David A. Nicholson

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David A. Nicholson

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Computer Science

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David A. Nicholson's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Computer simulation and the statistical mechanics of adsorption (1982) (721)
Capillary condensation of adsorbates in porous materials. (2011) (296)
FLUID FLOW IN NANOPORES: ACCURATE BOUNDARY CONDITIONS FOR CARBON NANOTUBES (2002) (239)
Fluid flow in nanopores: An examination of hydrodynamic boundary conditions (2001) (167)
Nitrogen Adsorption in Slit Pores at Ambient Temperatures: Comparison of Simulation and Experiment (1994) (162)
Water adsorption on carbon - A review. (2017) (151)
Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 Argon (1975) (146)
Molecular transport in nanopores: a theoretical perspective. (2011) (136)
Intermolecular Potential Function for the Physical Adsorption of Rare Gases in Silicalite (1994) (117)
A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores (1993) (110)
Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water (1990) (94)
Some pitfalls in the use of the Knudsen equation in modelling diffusion in nanoporous materials (2011) (83)
Tractable molecular theory of transport of Lennard-Jones fluids in nanopores. (2004) (83)
Determination of Micropore Size Distribution from Grand Canonical Monte Carlo Simulations and Experimental CO2 Isotherm Data (1997) (81)
Grand ensemble Monte-Carlo studies of physical adsorption (1976) (79)
Transport properties of nitrogen in single walled carbon nanotubes. (2004) (78)
Separation of carbon dioxide-methane mixtures by adsorption: Effects of geometry and energetics on selectivity (1996) (76)
Adsorption and selectivity of carbon dioxide with methane and nitrogen in slit-shaped carbonaceous micropores: Simulation and experiment (1996) (71)
On the Henry constant and isosteric heat at zero loading in gas phase adsorption. (2008) (69)
Adsorption of CH4 and CH4/CO2 mixtures in carbon nanotubes and disordered carbons: a molecular simulation study (2015) (67)
Modeling Fluid Behavior in Well-Characterized Porous Materials (1995) (66)
Hydrodynamic origin of diffusion in nanopores. (2003) (63)
Molecular transport in nanopores (2003) (63)
Grand Ensemble Monte Carlo Simulation of Simple Molecules Adsorbed in Silicalite-1 Zeolite (1995) (62)
On the Cavitation-Like Pore Blocking in Ink-Bottle Pore: Evolution of Hysteresis Loop with Neck Size (2013) (60)
Phonon spectra in model carbon nanotubes (2000) (59)
Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension. (2016) (58)
Transport of simple fluids in nanopores: Theory and simulation (2006) (56)
Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores (1995) (56)
Trace surface analysis with pico-coulomb ion fluences: Direct detection of multiphoton ionized iron atoms from iron-doped silicon targets☆ (1984) (53)
On the cavitation and pore blocking in slit-shaped ink-bottle pores. (2011) (50)
A Grand Canonical Monte-Carlo Study of Lennard-Jones Mixtures in Slit Pores; 2: Mixtures of Two Centre Ethane with Methane (1994) (50)
Characterization of oxygen functional groups on carbon surfaces with water and methanol adsorption (2015) (50)
Using computer simulation to study the properties of molecules in micropores (1996) (48)
Water as a potential molecular probe for functional groups on carbon surfaces (2014) (48)
Prediction of high-pressure adsorption equilibrium of supercritical gases using density functional theory. (2005) (48)
High-pressure adsorption capacity and structure of CO2 in carbon slit pores: theory and simulation. (2004) (48)
Impact of H2O on CO2 Separation from Natural Gas: Comparison of Carbon Nanotubes and Disordered Carbon (2015) (46)
Capillary Models for Porous Media: III. Two-phase flow in a three-dimensional network with Gaussian radius distribution. (1971) (43)
A Transition in the Diffusivity of Adsorbed Fluids through Micropores (1996) (42)
A Monte Carlo integration method to determine accessible volume, accessible surface area and its fractal dimension. (2010) (42)
Simulation studies of methane transport in model graphite micropores (1998) (41)
A Monte Carlo study of fluid water in contact with structureless walls (1981) (40)
Studies of high density water films by computer simulation (1985) (40)
Effect of bending buckling of carbon nanotubes on thermal conductivity of carbon nanotube materials (2012) (39)
Grand canonical Monte Carlo study of Lennard-Jones mixtures in slit pores. Part 3.—Mixtures of two molecular fluids: ethane and propane (1994) (39)
Effects of Adsorbent Deformation on the Adsorption of Gases in Slitlike Graphitic Pores: A Computer Simulation Study (2008) (39)
On the existence of negative excess isotherms for argon adsorption on graphite surfaces and in graphitic pores under supercritical conditions at pressures up to 10,000 atm. (2010) (38)
Molecular simulation of the stepped adsorption isotherm of methane in AlPO4-5 (1994) (37)
Molecular simulation of excess isotherm and excess enthalpy change in gas-phase adsorption. (2009) (35)
Evaporation from an Ink-Bottle Pore: Mechanisms of Adsorption and Desorption (2014) (35)
On the Heat of Adsorption at Layering Transitions in Adsorption of Noble Gases and Nitrogen on Graphite (2010) (34)
Novel approach to the characterization of the pore structure and surface chemistry of porous carbon with Ar, N2, H2O and CH3OH adsorption (2015) (34)
Adsorption in zeolites : intermolecular interactions and computer simulation (1998) (34)
A Simulation Study of Energetic and Structural Heterogeneity in Slit-Shaped Pores (1999) (33)
Henry constant and isosteric heat at zero-loading for gas adsorption in carbon nanotubes. (2008) (33)
On the cavitation and pore blocking in cylindrical pores with simple connectivity. (2011) (33)
Influence of adsorption forces on the flow of dilute gases through porous media (1973) (32)
A simple method for calculating dispersion coefficients for isolated and condensed-phase species (1998) (32)
On the Hysteresis Loop of Argon Adsorption in Cylindrical Pores (2011) (32)
Grand ensemble Monte-Carlo studies of physical adsorption: II. The structure of the adsorbate. Critique of theories of multilayer adsorption for 12-6 argon on a plane homogeneous solid (1976) (31)
Modeling mixture transport at the nanoscale: departure from existing paradigms. (2008) (31)
Molecular theory of adsorption in pore spaces. Part 1.—Isotherms for simple lattice models (1975) (30)
A new molecular model for water adsorption on graphitized carbon black (2014) (30)
On the consistency of NVT, NPT, μVT and Gibbs ensembles in the framework of kinetic Monte Carlo – Fluid phase equilibria and adsorption of pure component systems (2017) (30)
Adsorption of gas mixtures on solid surfaces, theory and computer simulation (1995) (29)
Prediction of carbon dioxide permeability in carbon slit pores (2010) (29)
Pore connectivity and hysteresis in gas adsorption: A simple three-pore model (2013) (28)
Capillary models for porous media I. Two-phase flow in a serial model (1968) (28)
Formaldehyde adsorption in carbon nanopores – New insights from molecular simulation (2019) (27)
Temperature dependence of water adsorption on highly graphitized carbon black and highly ordered mesoporous carbon (2017) (27)
The Adsorption of Argon and Nitrogen in Silicalite-1 Zeolite: A Grand Canonical Monte-Carlo study (1996) (27)
Explanation of the unusual peak of calorimetric heat in the adsorption of nitrogen, argon and methane on graphitized thermal carbon black. (2008) (27)
Ion Pairing in Confined Electrolytes (2003) (26)
On the hysteresis of adsorption and desorption of simple gases in open end and closed end pores (2017) (26)
On the irreversibility of the adsorption isotherm in a closed-end pore. (2013) (26)
Computer simulation of water between metal walls (1986) (26)
On the anatomy of the adsorption heat versus loading as a function of temperature and adsorbate for a graphitic surface. (2008) (26)
Effects of Temperature on Adsorption of Methanol on Graphitized Thermal Carbon Black: A Computer Simulation and Experimental Study (2011) (25)
Monte Carlo simulation of the gas-phase volumetric adsorption system: effects of dosing volume size, incremental dosing amount, pore shape and size, and temperature. (2011) (25)
The interplay between molecular layering and clustering in adsorption of gases on graphitized thermal carbon black--spill-over phenomenon and the important role of strong sites. (2015) (25)
Application of kinetic Monte Carlo method to the vapour–liquid equilibria of associating fluids and their mixtures (2016) (25)
Calculation of the ``surface flow'' of a dilute gas in model pores from first principles (1985) (24)
Interfacial Resistance and Length-Dependent Transport Diffusivities in Carbon Nanotubes (2016) (24)
Monte Carlo Simulation of Adsorption-Induced Deformation in Finite Graphitic Slit Pores (2016) (24)
Adsorption and Diffusion of Methane in Silica Nanopores: A Comparison of Single-Site and Five-Site Models (2012) (24)
Relation between macroscopic conductance and microscopic structural parameters of stochastic networks with application to fluid transport in porous materials (1988) (24)
An undulation theory for condensation in open end slit pores: critical hysteresis temperature & critical hysteresis pore size. (2014) (24)
Close packed transitions in slit-shaped pores: Density functional theory study of methane adsorption capacity in carbon (2002) (24)
A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite (2001) (23)
Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation (2014) (23)
Calculation of the “surface flow” of a dilute gas in model pores from first principles. I. Calculation of free molecule flow in an adsorbent force field by two methods (1979) (23)
A critical assessment of capillary condensation and evaporation equations: a computer simulation study. (2011) (23)
On the mechanism of water adsorption in carbon micropores – A molecular simulation study (2019) (23)
A fundamental approach to molecular flow in pore spaces (1975) (22)
Calculation of the “surface flow” of a dilute gas in model pores from first principles: II. Molecular gas flow in model pores as a function of gas-solid interaction and pore shape (1981) (22)
Capillary models for porous media. V. Flow properties of random networks with various radius distributions (1975) (22)
The role of accessibility in the characterization of porous solids and their adsorption properties (2010) (22)
Friction based modeling of multicomponent transport at the nanoscale. (2008) (22)
Comments on "Diffusion in a mesoporous silica membrane: Validity of the Knudsen diffusion model" by Ruthven, D.M., et al., Chem. Eng. Sci. 64 (2009) 3201-3203 (2010) (22)
Long-range corrections to grand canonical ensemble Monte Carlo calculations for adsorption systems (1978) (21)
A Monte Carlo study of the effects of temperature and of wall separation on the structure and properties of water between metal walls (1987) (21)
An assessment of models for flow-enhanced nucleation in an n-alkane melt by molecular simulation (2019) (21)
A revisit to the Gibbs dividing surfaces and helium adsorption (2011) (21)
Condensation and Evaporation in Slit-Shaped Pores: Effects of Adsorbate Layer Structure and Temperature (2014) (21)
On the identification of the sharp spike in the heat curve for argon, nitrogen, and methane adsorption on graphite: Reconciliation between computer simulation and experiments (2012) (20)
Importance of molecular shape in the adsorption of nitrogen, carbon dioxide and methane on surfaces and in confined spaces (2010) (20)
Investigation of step formation in multilayer adsorption isotherms using a lattice model (1977) (20)
A coherent definition of Henry constant and isosteric heat at zero loading for adsorption in solids – An absolute accessible volume (2018) (20)
Temperature Dependence of Micropore Filling of N2 in Slit-Shaped Carbon Micropores: Experiment and Grand Canonical Monte Carlo Simulation (2003) (20)
Modelling of Mercury Intrusion and Extrusion (1994) (20)
Hysteresis loop and scanning curves of argon adsorption in closed-end wedge pores. (2014) (20)
In-framework ion dipole polarizabilities in non-porous and porous silicates and aluminosilicates, determined from Auger electron spectroscopy data (1993) (20)
Adsorption in alumina pores open at one and at both ends. (2015) (20)
Capillary models for porous media: IV. Flow properties of parallel and serial capillary models with various radius distributions (1973) (19)
A grand ensemble Monte Carlo study of krypton adsorbed on graphite (1983) (19)
Anatomy of Adsorption in Open-End and Closed-End Slit Mesopores: Adsorption, Desorption, and Equilibrium Branches of Hysteresis Loop (2014) (19)
Affinity and Packing of Benzene, Toluene, and p-Xylene Adsorption on a Graphitic Surface and in Pores (2012) (19)
Monte Carlo simulation and experimental studies on the low temperature characterization of nitrogen adsorption on graphite (2013) (19)
New Monte Carlo simulation of adsorption of gases on surfaces and in pores: a concept of multibins. (2011) (19)
On the evolution of the heat spike in the isosteric heat versus loading for argon adsorption on graphite-A new molecular model for graphite & reconciliation between experiment and computer simulation (2017) (19)
Adsorption of water and methanol on highly graphitized thermal carbon black: The effects of functional group and temperature on the isosteric heat at low loadings (2016) (19)
Effects of Surface Structure and Temperature on the Surface Mediation, Layer Concentration and Molecular Projection Area: Adsorption of Argon and Nitrogen onto Graphitized Thermal Carbon Black (2007) (19)
A novel application of kinetic Monte Carlo method in the description of N 2 vapour-liquid equilibria and adsorption (2013) (18)
Gas relative permeability in the capillary-network model (1984) (18)
Computer simulation of argon adsorption on graphite surface from subcritical to supercritical conditions: the behavior of differential and integral molar enthalpies of adsorption. (2010) (18)
On the relative strength of adsorption of gases on carbon surfaces with functional groups: fluid–fluid, fluid–graphite and fluid–functional group interactions (2013) (18)
A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition (2011) (18)
Characterization of a New Solid Having Graphitic Hexagonal Pores with a GCMC Technique (2011) (17)
Capillary models for porous media. Part 2.—Sorption desorption hysteresis in three dimensional networks (1968) (17)
A simulation study of the adsorption of nitrogen in Ca-chabazite (2002) (17)
Analysis of nucleation using mean first-passage time data from molecular dynamics simulation. (2016) (17)
Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic modeling and mesoscopic description (2012) (17)
Development of averaged solid–fluid potential energies for layers and solids of various geometries and dimensionality (2017) (17)
Effects of temperature on the transition from clustering to layering for argon adsorption on substrates of different strength - Parametric map of wetting, pre-wetting and non-wetting (2020) (17)
Heat of adsorption and density distribution in slit pores with defective walls : GCMC simulation studies and comparison with experimental data (2007) (17)
Inhibitory Effect of Adsorbed Water on the Transport of Methane in Carbon Nanotubes. (2017) (16)
Deviation from electroneutrality in cylindrical pores (1999) (16)
Study of heat of adsorption across the capillary condensation in cylindrical pores (2011) (16)
Adsorption induced deformation in graphitic slit mesopores: A Monte Carlo simulation study (2017) (16)
Computer Simulation of Benzene–Water Mixture Adsorption in Graphitic Slit Pores (2012) (16)
Solid deformation induced by the adsorption of methane and methanol under sub- and supercritical conditions. (2012) (16)
Flow-induced inhomogeneity and enhanced nucleation in a long alkane melt (2020) (15)
Existence of ultrafine crevices and functional groups along the edge surfaces of graphitized thermal carbon black. (2015) (15)
Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite (2012) (15)
Modeling self-diffusion of simple fluids in nanopores. (2011) (15)
Flow in capillary systems: II. Low pressure transition flow of gases in short capillaries, rectangular slits, beds of spheres and parallel capillary bundles (1966) (15)
A new and effective Bin–Monte Carlo scheme to study vapour–liquid equilibria and vapour–solid equilibria (2012) (15)
A computational study of calcium cation locations and diffusion in chabazite (1999) (15)
Fluid transport in nanospaces (2009) (15)
An improved model for N2 adsorption on graphitic adsorbents and graphitized thermal carbon black—The importance of the anisotropy of graphene (2017) (14)
The transport of adsorbate mixtures in porous materials: Basic equations for pores with simple geometry (1997) (14)
A grand ensemble Monte Carlo study of model epitaxial rare gas monolayers (1981) (14)
Evaluation of a Model Potential Function for Ar Graphite Interaction using Computer Simulation (1990) (14)
Reconciliation of different simulation methods in the determination of the equilibrium branch for adsorption in pores (2014) (14)
INTERMOLECULAR POTENTIAL FUNCTIONS FOR ADSORPTION IN ZEOLITES STATE OF THE ART AND EFFECTIVE MODELS (1996) (14)
On the existence of a hysteresis loop in open and closed end pores (2015) (14)
Simulation studies of the fluid–solid monolayer transition in argon adsorbed on graphite at 77.5 K (1986) (14)
On the hysteresis of argon adsorption in a uniform closed end slit pore. (2013) (14)
Effects of temperature, pore dimensions and adsorbate on the transition from pore blocking to cavitation in an ink-bottle pore (2014) (14)
Cluster growth and coalescence of argon on weakly adsorbing substrates (2018) (14)
Effects of confinement on the molar enthalpy of argon adsorption in graphitic cylindrical pores: a grand canonical Monte Carlo (GCMC) simulation study. (2011) (13)
A simulation study of the pore size dependence of transport selectivity in cylindrical pores (2002) (13)
Wedge pore model as an alternative to the uniform slit pore model for the determination of pore size distribution in activated carbon (2015) (13)
Exceptionally high performance of charged carbon nanotube arrays for CO2 separation from flue gas (2017) (13)
A GCMC simulation and experimental study of krypton adsorption/desorption hysteresis on a graphite surface. (2016) (13)
The Theory of Transient Flow with Adsorption, in Long, Single Capillaries (1963) (13)
A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surface (2010) (13)
Hysteresis loop and scanning curves for argon adsorbed in mesopore arrays composed of two cavities and three necks (2015) (13)
Multilayer adsorption of benzene on graphitised thermal carbon black—The importance of quadrupole and explicit hydrogen in the potential model (2012) (13)
Effect of pore structure and macroscopic non-homogeneity on the relative gas permeability of porous solids (1985) (12)
Adsorption of Water and Methanol on Highly Graphitized Thermal Carbon Black and Activated Carbon Fibre (2015) (12)
Nonwetting/Prewetting/Wetting Transition of Ammonia on Graphite. (2019) (12)
Packing effects on argon and methanol adsorption inside graphitic cylindrical and slit pores: a GCMC simulation study. (2012) (12)
Simulation study of hysteresis of argon adsorption in a conical pore and a constricted cylindrical pore. (2013) (11)
Molecular Dynamics Simulation Studies of the Density and Temperature Dependence of Self-diffusion in a Cylindrical Micropore (1991) (11)
New method to determine surface area and its energy distribution for nonporous solids: a computer simulation and experimental study. (2010) (11)
SLIP FLOW IN LONG, SINGLE CAPILLARIES: PART II. STEADY-STATE FLOW AND SPECULAR REFLECTION (1965) (11)
On the canonical isotherms for bulk fluid, surface adsorption and adsorption in pores: A common thread. (2019) (11)
A self-consistent method to determine accessible volume, area and pore size distribution (APSD) of BPL, Norit and AX-21 activated carbon (2012) (11)
Effects of Flange Adsorption Affinity and Membrane Porosity on Interfacial Resistance in Carbon Nanotube Membranes. (2018) (11)
On the hysteresis loop and equilibrium transition in slit-shaped ink-bottle pores (2013) (11)
Condensation and Evaporation in Capillaries with Nonuniform Cross Sections (2013) (11)
The role of three-body interactions in the adsorption of argon in silicalite-1 (1995) (11)
Friction between solids and adsorbed fluids is spatially distributed at the nanoscale. (2013) (10)
Development of equations for differential and integral enthalpy change of adsorption for simulation studies. (2011) (10)
Grand Canonical Ensemble Monte Carlo Simulation on a Transputer Array (1990) (10)
ADSORPTION OF ARGON IN SILICALITE. A SEMIEMPIRICAL QUANTUM MECHANICAL STUDY OF THE REPULSIVE INTERACTION (1995) (10)
A method for the determination of accessible surface area, pore volume, pore size and its volume distribution for homogeneous pores of different shapes (2011) (10)
A thermodynamic study of the mid-density scheme to determine the equilibrium phase transition in cylindrical pores (2012) (10)
An efficientmethod to determine chemical potential of mixtures in the isothermal and isobaric bulk phase with kineticMonte Carlo simulation (2016) (10)
Molecular Dynamics Studies of Diffusion in Model Cylindrical Pores at Very Low Densities (1999) (10)
Molecular theory of adsorption in pore spaces. Part 2.—Thermodynamic and molecular lattice model descriptions of capillary condensation (1976) (10)
A molecular simulation study of adsorption and desorption in closed end slit pores: is there a hysteresis loop? (2015) (10)
MONTE CARLO CALCULATIONS FOR THE INTERACTION OF 12-6 ARGON AT 80 K WITH GRAPHITE IN THE REGION OF MONOLAYER ADSORPTION (1977) (10)
On the Nonwetting/Wetting Behavior of Carbon Dioxide on Graphite (2019) (10)
Molecular Simulation of Transport in a Single Micropore (2000) (10)
Hysteresis and scanning curves in linear arrays of mesopores with two cavities and three necks Classification of the scanning curves (2016) (10)
A Monte Carlo study of adsorption-induced deformation in wedge-shaped graphitic micropores (2018) (10)
Effect of the ratio of radius of sphere to radius of cylinder on adsorption and self-diffusion in a sphere-cylinder micropore (1991) (9)
Order-disorder transition of an argon adsorbate in graphitic wedge pores (2020) (9)
Microscopic analysis of adsorption in slit-like pores: layer fluctuations of particle number, layer isosteric heat and histogram of particle number (2011) (9)
Dispersion interaction between adsorbed linear molecules (1988) (9)
Adsorption of argon on graphitized carbon black preloaded with methanol, ammonia and water: The role of adsorption regions and adsorbates (2018) (9)
Flow in capillary systems I: Gases in capillary pairs (1965) (9)
On the 2D-transition, hysteresis and thermodynamic equilibrium of Kr adsorption on a graphite surface. (2015) (9)
An efficient kinetic Monte Carlo scheme for computing Helmholtz free energy and entropy in bulk fluids and adsorption systems (2018) (9)
Determination of absolute adsorption for argon on flat surfaces under sub- and supercritical conditions (2015) (9)
Simulation of Adsorption in Micropores (2000) (9)
On the hysteresis and equilibrium phase transition of argon and benzene adsorption in finite slit pores: Monte Carlo vs. Bin-Monte Carlo (2013) (9)
On the microscopic origin of the temperature evolution of isosteric heat for methane adsorption on graphite. (2017) (9)
Microscopic configurations of methanol molecules in graphitic slit micropores: a computer simulation study. (2013) (8)
On the condensation/evaporation pressures and isosteric heats for argon adsorption in pores of different cross-sections (2013) (8)
GCMC simulation of argon adsorption in wedge shaped mesopores of finite length (2013) (8)
A grand ensemble Monte Carlo investigation of the Bell lattice model for water (1984) (8)
Influence of macroscopic structure on the gas- and surface-phase flow of dilute gases in porous media (1982) (8)
Parameterization of a potential function for the Ca2+ −Ne and Ca2+ −N2 interactions using high-level ab initio data (2000) (8)
A computer simulation and experimental study of the difference between krypton adsorption on a graphite surface and in a graphitic hexagonal pore (2012) (8)
On the phase transition in a monolayer adsorbed on graphite at temperatures below the 2D-critical temperature (2015) (8)
Adsorption of methanol on highly graphitized thermal carbon black effects of the configuration of functional groups and their interspacing (2017) (8)
Many-body interactions and effective potentials in two- and three-dimensional solids and adsorbates (1985) (8)
Scanning curves in wedge pore with the wide end closed: Effects of temperature (2015) (7)
Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite (2013) (7)
Computer modelling of adsorbate transport in nanospaces (1998) (7)
The role of adsorbate size on adsorption of Ne and Xe on graphite. (2018) (7)
First order dispersion energy in the interaction of small molecules with graphite (1984) (7)
Effects of temperature on methanol adsorption on functionalized graphite: Saturation of functional groups (2018) (7)
Rare Gas Probes for Energetic Heterogeneity in Zeolite Pores: Theory And Simulation (1994) (7)
Consistency of NVT, NPT, µVT and Gibbs (NV2T and NPT) with kinetic Monte Carlo schemes (2020) (7)
Computational methodology for determining textural properties of simulated porous carbons. (2017) (7)
Mixed Valency counterions between charged walls: an investigation using Monte Carlo simulation and comparison with Poisson−Boltzmann theory (1989) (7)
On the microscopic origin of the hysteresis loop in closed end pores – Adsorbate restructuring (2016) (7)
Adsorption in micropores (nanopores): a computer appraisal of the Dubinin equations (2009) (7)
A Molecular Dynamics Simulation Study of the Density and Temperature Dependence of Self-diffusion in a “Sphere-cylinder” Micropore (1991) (7)
The flow of a non-adsorbed, collisionless gas through linked spheres — a model for zeolite diffusion (1983) (7)
Novel Method To Determine Accessible Volume, Area, and Pore Size Distribution of Activated Carbon (2011) (7)
Wedge pore modelling of gas adsorption in activated carbon: Consistent pore size distributions (2020) (6)
Scattering and tangential momentum accommodation at a 2D adsorbate–solid interface (2006) (6)
Characterization of Cabot BP280 with argon and nitrogen adsorption at temperatures above and below the triple point – Energetic vs Structural heterogeneities (2020) (6)
Adsorption on ordered and disordered duplex layers of porous anodic alumina. (2015) (6)
Measuring Flow-Induced Crystallization Kinetics of Polyethylene after Processing (2021) (6)
Adsorption of Spherical Molecules in Probing the Surface Topography: 2. Model of Conditional Probabilities (2002) (6)
Capillary models for porous media. VI. Approximate expressions for gaseous Knudsen flow in random networks (1977) (6)
Simulation of Adsorption in Model Microporous Graphite (1991) (6)
A novel and consistent method (TriPOD) to characterize an arbitrary porous solid for its accessible volume, accessible geometrical surface area and accessible pore size (2011) (6)
The Henry constant and isosteric heat at zero loading for adsorption on energetically heterogeneous solids absolute versus excess (2020) (5)
A simulation study of the effects of adsorbent energy on the diffusion of molecules in slit pores: 1 commensurate slit widths (2001) (5)
Effect of the ratio of length of sphere to length of cylinder on adsorption and self-diffusion in a ‘sphere-cylinder’ micropore (1991) (5)
Triple-dipole dispersion interactions between a linear adsorbate and an anisotropic adsorbent (1987) (5)
Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups (2016) (5)
Capillary models for porous media. VII. Study of gaseous flow in the transition from the Knudsen to the counter-diffusion regimes (1977) (5)
Effects of Surface Curvature and Surface Strength on Argon Adsorption in Carbon Nanotubes at Temperatures below the Triple Point (2010) (5)
Monte Carlo optimization scheme to determine the physical properties of porous and nonporous solids. (2010) (4)
SLIP FLOW IN LONG, SINGLE CAPILLARIES: PART III. THE TRANSIENT STATE OF FLOW (1965) (4)
Interbilayer repulsion in nonionic surfactant-water lamellar phases.: 1. A Monte Carlo study of a dipole array model with discrete water molecules (1992) (4)
Wetting/Non-wetting behaviour of quadrupolar molecules (N2, C2H4, CO2) on Planar Substrates (2021) (4)
Molecular theory for the heat of transport of dilute adsorbable gases in model pores (1981) (4)
Interplay between Wetting and Filling of Argon Adsorption in Slit Pores with Different Surface Energies Transition from Filling in Micropores to Capillary Condensation in Mesopores (2019) (4)
On the phase transition of argon adsorption in an open end slit pore—Effects of temperature and pore size (2015) (4)
Rheology of Crystallizing LLDPE. (2020) (4)
In-Crystal Oxygen Polarizability For Porous And Non-Porous Materials (1994) (4)
Structure of methanol sub-monolayer on functionalized graphite at temperatures below the triple point (2019) (4)
Development of kinetic Monte Carlo and Bin-Monte Carlo schemes for simulation of mixtures - vapor-liquid equilibria & adsorption (2013) (4)
Undulation Theory and Analysis of Capillary Condensation in Cylindrical and Spherical Pores (2015) (4)
Capillary models for porous media. VIII. A study of gaseous flow in the transition from the Knudsen to the Poiseuille flow regimes (1978) (4)
MOLECULAR SIMULATION OF ADSORPTION IN POROUS MATERIALS (2004) (3)
Special Issue on “Transport of Fluids in Nanoporous Materials” (2019) (3)
On the explanation of hysteresis in the adsorption of ammonia on graphitized thermal carbon black. (2016) (3)
Comparison of the Adsorption Transitions of Methane and Krypton on Graphite at Sub-Monolayer Coverage (2018) (3)
The role of isosteric enthalpy of adsorption in micropore characterisation: A simulation study. (2000) (3)
On the role of the quadrupole moment of carbon atom on water adsorption on graphite and in graphitic pores (2021) (3)
A computational exploration of cation locations in high- silica Ca-Chabazite (2000) (3)
Knudsen Diffusion in the Sequentially Linked Spherical Pore (1998) (3)
Self Diffusion and Transport in Slit Shaped Pores (1996) (3)
On the resolution of constant isosteric heat of propylene adsorption on graphite in the sub-monolayer coverage region (2017) (3)
Computer simulation of adsorption (1979) (3)
Correlation of isothermal and non-isothermal flow of dilute adsorbable gases in porous media (1981) (3)
On the adsorbate restructuring induced hysteresis of simple gas adsorption in slit micropores (2016) (3)
Adsorbate Transport in Nanopores (2005) (3)
Two-Body and Many-Body Interactions for Argon Adsorbed in Silicalite Zeolites (1993) (3)
Sorption and desorption in non-circular cylinders (1970) (2)
The structure of high-pressure adsorbed fluids in slit-pores (2007) (2)
Momentum Transfer Effects in the Transport of Adsorbate at a Nano-Patterned Surface (2005) (2)
Lattice model simulations of the stacking/unstacking behaviour in thylakoid membranes (1990) (2)
A Monte Carlo study of equilibrium transition in finite cylindrical pores (2014) (2)
On the growth of argon clusters on a weak adsorbent decorated with patches. (2019) (2)
Molecular simulation of volume of mixing, Helmholtz free energy of mixing and entropy of mixing in bulk fluid mixtures (2018) (2)
Molecular Simulation Studies for Steric Hindrance Effects Through the Circular Pore Entrance (1998) (2)
Interbilayer repulsion in nonionic surfactant-water lamellar phases. (1992) (2)
Characterization of non-graphitized carbon blacks: a model with surface crevices. (2021) (2)
On the description of isotherms of CH4 and C2H4 adsorption on graphite from subcritical to supercritical conditions (2013) (2)
A re-assessment of the isosteric heat for CCl4 adsorption on graphite (2019) (1)
Atomic Heat Contributions for Carbon Dioxide Adsorption in IRMOF-1 (2021) (1)
Intermolecular Forces and Simulation in Pores (1997) (1)
Monte Carlo simulations of adsorption of nitrogen/methane mixtures in zeolites (1996) (1)
On the transition from partial wetting to complete wetting of methanol on graphite. (2019) (1)
The fluid-solid potential for a dynamic surface (1992) (1)
Spectroscopic analysis in molecular simulations with discretized Wiener-Khinchin theorem for Fourier-Laplace transformation. (2020) (1)
Two-Phase Flow in a Two-Dimensional Bidisperse Anisotropic Pore Network Model (1990) (1)
Hysteresis in multilayer adsorption calculations (1985) (1)
A Molecular Dynamics Study of Adsorption and Transport of Fluid in Model Micropores (1993) (1)
On the non-equilibrium nature of the nanopore fluid (2012) (1)
Packing Transitions of Lennard Jones fluids in carbon slit pores (2002) (1)
Molecular Selectivity in Slit Shaped Micropores (1996) (1)
Proceedings of Faraday Symposium 20 On Phase-transitions In Adsorbed Layers - General Discussion (1986) (1)
Effects of crystallite stacking on adsorption of ethylene on graphitized thermal carbon black (2021) (1)
On the description of argon adsorption on graphite for temperatures below the 2D-critical temperature (2021) (1)
Fundamentals of gas separation in nanoporous materials (2020) (0)
The Second Virial Coefficients for Water from Monte Carlo Integration Using Reduced Effective Charges (1994) (0)
Adsorption and Relative Permeability in a Two-Dimensional Bidisperse Anisotropic Pore Network Model (1990) (0)
Adsorption and filling in meso‐pores (1975) (0)
A new interpretation of chemical potential in adsorption systems and the vapour–liquid interface (2018) (0)
Identifying the Factors Governing Flow-Enhanced Nucleation in n -Alkanes with Molecular Simulation (2018) (0)
On the crossing of low temperature adsorption isotherms of argon on graphite surface (2007) (0)
Molecular Simulation of Flow-Enhanced Crystal Nucleation in Alkane Melts (2017) (0)
Failure Engineered Heavy Metal Penetrators (1992) (0)
Discretized Wiener-Khinchin theorem for Fourier-Laplace transformation: application to molecular simulations (2020) (0)
Flow Induced Crystallization: Insights from Molecular Simulation (2020) (0)
Failure engineered heavy metal penetrators. Final report, 1 January 1992-31 July 1992 (1992) (0)
A monte Carlo study of the effects of temperature and properties of water between metal walls (1987) (0)
Workshop on Flow-Induced Crystallisation in Polymers (2020) (0)
Adsorption and diffusion of fluids in well-characterized adsorbent materials. Renewal progress report, August 1, 1995 to January 31, 1998 (1999) (0)
Extensional Flow Induced Crystallization of Polyethylene (2014) (0)
A novel algorithm to accelerate the convergence of grand canonical Monte Carlo simulation of non-uniform fluids (2017) (0)
A statistical mechanical study of a model for the stacking/unstacking behaviour of thylakoid membranes (1992) (0)
Experiments and Modeling of Flow-Enhanced Nucleation in LLDPE. (2022) (0)
A simulation study of the low temperature phase diagram of the methane monolayer on graphite: a test of potential energy functions. (2020) (0)
Computer simulation of transport in cylindrical mesopores (2003) (0)
Wiener-Khinchin theorem for Fourier-Laplace transformation; new derivation, and application to molecular simulations (2019) (0)

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