are nonspherical, polar, associating, and so on. In 1972, Keith, together with Chris Gray of Guelph, proposed a perturbation theory for liquids of nonspherical molecules and then applied it to more complex mixtures, including polar liquids. This led to many joint papers over the coming decade in which the theory was tested and successfully applied to a wide range of liquid mixtures. However, there still remained an important limitationthe failure of these theories to describe molecular association due to strongly attractive forces, such as hydrogen bonding. In the late 1980s, Michael Wertheim, a mathematical physicist at Rutgers University, developed a highly successful theory for dense fluids in which the molecules associated to form complexes through hydrogen bonding, charge transfer, and other mechanisms. In 1989, Keith, together with co-workers Walter Chapman, George Jackson, and Mac Radosz, proposed an equation of state that they termed statistical associating fluid theory (SAFT) which combined the merits of Wertheim’s associating liquid theory with a perturbation treatment of the nonpolar interactions. The theory proved to be both accurate and highly versatile, encompassing mixtures containing nonpolar, associating, and chain molecules, including polymers. Unlike most existing equations of state at that time, SAFT has a firm foundation in statistical mechanics and works well for strongly associated liquids. It was quickly embraced by many researchers and industries, who went on to apply it to polymers, liquid crystals, electrolytes, surfactant solutions, and interfaces.

degree in chemical engineering from King’s College at the University of London in 1962. The topic of his doctoral research, which was largely experimental, was the kinetics of reactions in fluidized beds. He then journeyed to the University of Florida in Gainesville, where he received postdoctoral training in the mass transport of gases in fuel cells with Robert D. Walker. In 1964, he was hired as an assistant professor in the Department of Chemical Engineering at Florida, and thereafter he moved rapidly through the ranks to become a full professor in 1972. On joining the Florida faculty, he had been asked to teach thermodynamics, and this led to his lifelong interest in the statistical mechanics of fluids. Much of his early work in statistical mechanics was focused on the diffusion and solubility of gases in electrolyte solutions. While at the University of Florida, he coauthored, with the late Tim Reed, Applied Statistical Mechanics (McGraw-Hill, 1973), the first such text aimed at practical applications to fluids, with a particular orientation toward chemical engineering. This was revolutionary for its time; in 1973, very few chemical engineering academics had even heard of statistical mechanics. It was also during his time at Florida that he began a long and very productive collaboration with Chris Gray and Peter Egelstaff at the University of Guelph in Canada. This began as a result of a sabbatical leave spent with Egelstaff, the leading expert in neutron scattering from liquids, a topic Keith was eager to become familiar with. In 1976, Keith moved to Cornell University as the Thomas R. Briggs Professor of Engineering, where he spent the next 22 years, serving 7 years as Director of the School of Chemical Engineering (1983−1990). At Cornell, he was a member of the graduate fields of chemistry, applied physics, applied mathematics, and the history of science, in addition to engineering. During his period as Director, he led a successful effort to raise funds for a renovation of all of the teaching and research laboratories and was responsible for hiring seven new faculty members. While at Cornell, Keith established a unique style of conducting research that has become his signature, a vibrant international collaborative laboratory in statistical mechanics and molecular modeling that sought out and welcomed numerous international visiting scientists. While at Cornell, Keith teamed up with fellow faculty member William “Bill” B. Streett, an internationally renowned expert in high-pressure phase equilibria and molecular simulation of fluids, from whom he learned about the potential of molecular simulation methods. Together they formed a successful joint program involving experimental and theoretical studies of liquid mixtures. Keith also began collaborative research with several experimental groups. These included that of Lionel Staveley, a chemist at Oxford University, that led to a series of publications in which the most recent perturbation theory for polar liquid mixtures was tested against experimental data for carefully selected mixtures. Keith also began ongoing collaborations with ́ Małgorzata Sliwinska-Bartkowiak, a physicist at Adam Mickiewicz University, on the effect of confinement in nanopores on phase transitions; with Katsumi Kaneko at Chiba University (later at Shinshu University) on phase transitions and chemical reactions in porous materials; and with Teresa Bandosz, a chemist at City College of New York on the removal of toxic gases by adsorption. In 1998, he moved to North Carolina State University as the W. H. Clark Distinguished University Professor. There he has continued to expand his international interactions and collaborations. Shortly after arriving in Raleigh, he started to 11096

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Hong Kong, 2007; named one of the “One Hundred Engineers of the Modern Era (Second World War onward)” for significant contributions to the profession and society by the American Institute of Chemical Engineers, 2008; Distinguished Visiting Fellow, Royal Academy of Engineering (London), 2009; named Honorary Professor, Nanjing University of Technology, China, 2009; Rossini Lecture Award, International Association for Chemical Thermodynamics, International Union of Pure & Applied Chemistry, 2012; FOMMS (Foundations of Molecular Modeling and Simulation) Medal 2012 to honor “profound and lasting contribution by one or more individuals to the development of computational methods and their application to the field of molecular-based modeling and simulation”; Lennard-Jones Prize and Lectureship, Royal Society of Chemistry, London, 2013 (recognizing distinguished contributions to statistical mechanics); and Honorary Professor, Chinese Academy of Sciences, Institute of Process Engineering, Beijing 2017. In addition, he has won five awards for undergraduate teaching from the University of Florida and Cornell University. He served as Delegate to the Press for Oxford University Press (1991−2007) and is the founder and Editor of the OUP book series “Topics in Chemical Engineering”. Students. Keith has been the supervisor of 46 Ph.D. students and 53 postdoctoral associates, of whom 56 now hold faculty positions in the United States, Europe (Czech Republic, France, Germany, Ireland, Italy, Poland, Portugal, Spain, U.K.), Asia (China, Hong Kong, India, Japan) and Australia. He has hosted approximately 200 visiting scientists in his laboratory over the last 40 years. What has received less formal recognition are the contributions that Keith has made to the careers of dozens of faculty members, many of whom were never his collaborator in any capacity (student, postdoctoral researcher or visitor). He has been an inspiration to many young chemical engineering faculty, tirelessly encouraging them, frequently and cheerfully writing letters of support, and encouraging them in their professional development. For these reasons, he is one of the most respected and warmly appreciated members of the molecular modeling community in chemical engineering. The following excerpts taken from testimonial letters written to Keith as part of his 80th birthday celebration paint a portrait of Keith’s influence and impact on his students and others. “You changed the lives of so many of us.” “Keith introduced me to statistical thermodynamics and I fell in love instantly.” “I recall being impressed that a professor with a distinguished British accent would be interested in someone like me.” “We celebrate your kind spirit, unflappable energy and undeniable charisma.” “You encouraged me to aim high, cultivate an entrepreneurial spirt, develop my own ideas and to think independently.” “I feel lucky and proud to have been your student.” “I will never forget how you treated me like a princess both at the University and outside.” “My meeting with you in Prague in 1980 changed dramatically the entire course of my life.” “You led me to believe that everyone I meet is a mirror and when I smile to the mirror, the mirror smiles to me.” “Keith’s passion for everything from molecules to birds inspires everyone around him”. “I hope to attend your 90th.” Downtime. As his friends are aware, Keith’s spare time interests include swimming and the history of science, and he has amassed a fine collection of early texts on thermodynamics and statistical mechanics. He is also a keen amateur wildlife photographer and has taken many photo safaris with his family, most recently in South Africa, India, and Brazil.

The SAFT equation is now widely used worldwide in both industry and academia and has become the standard approach in describing complex mixtures. Keith was among the first to realize and exploit the power of statistical mechanical treatments for the adsorption of gases and liquids in nanoporous materials (such as carbons, silicas, and metal−organic framework materials). Such adsorption processes are central to many separation and purification processes as well as catalysis. The density functional theory method developed by Gubbins and co-workers is now universally used in analyzing adsorption isotherms to calculate pore size distributions and the porosity of nanoporous materials. More recently, he has made major contributions to the characterization of amorphous porous materials through the application of statistical mechanical methods and to the understanding of diffusion processes and chemical reactions in these materials. Publications. In the early 1970s, Oxford University Press decided to bring out an International Series of Monographs on Chemistry, intended to be a parallel series to the highly regarded OUP International Series of Monographs on Physics. In 1974, the Editor of the series, John Rowlinson (later Sir John Rowlinson), invited Keith and Chris Gray to author a monograph on the statistical mechanical theory of molecular liquids. The eventual result was a two-volume treatment titled Theory of Molecular Fluids (“molecular” meaning nonspherical, as opposed to spherical, molecules). The first volume, subtitled Fundamentals and appearing in 1984, provided the basic statistical mechanics together with an extensive coverage of the integral equation theories and the perturbation theories for such fluids. The second volume, Applications, coauthored by Gray, Gubbins, and Chris Joslin, appeared in 2011 and covered the application of the theory and molecular simulation to thermodynamic properties, surface phenomena, the structure factor as obtained from diffraction experiments or simulation, dielectric properties, and spectral properties. This monograph remains the authoritative book on molecular, as opposed to atomic, liquids. Keith is the author or coauthor of approximately 500 research publications in refereed scientific journals. These, together with his 4 books, have received more than 35 000 citations. He has delivered numerous named lectureships at universities in the United States, Europe, and Asia. He has held visiting professorships at the University of Oxford (1979−1980, 1986−87), the University of California, Berkeley (1982), Kyoto University (1987), the University of Wisconsin, Madison (1993), Australian National University, Canberra (1993−1994), Imperial College, London (1970−1971, 1994, 2002, 2011), Chiba University (1999), Université Paris-Sud, Orsay, France (2001−2002), University of Hong Kong (2007), and University of Manchester (2009). Awards and Recognition. Keith has received numerous awards for his research. Among the most notable are a Guggenheim Fellowship (1986−1987, Oxford University); Fulbright Senior Scholar (1993−1994, Australian National University); Senior Visiting Fellow (SERC Award, U.K., Oxford University 1986−1987 and Imperial College London 1994); election to the National Academy of Engineering (1989); American Institute of Chemical Engineers (Alpha Chi Sigma Research Award, 1986; William H. Walker Award for distinguished research, 2000; Fellow 2003); American Chemical Society (Joel H. Hildebrand Award for research on liquids); Chercheur de Haute Niveau (French Ministry of Education, 2001); Royal Society (London) Visiting Professor; University of 11097

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LIST OF KEITH E. GUBBINS’ PUBLICATIONS, 2008−2017 (1) Santiso, E. E.; Buongiorno Nardelli, M.; Gubbins, K. E. A Remarkable Shape-Catalytic Effect of Confinement on the Rotational Isomerization of Small Hydrocarbons. J. Chem. Phys. 2008, 128, 034704. (2) Santiso E. E.; Buongiorno Nardelli, M.; Gubbins, K. E. Isomerization Kinetics of Small Hydrocarbons in Confinement. Adsorption 2008, 14, 181−188. ́ M.; Smith, W. R.; Karl (3) Turner, H. C.; Brennan, J. K.; Lisal, Johnson, J.; Gubbins, K. E. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review. Molecular Simulation 2008, 34, 119-146. (4) Huang, L.; Santiso, E. E.; Nardelli, M. B.; Gubbins, K. E. Catalytic Role of Carbons in Methane Decomposition for COand CO2-Free Hydrogen Generation. J. Chem. Phys. 2008, 128, 214702. ́ M.; Cosoli, P.; Smith, W. R.; Jain, S. K.; Gubbins, K. (5) Lisal, E. Molecular-Level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons. Fluid Phase Equilib. 2008, 272, 18−31. (6) Bock, H.; Pikunic, J.; Gubbins, K. E. Models of Porous Carbons. In Adsorption by Carbons; Bottani, E. J., Tascón, J. M. D., Eds.; Elsevier: Oxford, U.K., 2008; Chapter 5, pp 103−132. (7) Liu, Y.-C.; Shen, J.-W.; Gubbins, K. E.; Moore, J. D.; Wu, T.; Wang, Q. Diffusion Dynamics of Water Controlled by Topology of Potential Energy Surface inside Carbon Nanotubes. Phys. Rev. B 2008, 77, 125438. (8) Shao, Q.; Huang, L.; Zhou, J.; Lu, L.; Zhang, L.; Lu, X.; Jiang, S.; Gubbins, K. E.; Shen, W. Molecular Simulation Study of Temperature Effect on Ionic Hydration in Carbon Nanotubes. Phys. Chem. Chem. Phys. 2008, 10, 1896−1906. ́ (9) Sliwiń ska-Bartkowiak, M.; Jazdzewska, M.; Huang, L. L.; Gubbins, K. E. Melting Behavior of Water in Cylindrical Pores: Carbon Nanotubes and Silica Glasses. Phys. Chem. Chem. Phys. 2008, 10, 4909−4919. (10) Bhattacharya, S.; Coasne, B.; Hung, F. R.; Gubbins, K. E. Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies. Langmuir 2009, 25, 5802−5813. (11) Coasne, B.; Alba-Simionesco, C.; Audonnet, F.; Dosseh, G.; Gubbins, K. E. Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores. Langmuir 2009, 25, 10648− 10659. ́ (12) Coasne, B.; Czwartos, J.; Sliwiń ska-Bartkowiak, M.; Gubbins, K. E. Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores. J. Phys. Chem. B 2009, 113, 13874−13881. ́ (13) Czwartos, J.; Sliwiń ska-Bartkowiak, M.; Coasne, B.; Gubbins, K. E. Melting of Mixtures in Silica Nanopores. Pure Appl. Chem. 2009, 81, 1953−1959. (14) Huang, L.; Rocca, D.; Baroni, S.; Gubbins, K. E.; Nardelli, M. B. Molecular Design of Photoactive Acenes for Organic Photovoltaics. J. Chem. Phys. 2009, 130, 194701. (15) Palmer, J. C.; Brennan, J. K.; Hurley, M. M.; Balboa, A.; Gubbins, K. E. Detailed Structural Models for Activated Carbons from Molecular Simulation. Carbon 2009, 47, 2904− 2913. (16) Roussel, T. J.; Bichara, C.; Gubbins, K. E.; Pellenq, R. J.M. Hydrogen Storage Enhanced in Li-Doped Carbon Replica of Zeolites: A Possible Route to Achieve Fuel Cell Demand. J. Chem. Phys. 2009, 130, 174717.

(17) Gubbins, K. E. Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry. Abstr. Pap. Am. Chem. Soc. 2009, 237, 35-COMP. (18) Moore, J. D.; Gubbins, K. E. Multiscale Modeling of the Self-Assembly of Nonionic Poly(oxyethylene) Alkyl Ether Surfactants in Bulk and on Solid Surfaces. Abstr. Pap. Am. Chem. Soc. 2009, 237, 147-COLL. (19) Chen, Q.; Wang, Q.; Liu, Y.-C.; Wu, T.; Kang, Y.; Moore, J. D.; Gubbins, K. E. Energetics Investigation on Encapsulation of Protein/Peptide Drugs in Carbon Nanotubes. J. Chem. Phys. 2009, 131, 015101. (20) Chen, Q.; Moore, J. D.; Liu, Y.-C.; Roussel, T. J.; Wang, Q.; Wu, T.; Gubbins, K. E. Transition from Single-File to Fickian Diffusion for Binary Mixtures in Single-Walled Carbon Nanotubes. J. Chem. Phys. 2010, 133, 094501. ́ (21) Coasne, B.; Czwartos, J.; Sliwiń ska-Bartkowiak, M.; Gubbins, K. E. Freezing of Mixtures Confined in Silica Nanopores: Experiment and Molecular Simulation. J. Chem. Phys. 2010, 133, 084701. (22) Gubbins, K. E.; Moore, J. D. Molecular Modeling of Matter: Impact and Prospects in Engineering. Ind. Eng. Chem. Res. 2010, 49, 3026−3046. (23) Huang, L.; Liu, Y.-C.; Gubbins, K. E.; Nardelli, M. B. TiDecorated C60 as Catalyst for Hydrogen Generation and Storage. Appl. Phys. Lett. 2010, 96, 063111. (24) Liu, Y.-C.; Huang, L.; Gubbins, K. E.; Nardelli, M. B. Dissociation of Water over Ti-Decorated C60. J. Chem. Phys. 2010, 133, 084510. (25) Liu, Y.-C.; Moore, J. D.; Roussel, T. J.; Gubbins, K. E. Dual Diffusion Mechanism of Argon Confined in Single-Walled Carbon Nanotube Bundles. Phys. Chem. Chem. Phys. 2010, 12, 6632−6640. (26) Moore, J. D.; Palmer, J. C.; Liu, Y.-C.; Roussel, T. J.; Brennan, J. K.; Gubbins, K. E. Adsorption and Diffusion of Argon Confined in Ordered and Disordered Microporous Carbons. Appl. Surf. Sci. 2010, 256, 5131−5136. (27) Palmer, J. C.; Llobet, A.; Yeon, S. H.; Fischer, J. E.; Shi, Y.; Gogotsi, Y.; Gubbins, K. E. Modeling the Structural Evolution of Carbide-Derived Carbons Using Quenched Molecular Dynamics. Carbon 2010, 48, 1116−1123. ́ (28) Sliwiń ska-Bartkowiak, M.; Jazdzewska, M.; Gubbins, K. E.; Huang, L. Melting Behavior of Bromobenzene within Carbon Nanotubes. J. Chem. Eng. Data 2010, 55, 4183−4189. (29) Coasne, B.; Alba-Simionesco, C.; Audonnet, F.; Dosseh, G.; Gubbins, K. E. Adsorption, Structure and Dynamics of Benzene in Ordered and Disordered Porous Carbons. Phys. Chem. Chem. Phys. 2011, 13, 3748−3757. (30) Gubbins, K. E.; Liu, Y.-C.; Moore, J. D.; Palmer, J. C. The Role of Molecular Modeling in Confined Systems: Impact and Prospects. Phys. Chem. Chem. Phys. 2011, 13, 58−85. ́ (31) Ratajczak, B.; Sliwiń ska-Bartkowiak, M.; Kozioł, T.; Coasne, B.; Gubbins, K. E. An Apparent Critical Point in Binary Mixtures of Nitrotoluene with Alkanes: Experimental and Simulation Study. J. Comput. Methods Sci. Eng. 2011, 10, 575− 586. ́ (32) Jazdzewska, M.; Sliwiń ska-Bartkowiak, M.; Beskrovnyy, A. I.; Vasilovskiy, S. G.; Ting, S.-W.; Chan, K.-Y.; Huang, L.; Gubbins, K. E. Novel Ice Structures in Carbon Nanopores: Pressure Enhancement Effect of Confinement. Phys. Chem. Chem. Phys. 2011, 13, 9008−9013. (33) Long, Y.; Palmer, J. C.; Coasne, B.; ŚliwińskaBartkowiak, M.; Gubbins, K. E. Pressure Enhancement in 11099

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ReaxFF Molecular Dynamics Simulation. J. Chem. Phys. 2013, 138, 034102. (51) Huang, L.; Seredych, M.; Bandosz, T. J.; Duin, A. C. T. v.; Lu, X.; Gubbins, K. E. Controllable Atomistic Graphene Oxide Model and Its Application in Hydrogen Sulfide Removal. J. Chem. Phys. 2013, 139, 194707. ́ (52) Long, Y.; Sliwiń ska-Bartkowiak, M.; Drozdowski, H.; Kempiński, M.; Phillips, K. A.; Palmer, J. C.; Gubbins, K. E. High Pressure Effect in Nanoporous Carbon Materials: Effects of Pore Geometry. Colloids Surf., A 2013, 437, 33−41. (53) Long, Y.; Palmer, J. C.; Coasne, B.; ŚliwińskaBartkowiak, M.; Jackson, G.;Müller, E. A.; Gubbins, K. E. On the Molecular Origin of High-Pressure Effects in Nanoconfinement: The Role of Surface Chemistry and Roughness. J. Chem. Phys. 2013, 139, 144701. (54) Coasne, B.; Long, Y.; Gubbins, K. E. Pressure Effects in Confined Nanophases. Mol. Simul. 2014, 40, 721−730. ́ (55) Gubbins, K. E.; Long, Y.; Sliwiń ska-Bartkowiak, M. Thermodynamics of Confined Nano-Phases. J. Chem. Thermodyn. 2014, 74, 169−183. (56) Huang, L.; Gubbins, K. E.; Li, L.; Lu, X. Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations. Langmuir 2014, 30, 14832−14840. ́ (57) Sliwiń ska-Bartkowiak, M.; Sterczyńska, A.; Long, Y.; Gubbins, K. E. Influence of Microroughness on the Wetting Properties of Nano-Porous Silica Matrices. Mol. Phys. 2014, 112, 2365−2371. (58) Huang, L.; Gubbins, K. E.: Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation. Z. Phys. Chem. 2015, 229, 1211−1223. ́ (59) Sliwiń ska-Bartkowiak, M.; Jaźdźewska, M.; Trafas, M.; Kaczmarek-Klinowska, M.; Gubbins, K. E. Melting of Eutectic Mixtures in Silica and Carbon Nanopores. J. Chem. Eng. Data 2015, 60, 3093−3100. (60) An, R.; Huang, L.; Long, Y.; Kalanyan, B.; Lu, X.; Gubbins, K. E. Liquid−Solid Nanofriction and Interfacial Wetting. Langmuir 2016, 32, 743−750. (61) Cattes, S. M.; Gubbins, K. E.; Schoen, M. Mean-Field Density Functional Theory of a Nanoconfined Classical, ThreeDimensional Heisenberg Fluid. I. The Role of Molecular Anchoring. J. Chem. Phys. 2016, 144, 194704. (62) Domin, K.; Chan, K.-Y.; Yung, H.; Gubbins, K. E.; Jarek, ́ M.; Sterczynska, A.; Sliwiń ska-Bartkowiak, M. Structure of Ice in Confinement: Water in Mesoporous Carbons. J. Chem. Eng. Data 2016, 61, 4252−4260. (63) Gubbins, K. E. Perturbation Theories of the Thermodynamics of Polar and Associating Liquids: A Historical Perspective. Fluid Phase Equilib. 2016, 416, 3−17. (64) Hu, Y.; Huang, L.; Zhao, S.; Liu, H.; Gubbins, K. E. Effect of Confinement in Nano-Porous Materials on the Solubility of a Supercritical Gas. Mol. Phys. 2016, 114, 3294− 3306. (65) Addington, C. K.; Long, Y.; Gubbins, K. E. The Pressure Tensor for Inhomogeneous Fluids in Cylindrical Geometry: Gas-Liquid and Fluid-Solid Systems. In preparation, 2017. (66) Diallo, S. O.; Jaźdźewska, M.; Palmer, J. C.; Momontov, ́ E.; Gubbins, K. E.; Sliwiń ska-Bartkowiak, M. Dynamics of Water Confined in Activated Carbon Fibers under Pressure. In preparation, 2017. (67) Long, Y.; Addington, C. K.; An, R.; Kemiński, M.; ́ Sliwiń ska-Bartkowiak, M.; Thommes, M.; Gubbins, K. E. Wetting at the Nano-Scale. In preparation, 2017.

Carbon Nanopores: A Major Confinement Effect. Phys. Chem. Chem. Phys. 2011, 13, 17163−17170. (34) Palmer, J. C.; Moore, J. D.; Brennan, J. K.; Gubbins, K. E. Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model. J. Phys. Chem. Lett. 2011, 2, 165−169. (35) Palmer, J. C.; Moore, J. D.; Brennan, J. K.; Gubbins, K. E. Adsorption and Diffusion of Argon in Disordered Nanoporous Carbons. Adsorption 2011, 17, 189−199. (36) Palmer, J. C.; Moore, J. D.; Roussel, T. J.; Brennan, J. K.; Gubbins, K. E. Adsorptive Behavior of CO2, CH4 and Their Mixtures in Carbon Nanospace: A Molecular Simulation Study. Phys. Chem. Chem. Phys. 2011, 13, 3985−3996. (37) Petit, C.; Huang, L.; Jagiello, J.; Kenvin, J.; Gubbins, K. E.; Bandosz, T. J. Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites. Langmuir 2011, 27, 13043−13051. (38) Greschek, M.; Gubbins, K. E.; Schoen, M. Imprinting Substrate Structures onto a Nematic Liquid Crystal. J. Chem. Phys. 2012, 137, 144703. (39) Gubbins, K. E.; Meunier, M. Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke. Mol. Simul. 2012, 38, 1169−1170. (40) Huang, L.; Joshi, K. L.; Duin, A. C. T. v.; Bandosz, T. J.; Gubbins, K. E. ReaxFF Molecular Dynamics Simulation of Thermal Stability of a Cu3(BTC)2 metal-organic framework. Phys. Chem. Chem. Phys. 2012, 14, 11327−11332. (41) Long, Y.; Palmer, J. C.; Coasne, B.; ŚliwińskaBartkowiak, M.; Gubbins, K. E. Under Pressure: Quasi-High Pressure Effects in Nanopores. Microporous Mesoporous Mater. 2012, 154, 19−23. (42) Miao, M.; Liu, Y.-C.; Wang, Q.; Wu, T.; Huang, L.; Gubbins, K. E.; Nardelli, M. B. Activation of Water on the TiO2 (110) surface: The Case of Ti Adatoms. J. Chem. Phys. 2012, 136, 064703. (43) Palmer, J. C.; Gubbins, K. E. Atomistic Models for Disordered Nanoporous Carbons Using Reactive Force Fields. Microporous Mesoporous Mater. 2012, 154, 24−37. (44) Phillips, K. A.; Palmer, J. C.; Gubbins, K. E. Analysis of the Solvation Structure of Rubidium Bromide under Nanoconfinement. Mol. Simul. 2012, 38, 1209−1220. (45) Rosenthal, G.; Gubbins, K. E.; Klapp, S. H. L. SelfAssembly of Model Amphiphilic Janus Particles. J. Chem. Phys. 2012, 136, 174901. ́ (46) Sliwiń ska-Bartkowiak, M.; Drozdowski, H.; Kempinski, M.; Jazdzewska, M.; Long, Y.; Palmer, J. C.; Gubbins, K. E. Structural Analysis of Water and Carbon Tetrachloride Adsorbed in Activated Carbon Fibres. Phys. Chem. Chem. Phys. 2012, 14, 7145−7153. (47) Wei, M.-J.; Zhang, L.; Lu, L.; Zhu, Y.; Gubbins, K. E.; Lu, X. Molecular Behavior of Water in Tio2 Nano-Slits with Varying Coverages of Carbon: A Molecular Dynamics Simulation Study. Phys. Chem. Chem. Phys. 2012, 14, 16536−16543. (48) Diallo, S. O.; Jażdżewska, M.; Palmer, J. C.; Mamontov, ́ E.; Gubbins, K. E.; Sliwiń ska-Bartkowiak, M. Dynamics of Nanoconfined Water under Pressure. Phys. Rev. E 2013, 88, 022316. (49) Gubbins, K. E. The Theory of Non-Electrolyte Solutions: An Historical Review. Mol. Phys. 2013, 111, 3666− 3697. (50) Huang, L.; Bandosz, T.; Joshi, K. L.; Duin, A. C. T. v.; Gubbins, K. E. Reactive Adsorption of Ammonia and Ammonia/Water on CuBTC Metal-Organic Framework: A 11100

DOI: 10.1021/acs.langmuir.7b03390 Langmuir 2017, 33, 11095−11101

Preface

Langmuir (68) Addington, C. K.; Mansell, J. M.; Gubbins, K. E. Computer Simulation of Conductive Linear Sulfur Chains Confined in Carbon Nanotubes. Mol. Simul. 2017, 43, 519−525. (69) An, R.; Huang, L.; Mineart, K. P.; Dong, Y.; Spontak, R. J.; Gubbins, K. E. Adhesion and Friction in Polymer Films on Solid Substrates: Conformal Sites Analysis and Corresponding Surface Measurements. Sof t Matter 2017, 13, 3492−3505. (70) Jain, S. K.; Pellenq, R. J.-M.; Gubbins, K. E.; Peng, X. Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons. Langmuir 2017, 33, 2109−2121. (71) Srivastava, D.; Santiso, E. E.; Gubbins, K. E.; Barroso da Silva, F. L. Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins. Langmuir 2017, doi: 10.1021/acs.langmuir.7b02271. (72) Srivastava, D.; Santiso, E. E.; Gubbins, K. E. Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid-Wall Interactions. Langmuir 2017, doi: 10.1021/ acs.langmuir.7b02260.

Shaoyi Jiang, Senior Editor University of Washington

Carol Hall, Guest Editor North Carolina State University

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DOI: 10.1021/acs.langmuir.7b03390 Langmuir 2017, 33, 11095−11101