PhD student
Department of Chemical and Biomolecular Engineering
Gilman Hall, Room 1, University of California, Berkeley
Email: sjawahery[at]berkeley.edu
Phone:
BS in Chemical Engineering, University of Maryland, College Park
Sudi Jawahery
MolSim@Berkeley
Smit group at Department of Chemical and Biomolecular Engineering and Department of Chemistry, UC Berkeley
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- Articles
- 2014
- Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases
- CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
- Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
- In-silico design of porous polymer networks: high-throughput screening for methane storage materials
- Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites
- On the Flexibility of Metal-Organic Frameworks
- Optimizing nanoporous materials for gas storage
- Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations
- Introduction to Carbon Capture and Sequestration
- Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4
- 2013
- Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X
- Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy
- Methane storage capabilities of diamond analogues
- Small scale membrane mechanics
- Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks
- Mapping of Functional Groups in Metal-Organic Frameworks
- At Berkeley, we recycle everything but CO2 (Editorial)
- On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 2
- Large-scale Screening of Zeolite Structures for CO2 Membrane Separations
- The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework
- Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules 2
- New materials for methane capture from dilute and medium-concentration sources
- Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites 2
- Evaluating mixture adsorption models using molecular simulation 2
- Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
- Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study
- 2012
- Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture
- Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
- Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy
- Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations
- Robust Driving Forces for Transmembrane Helix Packing
- Predicting Local Transport Coefficients at Solid–Gas Interfaces
- Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks
- Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
- Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases
- Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials
- In silico screening of carbon-capture materials
- CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals
- Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks
- High-Throughput Characterization of Porous Materials Using Graphics Processing Units
- Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
- On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension
- Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry
- 2011
- Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?
- Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures
- Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs
- Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture
- Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
- 2010
- On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals
- Towards an understanding of membrane- mediated protein–protein interactions
- Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous
- Theoretical Simulation of n-Alkane Cracking on Zeolites
- Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves
- Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule
- Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride
- Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs
- Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations
- Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions
- Molecular Simulation of the DMPC-Cholesterol Phase Diagram
- Carbon Dioxide Capture: Prospects for New Materials
- Abscheidung von Kohlendioxid: Perspektiven für neue Materialien
- Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study
- 1999
- Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions
- Molecular Simulation techniques using classical force fields
- Adsorption and Diffusion in Porous Systems
- Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks
- Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching''
- Effect of cholesterol on the structure of a phospholipid bilayer
- Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?
- Evaluation of various water models for simulation of adsorption in hydrophobic zeolites
- Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials
- 1995
- Kommensurate Einfrieren von n-Alkanen im Silicalit
- Commensurate freezing of n-alkanes in silicalite
- Commensurate ``freezing'' of alkanes in the channels of a zeolite
- Computer simulations of vapour-liquid phase equilibria of n-alkanes
- Molecular simulations of thermodynamic properties: from argon to long-chain paraffins
- Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite
- Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites
- 1994
- Computer simulations of the energetics and siting of n-alkanes in zeolites
- Simulating the adsorption of alkanes in zeolites
- Free energies and phase equilibria of chain molecules
- Models of micelle formation
- Simulating the self-assembly of gemini surfactants
- Simulating surfactant self-assembly
- Molecular dynamics simulations of model oil/water/surfactant systems
- 1993
- Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory
- What makes a polar fluid a liquid?
- Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy
- Surfactant adsorption at liquid/liquid interfaces: comparison of experimental results with SCF calculations and molecular dynamics simulations
- Simulating the critical properties of complex fluids
- Vapor-liquid equilibria of model alkanes
- Computer simulations in the Gibbs ensemble
- Computer simulations of surfactants
- Computer simulations of surfactant self-assembly
- Computer simulations of surfactant self assembly
- Computer simulations of simple oil/water/surfactant systems
- 1992
- Electrostatic analogy for surfactant assemblies
- Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations''
- Computer simulations of surfactants at a liquid/liquid interface
- Effect of a density-dependent potential on the phase behavior of fluids
- Surfactants can be modelled: dynamical processes in micelles reproduced
- Phase diagrams of Lennard-Jones fluids
- A simple theory of weakly inhomogeneous fluids
- Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids
- Direct simulation of phase equilibria of chain molecules
- Unexpected length dependence of the solubility of chain molecules
- Novel scheme to study structural and thermal properties of continuously deformable molecules
- 1990
- Fluid-fluid phase separation in a Repulsive alpha-exp-6 mixture: A comparison with the full alpha-exp-6 mixture by means of computer simulations
- Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids
- The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalit
- A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models
- Computer Simulation of Phase Coexistence: from Atoms to Surfactants
- The structure of the water/oil interface in the presence of micelles
- Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments
- Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids
- Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids
- 1989
- 16. Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria
- 15. Computer simulations in zeolite catalysis research
- 14. Two-sided bound on the free energy from local states in Monte Carlo simulations
- 13. The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations
- 12. Explicit expression for finite size corrections to the chemical potential
- 11. Calculation of the chemical potential in the Gibbs ensemble
- 10. Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten
- 9. Computer simulations in the Gibbs ensemble
- 8. Vapour-liquid equilibria for Stockmayer fluids
- 1988
- 7. Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface
- 6. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons
- 5. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids
- 4. A new approach for calculating the accessible volume in equations of state for mixtures I. Theory and implementation in the van der Waals equation of state
- 3. A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures
- 2. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 1. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 2014
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