Alexander V. Neimark

Professor II & Director of Graduate Program

M.S. Mechanical Engineering, Moscow State University, 1973
Ph.D. Chemical Engineering, Institute of Chemical Industry, 1977
D.Sc. Physical Chemistry, Moscow State University, 1988

Tel: (732) 445-0834
email: aneimark@rci.rutgers.edu

Modeling and Characterization of Nanophases and Nanostructured Materials: from Molecular to Macroscopic Scales.

  My research interests cover a broad spectrum of topics in statistical mechanics, thermodynamics and molecular simulation of nanoscale systems, characterization of porous materials, adsorption, interfacial flow and wetting, and other processes, which involve interactions of fluids and biomolecules with nanoporous material

   Nanoporous materials, which contain micro- and mesopores, have numerous applications in biotechnology and medicine, electronics, fuel cells, gas and energy storage, catalysis, separations, environmental protection, emission control, and other modern nanotechnologies. They include active carbons, nanotubes and zeolites, mesoporous molecular sieves, silica and other inorganic oxides, nanostructured substrates and chips for biorecognition, polymeric permselective membranes, various fibrous materials, nanocomposites, pharmaceuticals, etc.

   Recent revolutionary advances in synthesis of advanced materials provide new pathways to engineer unique nanostructures with ordered and hierarchical pore networks. However, molecular mechanisms of nanostructure formation and behavior of fluids confined to nanopores are still poorly understood. Nanophases differ significantly from their bulk counterparts. Currently available methods for pore structure characterization are primarily based on macroscopic thermodynamics, and, thus, are not applicable at the nanoscale level.

   We apply modern methods of statistical mechanics and interfacial thermo- and hydrodynamics to study interactions of fluids with nanostructured materials over a wide range of scales, fruitfully combining multiscale modeling and simulations with high-resolution experimental studies. The program stands out for its versatility and prolific mixture of fundamental and industry-oriented projects. For example, the producers of adsorption equipment have commercialized our density functional theory methods for pore structure analysis.

   We study adsorption and phase transformations in nanoscale pores of adsorbents and catalysts, nucleation in nanophases, nanosegregation and transport in polyelectrolyte membranes for fuel cells and protective clothing, equilibrium, stability and dynamics of thin films and contact lines on nanostructured surfaces, wetting, capillary flows, and micro- and nanofluidics of polymer solutions and biofluids with various biomedical, human protection, and environmental applications. Recently, I initiated several projects on novel nanofibrous materials made of carbon nanotubes and polymer nanofibers. We explore applicability of these materials as conduits in nanofluidics machinery, supports for biomedical sensors, and interfaces with neural tissue.

1. A. V. Neimark and A. Vishnyakov Phase transitions and criticality in small systems: vapor-liquid transition in nanoscale spherical cavities., Journal of Physical Chemistry, 2006, V.110, p.p.9403-9412.

2. P.I. Ravikovitch, A. Vishnyakov, A.V. Neimark, M.R. Carrott, P.A. Russo, P.J. Carrott. Characterization of Micro-Mesoporous Materials from Nitrogen and Toluene Adsorption: Experiment and Modeling, Langmuir, 2006, V.22, p.p.513 -516.

3. B. Smarsly, M. Thommes, P.I. Ravikovitch, A.V. Neimark. Adsorption Hysteresis of Nitrogen and Argon in the Pore Networks of Novel Micro-Mesoporous Silicas. Langmuir, 2006, V. 22, p.p. 756-764.

4. A. V. Neimark and A. Vishnyakov, The Birth of a Bubble: a Molecular Simulation Study - Journal of Chemical Physics, 2005, V.122, 054707.

5. A. V. Neimark and A. Vishnyakov, - Vapor-to-Droplet Transition in LJ Fluid: Simulation Study of Nucleation Barriers Using the Ghost Field Method. Journal of Physical Chemistry, 2005, V. 109, p.p. 5962-5976.

6. D. Rivin, G. Meermeier, N.S. Schneider, A. Vishnyakov and A. V. Neimark, - Simultaneous Transport of Water and Organic Molecules through Polyelectrolyte Membranes - Journal of Physical Chemistry B, 2004, V.108, p.p. 8900-8909.

7. A. Vishnyakov, P.I. Ravikovitch, A. V. Neimark,M. Bülow, Q.M. Wang,Nanopore Structure and Sorption Properties of Cu-BTC Metal-Organic Framework- Nano Letters, 2003, Vol.3, p.p.713-718.

8. A. V. Neimark, S..Ruetsch, K.G. Kornev, P.I. Ravikovitch, P. Poulin, S. Badaire, and M. Maugey. -Hierarchical Pore Structure and Wetting Properties of Single Wall Carbon Nanotube Fibers - Nano Letters, 2003, Vol.3, p.p.419-423.

9. A. V. Neimark, P.I. Ravikovitch, and A. Vishnyakov. -Bridging Scales from Molecular Simulations to Classical Thermodynamics: Density Functional Theory of Capillary Condensation in Nanopores - J. Physics: Condensed Matter, 2003, Vol.15, p.p. 347-365.

10. A. V. Bazilevsky, K.G. Kornev, A.N. Rozhkov, and A.V. Neimark. -Spontaneous absorption of viscous and viscoelastic fluids by capillaries and porous substrates - J. Colloid Interface Science, 2003, Vol. 262, p.p.16-24.

11. A. V. Neimark,Fractal Analysis - Chapter 2.2, Handbook of Porous Solids, V. 1, p.p. 81-105, 2002; Wiley-VCH, Weinheim.