Works (70)

2022 article

Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data

Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). MACROMOLECULES, Vol. 1.

By: A. Sattor, A. Pervaje, M. Pasquinelli, S. Khan & E. Santiso

Sources: Web Of Science, ORCID
Added: January 20, 2022

2021 journal article

Can we define a unique microscopic pressure in inhomogeneous fluids?

JOURNAL OF CHEMICAL PHYSICS, 154(8).

By: K. Shi, E. Santiso & K. Gubbins

Sources: Web Of Science, ORCID
Added: March 29, 2021

2021 journal article

DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol

JOURNAL OF PHYSICAL CHEMISTRY A, 125(23), 4943–4956.

By: J. Clark, P. Thacker n, C. McGill, J. Miles, P. Westmoreland, K. Efimenko, J. Genzer, E. Santiso

Sources: Web Of Science, ORCID
Added: June 9, 2021

2021 journal article

SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water

JOURNAL OF PHYSICAL CHEMISTRY B, 125(15), 3867–3882.

By: J. Clark & E. Santiso

Sources: Web Of Science, ORCID
Added: May 24, 2021

2020 journal article

Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

LANGMUIR, 36(7), 1822–1838.

By: K. Shi, E. Santiso & K. Gubbins

Sources: Web Of Science, ORCID
Added: March 23, 2020

2020 journal article

Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study

ACS APPLIED MATERIALS & INTERFACES, 12(42), 47879–47890.

By: C. Walker, J. Genzer & E. Santiso

Sources: Web Of Science, ORCID
Added: December 21, 2020

2020 journal article

Exploring the physicochemical and morphological properties of peptide‐hybridized dendrimers ( DendriPeps ) and their aggregates

Journal of Polymer Science, 58(16), 2234–2247.

Sources: Web Of Science, ORCID, Crossref
Added: July 27, 2020

2020 journal article

Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers

JOURNAL OF CHEMICAL PHYSICS, 152(4).

By: C. Walker, J. Genzer & E. Santiso

Sources: Web Of Science, ORCID
Added: April 6, 2020

2020 journal article

Highly Efficient 1-Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis

ACS CATALYSIS, 10(14), 7535–7542.

By: K. Raghuvanshi, C. Zhu, M. Ramezani n, S. Menegatti, E. Santiso, D. Mason*, J. Rodgers*, M. Janka*, M. Abolhasani

Sources: Web Of Science, ORCID
Added: August 17, 2020

2020 journal article

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561.

By: K. Shi, Y. Shen*, E. Santiso & K. Gubbins

Sources: Web Of Science, ORCID
Added: October 5, 2020

2020 journal article

Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics

JOURNAL OF MATERIALS CHEMISTRY B, 8(17), 3852–3868.

By: J. Schneible, K. Shi, A. Young, S. Ramesh, N. He, C. Dowdey n, J. Dubnansky n, R. Libya ...

Sources: Web Of Science, ORCID
Added: June 1, 2020

2020 journal article

The Young-Laplace equation for a solid-liquid interface

JOURNAL OF CHEMICAL PHYSICS, 153(19).

Sources: Web Of Science, ORCID
Added: February 22, 2021

2020 article

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, pp. 365–387.

By: F. Silva*, P. Carloni*, D. Cheung*, G. Cottone*, S. Donnini*, E. Foegeding, M. Gulzar*, J. Jacquier* ...

Sources: Web Of Science, ORCID
Added: April 27, 2020

2019 journal article

A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds

JOURNAL OF COMPUTATIONAL CHEMISTRY, 40(22), 1946–1956.

By: L. Weiser n & E. Santiso

Sources: Web Of Science, ORCID
Added: July 22, 2019

2019 journal article

Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces

Langmuir, 35(17), 5975–5986.

By: K. Shi n, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: February 5, 2020

2019 journal article

Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene)

JOURNAL OF CHEMICAL PHYSICS, 150(3).

By: C. Walker, J. Genzer & E. Santiso

Sources: NC State University Libraries, ORCID
Added: February 11, 2019

2019 chapter

Molecular Modeling in Crystallization

In A. Myerson, D. Erdemir, & A. Y. Lee (Eds.), Handbook of Industrial Crystallization (3rd ed.). Cambridge University Press.

By: B. Trout, K. Chadwick, J. Chen & E. Santiso

Ed(s): A. Myerson, D. Erdemir & A. Lee

Source: NC State University Libraries
Added: April 23, 2019

2019 article

Molecular simulation of polymers with a SAFT-gamma Mie approach

MOLECULAR SIMULATION.

By: A. Pervaje, C. Walker & E. Santiso

Sources: Web Of Science, ORCID
Added: September 3, 2019

2019 journal article

Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

JOURNAL OF CHEMICAL PHYSICS, 151(10).

By: J. Clark, E. Santiso & A. Frischknecht*

Sources: Web Of Science, ORCID
Added: October 7, 2019

2019 journal article

Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling

CHEMISTRY OF MATERIALS, 31(3), 689–698.

By: A. Mishra, T. Li n, F. Li & E. Santiso

Sources: NC State University Libraries, ORCID
Added: March 4, 2019

2019 journal article

Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content

ACS OMEGA, 4(1), 932–939.

By: J. Tilly, A. Pervaje, D. Inglefield*, E. Santiso, R. Spontak & S. Khan

Sources: Web Of Science, ORCID
Added: March 25, 2019

2019 journal article

Understanding Polymorph Selection of Sulfamerazine in Solution

CRYSTAL GROWTH & DESIGN, 19(12), 6925–6934.

By: C. Liu, F. Cao*, S. Kulkarni*, G. Wood* & E. Santiso

Sources: Web Of Science, ORCID
Added: December 30, 2019

2018 journal article

Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36(6).

By: M. King n, P. Theofanis*, P. Lemaire n, E. Santiso & G. Parsons

Sources: NC State University Libraries, ORCID
Added: December 10, 2018

2018 journal article

Carbon sequestration through CO2 foam-enhanced oil recovery: A green chemistry perspective

Engineering, 4(3), 336–342.

By: J. Clark n & E. Santiso

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

High-density equation of state for a two-dimensional Lennard-Jones solid

The Journal of Chemical Physics, 148(17), 174505.

By: K. Shi n, K. Gu*, Y. Shen*, D. Srivastava n, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: March 26, 2019

2018 journal article

Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field

MACROMOLECULES, 51(23), 9526–9537.

By: A. Pervaje, J. Tilly, D. Inglefield*, R. Spontak, S. Khan & E. Santiso

Sources: NC State University Libraries, ORCID
Added: January 7, 2019

2018 journal article

Modelling nucleation from solution with the string method in the osmotic ensemble

MOLECULAR PHYSICS, 116(21-22), 2998–3007.

By: C. Liu, G. Wood* & E. Santiso

Sources: NC State University Libraries, ORCID
Added: October 16, 2018

2018 journal article

Surface-driven high-pressure processing

Engineering, 4(3), 311–320.

By: K. Gubbins, K. Gu*, L. Huang*, Y. Long*, J. Mansell, E. Santiso, K. Shi, M. Sliwinska-Bartkowiak, D. Srivastava n

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2017 journal article

Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins

Langmuir, 33(42), 11417–11428.

By: D. Srivastava n, E. Santiso, K. Gubbins & F. Barroso da Silva

Sources: Crossref, ORCID
Added: March 26, 2019

2017 journal article

Molecular modeling studies of peptoid polymers

AIMS Materials Science, 4(5), 1029–1051.

By: L. J. Weiser & E. E. Santiso n

Sources: Crossref, ORCID
Added: April 5, 2019

2017 journal article

Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions

Langmuir, 33(42), 11231–11245.

By: D. Srivastava n, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: March 26, 2019

2017 journal article

The Nitric Oxide Dimer Reaction in Carbon Nanopores

The Journal of Physical Chemistry B, 122(13), 3604–3614.

By: D. Srivastava n, C. Turner*, E. Santiso & K. Gubbins

Sources: NC State University Libraries, ORCID, Crossref
Added: August 6, 2018

2016 journal article

A combined approach for predicting the cytotoxic effect of drug-nanoaggregates

Journal of Materials Chemistry B, 4(40), 6516–6523.

By: M. Wojnilowicz*, M. Tortora*, B. Bobay*, E. Santiso, M. Caruso*, L. Micheli*, M. Venanzi*, S. Menegatti, F. Cavalieri*

Sources: Crossref, ORCID
Added: March 26, 2019

2016 journal article

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface

Journal of Chemical Physics, 145(21).

By: X. He*, Y. Shen*, F. Hung* & E. Santiso

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 conference paper

Homogeneous nucleation of [dmim(+)][Cl-] from its supercooled liquid phase: A molecular simulation study

Foundations of molecular modeling and simulation, 107–123.

By: X. He*, Y. Shen*, F. Hung* & E. Santiso

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 chapter

Introduction to Bash Scripting

In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 55–69).

By: E. Santiso

Ed(s): F. Willmore, E. Jankowski & C. Colina

Sources: Crossref, ORCID
Added: April 13, 2019

2016 chapter

Operating Systems Overview

In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 1–29).

By: E. Santiso

Ed(s): F. Willmore, E. Jankowski & C. Colina

Sources: Crossref, ORCID
Added: April 13, 2019

2016 journal article

Perovskite-structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) redox catalysts for partial oxidation of methane

Catalysis Science & Technology, 6(12), 4535–4544.

By: A. Mishra, N. Galinsky, F. He, E. Santiso & F. Li

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

A general method for molecular modeling of nucleation from the melt

Journal of Chemical Physics, 143(17).

By: E. Santiso & B. Trout*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Journal of Colloid and Interface Science, 445, 16–23.

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt

Journal of Chemical Physics, 143(12).

By: X. He*, Y. Shen*, F. Hung* & E. Santiso

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A

The Journal of Chemical Physics, 143(24), 244301.

By: P. Chopade*, B. Sarma*, E. Santiso, J. Simpson*, J. Fry*, N. Yurttas*, K. Biermann*, J. Chen* ...

Sources: Crossref, ORCID
Added: March 26, 2019

2015 journal article

Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Faraday Discussions, 179, 383–420.

By: C. Sun*, W. Sun, S. Price, C. Hughes, J. Ter Horst*, S. Veesler, K. Lewtas, A. Myerson ...

Sources: Crossref, ORCID
Added: March 26, 2019

2014 journal article

Understanding the effect of adsorption on activated processes using molecular theory and simulation

Molecular Simulation, 40(7-9), 664–677.

By: E. Santiso

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture

Journal of Chemical Information and Modeling, 53(7), 1638–1660.

By: E. Santiso, N. Musolino* & B. Trout*

Sources: Crossref, ORCID
Added: March 26, 2019

2013 journal article

On the calculation of solid-fluid contact angles from molecular dynamics

Entropy, 15(9), 3734–3745.

By: E. Santiso, C. Herdes* & E. Muller*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

A general set of order parameters for molecular crystals

Journal of Chemical Physics, 134(6).

By: E. Santiso & B. Trout*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: Preferential binding to local sites on a surface

Langmuir, 27(20), 12396–12404.

By: S. Chunsrivirot*, E. Santiso & B. Trout*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Computer simulations of homogeneous nucleation of benzene from the melt

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 115(35), 10400–10412.

By: M. Shah*, E. Santiso & B. Trout*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Separation of chemical reaction intermediates by metal-organic frameworks

Small (Weinheim An Der Bergstrasse, Germany), 7(16), 2356–2364.

By: A. Centrone*, E. Santiso & T. Hatton*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 chapter

Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials

In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Ed(s): V. Basiuk & P. Ugliengo

Source: NC State University Libraries
Added: April 11, 2019

2009 chapter

Ab initio simulations of chemical reactions in nanostructured carbon materials

In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Ed(s): . V. A. Basiuk & P. Ugliengo

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Sequestration and selective oxidation of carbon monoxide on graphene edges

Journal of Physics. Condensed Matter, 21(35).

By: S. Paul, E. Santiso & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

A Remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons

Journal of Chemical Physics, 128(3).

By: E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation

Journal of Chemical Physics, 128(21).

By: L. Huang, E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Isomerization kinetics of small hydrocarbons in confinement

Adsorption, 14(2-3), 181–188.

By: E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Confinement effects on chemical reactions - Toward an integrated rational catalyst design

Applied Surface Science, 253(13), 5570–5579.

By: E. Santiso, M. Kostov, A. George, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Theoretical study of kinetics of zipping phenomena in biomimetic polymers

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 76(1).

By: A. Jayaraman, E. Santiso, C. Hall & J. Genzer

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

An efficient and robust algorithm for the calculation of gas–liquid critical point of multicomponent petroleum fluids

Fluid Phase Equilibria, 241(1-2), 186–195.

By: H. Hoteit*, E. Santiso & A. Firoozabadi*

Sources: Crossref, ORCID
Added: March 26, 2019

2006 journal article

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

By: E. Santiso & A. Firoozabadi

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde

Journal of Chemical Physics, 125(8).

By: E. Santiso, A. George, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Adsorption and catalysis: The effect of confinement on chemical reactions

Applied Surface Science, 252(3), 766–777.

By: E. Santiso, A. George, C. Turner*, M. Kostov, K. Gubbins, M. Buongiorno-Nardelli n, M. Sliwinska-Bartkowiak*

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

By: E. Santiso & A. Firoozabadi*

Sources: Crossref, ORCID
Added: March 26, 2019

2005 journal article

Dissociation of water on defective carbon substrates

Physical Review Letters, 95(13).

By: M. Kostov, E. Santiso, A. George, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Effect of Confinement on Chemical Reactions

Adsorption, 11(S1), 349–354.

By: E. Santiso, A. George, M. Sliwinska-bartkowiak*, M. Nardelli n & K. Gubbins

Sources: NC State University Libraries, ORCID, Crossref
Added: August 6, 2018

2005 journal article

Effect of Confinement on Freezing of CCl4 in Cylindrical Pores

Adsorption, 11(S1), 391–396.

By: M. Sliwinska-Bartkowiak*, F. Hung, E. Santiso, B. Coasne n, G. Dudziak*, F. Siperstein*, K. Gubbins

Sources: NC State University Libraries, ORCID, Crossref
Added: August 6, 2018

2005 journal article

Molecular modeling of freezing of simple fluids confined within carbon nanotubes

Journal of Chemical Physics, 122(14).

By: F. Hung, B. Coasne, E. Santiso, K. Gubbins, F. Siperstein & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Multi-scale molecular modeling of chemical reactivity

Molecular Simulation, 30(12-Nov), 699–748.

By: E. Santiso & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Dense packing of binary and polydisperse hard spheres

Molecular Physics, 100(15), 2461–2469.

By: E. Santiso & E. Müller*

Sources: Crossref, ORCID
Added: April 11, 2019

1996 chapter

Mass transfer coefficients for the adsorption of pollutants from aqueous effluents using a pore diffusion model

In N. Piccinini & R. Delorenzo (Eds.), Chemical industry and environment II (Vol. 1). Torino: Politecnico di Torino.

By: L. Iturralde, E. Santiso & F. Morales

Ed(s): . N. Piccinini & R. Delorenzo

Source: NC State University Libraries
Added: August 6, 2018