Skip to main content



Publication list by year

Publications in reverse chronological order (most recent atop)

2017 

  • C. Liu, K. Kubo, E. Wang, F. Yang, G. Chen, F.A. Escobedo, G.W. Coates, and P. Chen, “Single polymer growth dynamics”, Science 358, 352-355 (2017). DOI: 10.1126/science.aan6837.
  • Y. Sun, P. Padmanabhan, M. Misra, and F.A. Escobedo, “Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases” Soft Matter 13, 8542-8555 (2017) . DOI:10.1039/C7SM01819C.
  • U. Gupta, T. Hanrath, and F.A. Escobedo, “Modeling the orientational and positional behavior of polyhedral nanoparticles at fluid-fluid interfaces”, Phys. Rev. Materials 1, 055602 (2017). https://doi.org/10.1103/PhysRevMaterials.1.055602
  • F. A. Escobedo, “Optimizing the formation of colloidal compounds with components of different shape”, J. Chem. Phys. 147, 214501 (2017). https://doi.org/10.1063/1.5006047
  • C. Nowak and F.A. Escobedo, “Optimizing the network topology of block copolymer liquid crystal elastomers for enhanced extensibility and toughness”, Physical Rev. Materials 1, 0356601 (2017). DOI: https://doi.org/10.1103/PhysRevMaterials.1.035601.
  • L. Stutzman, J.W. Tester and F.A. Escobedo, “Heat capacities of supercritical fluids via Grand Canonical ensemble”, Molecular Simulation44, 147-155 (2017). http://dx.doi.org/10.1080/08927022.2017.1355553
  • C. Avendano and F. A. Escobedo, “Packing and self-assembly of non-convex colloidal particles: a simulation perspective”, Current Opinion in Colloid & Interface Sci., 30, 62-69 (2017). https://doi.org/10.1016/j.cocis.2017.05.005
  • E. Wang and F.A. Escobedo, “Swelling and Tensile Properties of Tetra-Polyethylene Glycol via Coarse-grained Molecular Models”, Macromolecular Theory and Simulation 26, 1600098, (2017). DOI: 10.1002/mats.201600098.
  • F.A. Escobedo, “Optimizing the formation of solid solutions with components of different shapes”, J. Chem. Phys. 146, 134508 (2017). DOI: 10.1063/1.4979091.
  • M.P.E. Ishmael, L.B. Stutzman, M.Z. Lukawski, F.A. Escobedo, and J.W. Tester, “Heat capacities of supercritical fluid mixtures: Comparing experimental measurements with Monte Carlo molecular simulations for carbon dioxide-methanol mixtures”, J. Supercritical Fluids 123, 40-49 (2017). DOI:10.1016/j.supflu.2016.11.013.

2016 

  • C. Avendano, G. Jackson, E.A. Muller, and F.A. Escobedo, "Assembly of highly open smectic structures formed from interlocking high-symmetry planar nanorings", Proc. Natl. Acad. Sci. USA, 113, 9699-9703. DOI:10.1073/pnas.1604717113
  • C. Nowak and F.A. Escobedo, "Tuning the saw-tooth tensile response and toughness of multiblock copolymer diamond networks", Macromolecules, 49, 6711-6721, (2016). DOI:10.1021/acs.macromol.6b00733.
  • P. Padmanabhan, F. Martinez-Veracoechea, and F. A. Escobedo, "Simulation of free-energies of bicontinuous phases for blends of diblock copolymer and selective homopolymer", Macromolecules 49, 5232-5243 (2016). DOI: 10.1021/acs.macromol.6b00123
  • F.A. Escobedo, "Effect of inter-species selective interactions on the thermodynamics and nucleation free-energy barriers of a tessellating polyhedral compound", J. Chem. Phys. 145, 211903 (2016). Highlighted as JCP Editors' pick. DOI: 10.1063/1.4953862
  • E. Wang and F.A. Escobedo, "Mechanical properties of tetra-polyethylene and tetra-polyethylene oxide diamond networks via molecular dynamics simulations", Macromolecules 49, 2375 (2016). DOI:10.1021/acs.macromol.5b02516
  • M. Khadilkar and F.A. Escobedo, "Phase behavior of polyhedral nanoparticles in parallel confinement", Soft Matter 12, 1506 (2016). Published online on Dec. 2015. DOI:10.1039/c5sm02570b.

2015 

  • B. Savoy and F.A. Escobedo, "Molecular simulation of the effects of humidity and of interfacial Si- and B-hydroxyls on the adhesion energy between glass plates", J. Colloid & Interface Sci. 465, 233 (2016). Published online November 2015. DOI:10.1016/j.jcis.2015.11.024.
  • V. Thapar and F.A. Escobedo, "Simultaneous estimation of free energies and rates using Forward Flux Sampling and Mean Free Passage Times", J. Chem. Phys. 143, 244113 (2015). DOI:10.1063/1.4938248.
  • S. Turgman-Cohen, E. Giannelis, and F.A. Escobedo, "Transport properties of amine/Carbon diaoxide reactive mixtures and implication to carbon capture technologies", ACS Appl. Mater. Interfaces 7, 17603-17613 (2015). DOI:10.1021/acsami.5b04153
  • V. Thapar, T. Hanrath, and F.A. Escobedo, "Entropic self-assembly of freely rotating polyhedral particles confined to a flat interface", Soft Matter 11, 1481 (2015). DOI:10.1039/C4SM02641A 

 

2014

  • K. Muangnapoh, C. Avendano, F. A. Escobedo and C. Liddell-Watson, "Degenerate crystals from colloidal dimers under confinement", Soft Matter 10, 9729-38 (2014). DOI: http://dx.doi.org/10.1039/c4sm01895h
  • M. Khadilkar and F.A. Escobedo, "A heuristic rule for binary superlattice co-assembly: Mixed plastic mesophase of hard polyhedral nanoparticles", Phys. Rev. Lett. 113, 165504 (2014). DOI: http://dx.doi.org/10.1103/PhysRevLett.113.165504
  • V. Thapar and F.A. Escobedo, "Extensions of the interfacial pinning method and application to hard core systems", J. Chem. Phys. 141, 124117 (2014). http://dx.doi.org/10.1063/1.4896054
  • F.A. Escobedo, "Engineering Entropy in soft matter: The Bad, the Ugly, and the Good", Tutorial Review, Soft Matter 10, 8388-8400 (2014). http://dx.doi.org/10.1039/C4SM01646G
  • V. Thapar and F.A. Escobedo, "Localized orientational order chaperons the nucleation of Rotator phases in hard polyhedral particles", Phys. Rev. Lett. 112, 048301 (2014). http://dx.doi.org/10.1103/PhysRevLett.112.048301
  • P. Padmanabhan, M. Chavis, C. Ober, and F. Escobedo "Phase behavior of PMMA-b-HEMA with solvents methanol and THF: Modeling and comparison to experiment", Soft Matter 10, 6172-6181 (2014). http://dx.doi.org/10.1039/c4sm00856a
  • B. M. Aguilera-Mercado, C. Cohen, and F. A. Escobedo, "Saw-tooth Tensile Response of Model Semi-flexible and Block-copolymer Elastomers", Macromolecules 47, 840-850 (2014). http://dx.doi.org/10.1021/ma4020998
  • F.A. Escobedo, "Mapping coexistence lines via free-energy extrapolation. Application to order-disorder phase transitions of hard-core mixtures", J. Chem. Phys. 140, 094102(2014). http://dx.doi.org/10.1063/1.4866764

 

2013

  • N.Y.C. Lin, S. Goyal, X. Cheng, R.N. Zia, F. A. Escobedo, and I. Cohen, "Far-from-equilibrium sheared colloidal liquids: Disentangling relaxation, advection, and shear-induced diffusion", Phys. Rev. E 88, 062309 (2013).
  • M. Khadilkar, U. Agarwal, and F.A. Escobedo, "Phase behavior of binary mixtures of hard convex polyhedra", Soft Matter 9, 11557 (2013).
  • C. Avendano, C.M. Liddell Watson, and F.A. Escobedo, "Directed self-assembly of spherical caps via confinement", Soft Matter 9, 9153-66 (2013).
  • S. Pooja Mahajan, C. Velez-Vega and F.A. Escobedo, "Tilting the balance between Canonical and non-Canonical conformations for the H1 hypervariable loop of a Llama VHH through point mutations", J. Phys. Chem. B . 117, 13-24 (2013).
  • S. Turgman-Cohen, J.C. Araque, E. Hoek, and F.A. Escobedo, "Molecular Dynamics of Equilibrium and Pressure-Driven Transport Properties of Water through LTA-type Zeolites", Langmuir 29, 12389-12399 (2013).

 

2012

  • M. Khaldikar and F.A. Escobedo, "Self-assembly of binary space-tessellating compounds", J. Chem. Phys. 137, 194907 (2012).
  • U. Agarwal and F.A. Escobedo, "Effect of quenched size polydispersity on the ordering transitions of hard polyhedral particles", J. Chem. Phys. 137, 024905 (2012).
  • U. Agarwal and F.A. Escobedo, "Yielding and shear induced melting of 2D mixed crystals of spheres and dimers", Soft Matter 8, 5916 (2012).
  • C. Avendaño and F.A. Escobedo, "Phase behavior of rounded hard squares", Soft Matter 8, 4675 (2012).
  • P. Padmanabhan, F. Martinez-Veracoechea, J.C. Araque, and F.A.Escobedo, "A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers", J. Chem. Phys. 136, 234905 (2012).
  • K. Hur, R.G. Hennig, F.A. Escobedo, and U. Wiesner, "Predicting Chiral Nanostructures, Lattices and Superlattices in Complex Multicomponent Nanoparticle Self-Assembly", Nano Letters 12, 3218 (2012).
  • B. Savoy and F.A. Escobedo, "Simulation study of free-energy barriers in the wetting transition of an oily fluid on a rough surface with re-entrant geometry", Langmuir 28, 16080-90 (2012).
  • S. L. Meadley and F.A. Escobedo, "Thermodynamics and kinetics of bubble nucleation: Simulation methodology", J. Chem. Phys. 137, 074109 (2012).
  • B. Savoy and F.A. Escobedo, "Molecular simulations of wetting of a rough surface by an oily fluid: Effect of topology, chemistry and droplet size on wetting transition rates", Langmuir 28, 3412 (2012).

 

2011

  • U. Agarwal and F.A. Escobedo, "Mesophase behavior of polyhedral particles", Nature Materials 10, 230 (2011).
  • C. Velez-Vega and F.A. Escobedo, "Characterizing the structural behavior of selected A-42 monomers with different solubilities", J. Phys. Chem. B 115, 4900 (2011).
  • S. Goyal and F.A. Escobedo, "Structure and transport properties of polymer grafted nanoparticles", J. Chem. Phys. 135, 184902 (2011).
  • F.A. Escobedo, "Molecular Simulation as a Tool for Product Design in Chemical Engineering", especial issue in "Revista Ingeniería Química UNSA" (50-year anniversary) edited by the Chemical Eng. Dept. of the National University of San Agustin, Arequipa, Peru, November 2011.

 

2010

  • S. J. Gerbode, U. Agarwal, D.C. Ong, C.M. Liddell, F.A. Escobedo and I. Cohen, "Glassy dislocation dynamics in colloidal dimer crystals", Phys. Rev. Lett. 105, 078301 (2010).
  • C. Velez-Vega, E. E. Borrero and F.A. Escobedo, "Kinetics and mechanism of the unfolding N-L transition of Trp-cage in explicit solvent via optimized Forward Flux Sampling simulations", J. Chem. Phys. 133, 105103 (2010).
  • E. Borrero, L. Contreras, M. DeLisa and F.A. Escobedo, "Reaction coordinates and kinetics of protein-fragment reassembly via Forward-flux sampling", Biophysical J. 98 1911 (2010).
  • V. Kalra, F. A. Escobedo and Y.L. Joo, "Effect of shear on nanoparticle dispersion in polymer·melts: A coarse-grained molecular dynamics study", J. Chem. Phys. 132, 024901 (2010).
  • B. Hong, F. A. Escobedo and A.Z. Panagiotopoulos, "Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers", J. Chem. Eng. Data 55, 4273 (2010).
  • B. M. Aguilera-Mercado, G. D. Genesky, F. A. Escobedo, T. M. Duncan and C. Cohen, "2H-NMR and Simulation Studies of Chain Segment Orientation in PDMS Bimodal Networks", Macromolecules 43, 7173 (2010).
  • K. Hur, R. G. Hennig, F. A. Escobedo and U. Wiesner, "Mesoscopic Structure Prediction of Nanoparticle Assembly and Co-Assembly: Theoretical Foundation", J. Chem. Phys. 133, 194108 (2010).

 

2009

· I.D. Hosein, B.S. John, S.H. Lee, F.A. Escobedo and C.M. Liddell, "Rotator and crystalline films via self-assembly of short-bond length colloidal dimers", J. Mat.Chem. 19, 344 (2009).

· F.A. Escobedo, E. Borrero and J.C. Araque, "Transition path sampling and forward flux sampling.Applications to biological systems", J. Physics – Cond. Matter 21, 333101 (2009).

· C. Velez-Vega, E. Borrero and F.A. Escobedo, "Kinetics and reaction coordinate for the isomerization of alanine dipeptide by a forward flux sampling protocol", J. Chem. Phys.130, 225101 (2009).

· M.K. Fenwick and F.A. Escobedo, "Exploration of Factors Affecting the Onset of Follicular Lymphoma through Simulations of the Germinal Center", Bulletin of Mathematical Biology 71, 1432 (2009).

· C. Velez-Vega, M.K. Fenwick and F.A. Escobedo, "Simulated Mutagenesis of the Hypervariable Loops of a Llama VHH Domain for the Recovery of Canonical Conformations", J. Phys. Chem. B 113, 1785 (2009).

· F. Martinez-Veracoechea and F.A. Escobedo, "The Plumber's Nightmare Phase in DBC/Homopolymer blends. A Self-Consistent Field Theory Study", Macromolecules 42, 9058(2009).

· F. Martinez-Veracoechea and F.A. Escobedo, "Bicontinuous Phases in Diblock Copolymer/ Homopolymer Blends: Simulation and Self-Consistent Field Theory", Macromolecules 42, 1775 (2009).

· B. Aguilera, C. Cohen and F.A. Escobedo "Segment orientation distributions in polymer networks via inversion of 2H-NMR spectra through the Maximum-Entropy method", Macromolecules 42, 8889 (2009).

· E. E. Borrero and F.A. Escobedo, "Simulating the kinetics and thermodynamics of transitions via forward flux/umbrella sampling", J. Phys. Chem. B 113, 6434 (2009).

 

2008

· S.H. Lee, S.J. Gerbode, B.S. John, A.K. Wolfang, I. Cohen, F.A. Escobedo and C.M. Liddell, "Synthesis and assembly of nonspherical hollow silica colloids under confinement", J. Mater. Chem. 18, 4912 (2008).

· B.S. John, C. Juhlin and F.A. Escobedo, "Phase behavior of colloidal hard perfect tetragonal parallelepides", J. Chem. Phys. 128, 044909 (2008).

· L. Contreras Martinez, E.E. Borrero, F.A. Escobedo and M.P. DeLisa, "In silico protein fragmentation reveals the importance of critical nuclei on domain reassembly", Biophysical J. 94, 1575 (2008).

· V. Kalra, S. Mendez, F.A. Escobedo and Y.L. Yoo "Coarse-grained molecular dynamics simulation on the placement within symmetric diblock copolymers under flow", J. Chem. Phys. 128, 164909 (2008).

· M. Kobaslija, A.R. Bogdan, S.L. Poe, F.A. Escobedo and D.T. McQuade, "Creating microenvironments using encapsulated polymers", J. Polymer Sci. A 46, 2309 (2008).

· G.D. Genesky, B.M. Aguilera-Mercado, D.M. Bhawe, F.A. Escobedo and C. Cohen "Experiments and Simulations: Enhanced Mechanical Properties of End-Linked Bimodal Elastomers", Macromolecules 41, 8231 (2008).

· E. E. Borrero and F.A. Escobedo "Optimizing the sampling and staging for simulations of rare events via forward flux sampling schemes", J. Chem. Phys. 129, 024115 (2008).

· F.A. Escobedo and F.J. Martinez-Veracoechea "Optimization of expanded ensemble methods", J. Chem. Phys. 129, 154107 (2008).

· F.J. Martinez-Veracoechea and F.A. Escobedo "Variance Minimization of Free Energy Estimates from Optimized Expanded Ensembles", J. Phys. Chem. B. 112, 8120 (2008).

 

2007

· F. Martinez-Veracoechea and F.A. Escobedo "Monte Carlo study of the stabilization of complex bicontinuous phases in Diblock Copolymer Systems" Macromolecules 40, 7354 (2007).

· E. E. Borrero and F.A. Escobedo "Reaction coordinates and transition pathways of rare events via forward flux sampling", J. Chem. Phys. 127, 164101 (2007).

· F.A. Escobedo and F. Martinez-Veracoechea, "Optimized expanded ensembles for simulations involving molecular insertions & deletions. I. closed systems", J. Chem. Phys. 127, 174103 (2007).

· F.A. Escobedo"Optimized expanded ensembles for simulations involving molecular insertions and deletions. II. Open systems", J. Chem. Phys. 127, 174104 (2007).

 

2006

· E. Borrero and F.A. Escobedo, "Folding kinetics of a lattice protein via a forward flux sampling approach", J. Chem. Phys. 125, 164904 (2006).

· L. Contreras, F. Martinez-Veracoechea, P. Pohkarel, A.D. Stroock, F.A. Escobedo and M.P. DeLisa "Protein translocation through a tunnel induces changes in folding kinetics: a lattice model study", Biotechnology and Bioengineering94, 105 (2006).

· F. Martinez-Veracoechea and F.A. Escobedo, "Simulation of the Gyroid phase in off-lattice models of pure diblock copolymer melts", J. Chem. Phys. 125, 104907 (2006).

· D. Choudhary, P. Clancy, R. Shetty and F.A. Escobedo "Computational study of sub-monolayer growth of pentacene", Advanced Functional Materials 16, 1768 (2006).

· F.A. Escobedo and C.R.A. Abreu, "On the use of Transition Matrix methods with extended ensembles", J. Chem. Phys. 124, 104110 (2006).

· F.A. Escobedo "Simulation of the density of states in isothermal and adiabatic ensembles", Phys. Rev. E 73, 056701 (2006).

· C.R.A. Abreu and F.A. Escobedo "A general framework for non-Boltzmann Monte Carlo sampling", J. Chem. Phys. 124, 054116 (2006).

 

2005

· B. John and F.A. Escobedo "Phase behavior of hard colloidal tetragonal prisms - A Monte Carlo simulation study", J. Phys. Chem. B 109, 23008 (2005).

· F.J. Martinez-Veracoechea and F.A. Escobedo "Lattice Monte Carlo simulations of the Gyroid phase in monodisperse and bidisperse block copolymer systems", Macromolecules, 38, 8522 (2005).

· D. Bhawe, C. Cohen and F.A. Escobedo, "Effect of chain stiffness and entanglements on the elastic behavior of model elastomers", J. Chem. Phys. 123, 014909 (2005).

· Gospodinov and F.A. Escobedo "Probability density of macrostates and density of states for multicomponent mixtures from semi-empirical equations of state", Molecular Phys., 103, 3115 (2005).

· C.R.A. Abreu and F.A. Escobedo "A novel Configurational-Bias Monte Carlo method for lattice polymers", Macromolecules, 38, 8532 (2005).

· Gospodinov and F.A. Escobedo, "Multicanonical schemes for mapping out free energy landscapes of single and multi-component systems", J. Chem. Phys. 122, 164103 (2005).

· F.A. Escobedo, "A unified methodological framework for the simulation of nonisothermal ensembles", J. Chem. Phys. 123, 044110 (2005).

 

2004

F.A. Escobedo and Z. Chen, "Liquid crystalline behavior of a semifluorinated oligomer", J. Chem. Phys. 121, 11463 (2004).

· B. John, A. Stroock and F.A. Escobedo, "Cubatic Liquid crystalline behavior in a system of hard cuboids", J. Chem. Phys. 120, 9383 (2004).

· D. Bhawe, C. Cohen and F.A. Escobedo, "Step-wise elastic behavior in a model elastomer", Phys. Rev. Lett. 93, 257804 (2004).

· D. Bhawe, C. Cohen and F.A. Escobedo, "Formation and characterization of semi-flexible networks via Monte Carlo simulations", Macromolecules 37, 3924 (2004).

· Z. Chen and F.A. Escobedo, "Influence of polymer architecture and polymer-wall interaction on partitioning of polymers into a slit", Phys. Rev. E, 69, 021802 (2004).

· Gospodinov and F.A. Escobedo, "Bridging continuum and statistical thermodynamics via equations of states and the density of states", J. Chem. Phys. 120, 10699 (2004).

· M. Fenwick and F.A. Escobedo, "On the use of Acceptance Ratio methods in Multicanonical type simulations", J. Chem. Phys., 120, 3066 (2004).

 

2003

· F.A. Escobedo, "Lyotropic isotropic-nematic transitions in polydisperse chain systems; A simulation study", J. Chem. Phys. 118, 10262 (2003).

· M. Fenwick and F.A. Escobedo, "Hybrid Monte Carlo with Multidimensional Replica Exchanges: Conformational equilibria of the hypervariabe regions of a Llama VHH antibody domain", Biopolymers 68, 160 (2003).

· Z. Chen and F.A. Escobedo, "Simulation of chain-length partitioning in a microfabricated channel via entropic trapping", Molecular Simulation 29, 417 (2003).

· M. Fenwick and F.A. Escobedo, "Expanded Ensemble and Replica Exchange methods for simulation of protein-like systems", J. Chem. Phys. 110, 11998 (2003).

 

2002

· Z. Chen, I. Gospodinov and F.A. Escobedo, "Monte Carlo simulation of the topology and conformational behavior of hyperbranched molecules: Pd-Diimine catalyzed polyethylene", Macromol. Theory & Simul. 11, 126 (2002).

· Z. Chen, C. Cohen and F.A. Escobedo, "Monte Carlo simulation of the effect of entanglements on the swelling & deformation of end-linked polymeric networks", Macromolecules 35, 3296 (2002).

· R. Shetty, F.A. Escobedo, D. Choudhary and P. Clancy, "Characterization of order in simple materials. A pattern recognition approach", J. Chem. Phys. 117, 4000 (2002).

· R. Shetty and F.A. Escobedo, "On the use of Virtual Gibbs ensembles for the direct simulation of fluid-fluid and solid-fluid phase coexistence", J. Chem. Phys. 116, 7957 (2002).

· J. J. de Pablo and F.A. Escobedo, "Perspective: Molecular Simulations in Chemical Engineering: Present and Future", AIChE J. 48, 2716 (2002).

 

2001

· Z. Chen and F.A. Escobedo, "Conformational Properties and Entropic Partitioning of Topologically Complex Polymers under Confinement", Macromolecules 34, 8802 (2001).

· F.A. Escobedo and Z. Chen, "Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures", Molecular Simulation 26, 395 (2001).

· F.A. Escobedo, "Simulation of Bulk, Confined, and Polydisperse Systems. I. A Unified Methodological Framework", J. Chem. Phys. 115, 5642 (2001).

· F.A. Escobedo, "Simulation of Bulk, Confined, and Polydisperse Systems. II. Application to Chain Systems", J. Chem. Phys. 115, 5653 (2001).

 

2000

· Z. Chen and F.A. Escobedo, "A Configurational-bias Approach for the Simulation of Inner sections of Linear and Cyclic Molecules", J. Chem. Phys. 113, 11382 (2000).

· F.A. Escobedo, "Molecular & Macroscopic Modeling of Phase Separation", AIChE J. 46, 2086 (2000).

· F.A. Escobedo, "Simulation and Extrapolation of Coexistence Properties with Single-phase and Two-phase ensembles", J. Chem. Phys. 113, 8444 (2000).

 

1999

· F.A. Escobedo, "Tracing Coexistence Lines in Multicomponent Fluid Mixtures by Molecular Simulation", J. Chem. Phys. 110, 11999 (1999).

· F.A. Escobedo and J.J. de Pablo, "On the Scaling of the Upper Critical Solution Temperature of Binary Polymer Blends with Chain Length", Macromolecules 32, 900 (1999).

· F.A. Escobedo and J.J. de Pablo, "Molecular Simulation of Polymeric Networks and Gels: Phase behavior and Swelling", Physics Reports 318, 85 (1999).

· F.A. Escobedo and J.J. de Pablo, "Simulation of Swelling in Polymeric Gels with Sub- & Super-critical Solvents", J. Chem. Phys. 110, 1290 (1999).

· J.J. de Pablo, Q.L. Yan and F.A. Escobedo, "Simulation of Phase Transitions in Fluids", Annual Rev. Phys. Chem. 50, 377 (1999).

· J.J. de Pablo and F.A. Escobedo, "Monte Carlo Simulation Methods for Polymers", chapter in the Encyclopedia of Computational Chemistry, Ed. G. Schaeffer, J. Wiley & Sons, England, 1999.

· J.J. de Pablo and F.A. Escobedo, "Monte Carlo Methods for Polymeric Systems", in Monte Carlo Methods in Chemical Physics; Adv. Chem. Phys. 105, 337 (1999).

1998

· F.A. Escobedo, "Novel Pseudo-ensembles for Simulation of Multicomponent Phase Equilibria", J. Chem. Phys. 108, 8761 (1998).

· S.K. Nath, F.A. Escobedo and J.J. de Pablo, "Simulation of Phase Equilibria for Alkane Mixtures", Ind. Eng. Chem. Res. 37, 3195 (1998).

· S.K. Nath, F.A. Escobedo and J.J. de Pablo, "On the Simulation of Vapor-Liquid Equilibrium for Alkanes", J. Chem. Phys. 108, 9905 (1998).

· F.A. Escobedo, D.S. Fryer and J.J. de Pablo, "Study of Thermophysical properties of Ultrathin Photoresist Films", Proc. SPIE3332, 735 (1998).

· F.A. Escobedo, "A Solid-liquid Batch Extractor", Chem. Eng. Comm. 167, 73 (1998).

1997

· F.A. Escobedo and J.J. de Pablo, "Monte Carlo Simulation of Athermal Mesogenic Chains. Pure Systems, Mixtures, and Constrained Environments", J. Chem. Phys. 106, 9858 (1997).

· J.K. Suen, F.A. Escobedo and J.J. de Pablo, "Monte Carlo Simulation of Polymer Chain Collapse in an Athermal Solvent", J. Chem. Phys. 106, 1288 (1997).

· F.A. Escobedo and J.J. de Pablo, "Simulation and Theory of the Swelling of Athermal Gels", J. Chem. Phys. 106, 793 (1997).

· F.A. Escobedo and J.J. de Pablo, "Phase Behavior of Model Polymeric Networks and Gels", Molec. Phys. 90, 437 (1997).

· F.A. Escobedo and J.J. de Pablo, "Pseudo Ensemble Simulations and Gibbs-Duhem Integrations for Polymers" J. Chem. Phys. 106, 2911 (1997).

· F.A. Escobedo, "Gibbs-Duhem Integrations in Lattice Systems", Europhys. Lett. 40, 111 (1997).

1996

· F.A. Escobedo and J.J. de Pablo, "Simulation and Prediction of Vapour-Liquid Equilibria for Chain Molecules", Molec. Phys. 87, 347 (1996).

· F.A. Escobedo and J.J. de Pablo, "Simulation of Chain Molecules for Prediction of Thermodynamic Properties", Fluid Phase Equil. 116, 312 (1996).

· F.A. Escobedo and J.J. de Pablo, "Monte Carlo Simulation of Branched and Crosslinked Polymers", J. Chem. Phys. 104, 4788 (1996).

· F.A. Escobedo and J.J. de Pablo, "Expanded Grand Canonical and Gibbs Ensemble Monte Carlo Simulation of Polymers", J. Chem. Phys. 105, 4391 (1996).

· F.A. Escobedo and J.J. de Pablo, "Chemical Potential and Dimensions of Chain Molecules in Athermal Environments", Molec. Phys. 89, 1733 (1996).

1995

· F.A. Escobedo and J.J. de Pablo, "Chemical Potential and Equations of State of Hard Core Chain Molecules", J. Chem. Phys. 103, 1946 (1995).

· F.A. Escobedo and J.J. de Pablo, "Monte Carlo Simulation of the Chemical Potential of Polymers in an Expanded Ensemble", J. Chem. Phys. 103, 2703 (1995).

· F.A. Escobedo and J.J. de Pablo, "Extended Configurational Bias Monte Carlo Methods for Simulation of Flexible Molecules", J. Chem. Phys. 102, 2636 (1995).

· F.A. Escobedo and J.J. de Pablo, "A New Method for Generating Volume Changes in Isobaric-Isothermal Monte Carlo Simulation", Macromol. Theory Simul. 4, 691 (1995).

· F.A. Escobedo and H.J. Viljoen, "Reaction Fronts in a Porous Medium. Approximation Techniques versus Numerical Solution", Ind. Eng. Chem. Res. 34, 794 (1995).

1994

· F.A. Escobedo and H.J. Viljoen, "Modeling of Porous Radiant Burners with Large Extinction Coefficients", Canandian J. of Chem. Eng. 72, 805 (1994).

1993

· F.A. Escobedo and H.J. Viljoen, "Analysis of Steady-State Reaction Fronts in a Porous Medium", AIChE J. 39, 1680 (1993).