About

Daniel Blankschtein is the Herman P. Meissner Professor in Chemical Engineering at MIT. His role includes being a Professor of Chemical Engineering and contributing to the department's research and academic activities. The page lists him among the faculty members but does not provide specific details about his research focus, background, or key contributions.

Research topics

• Nanotechnology
• Materials science
• Composite material
• Physical chemistry
• Chemistry
• Quantum mechanics
• Physics
• Chemical physics
• Thermodynamics
• Chemical engineering
• Condensed matter physics

Selected publications

• Angstrom‐Scale Triangular Pore in Single‐Layer Hexagonal Boron Nitride Membrane for Molecular Sieving

  Angewandte Chemie · 2025-08-19

  article

  Abstract Single‐layer crystalline films are ideal separation membrane materials because their atomic thickness could yield the highest possible molecular flux once nanopores are generated. However, the development of single‐layer membranes with well‐defined pore structures remains elusive, which makes the realization of efficient molecular sieving and interpretation of molecular transport a difficult task. Herein, we report the fabrication of single‐layer nanoporous hexagonal boron nitride (hBN) membranes that uniquely contain triangular nanopores with a high density (around 10 12 pores per cm 2 ). The hBN membranes exhibit a H 2 permeance of 5.43 × 10 −6 mol m −2 s −1 Pa − 1 with a H 2 /CH 4 selectivity of 14.7; they also show a CO 2 permeance of 1.37 × 10 −6 mol m −2 s −1 Pa −1 , with a CO 2 /N 2 selectivity of 12.3. Importantly, we show that straightforward mathematical modeling can predict and describe the gas transport properties of the hBN, providing new insights into the molecular transport across atomically thin nanopores. The results gained from this study could significantly advance our understanding of molecular transport across hBN nanopores and may promote the development of hBN membranes to address critical separation issues.

  PublisherDOI

• Beyond Pairwise Interactions: How Interfacial Polarization Modulates Water Flow in Graphene Nanochannels

  ACS Applied Materials & Interfaces · 2025-08-15 · 2 citations

  articleSenior authorCorresponding

  Although incorporating many-body polarization effects is essential for accurately modeling water transport under nanoconfinement, the use of conventional pairwise additive force fields fails to account for polarization-induced charge redistribution at the interface. Using Grand Canonical Molecular Dynamics (GCMD) simulations, we demonstrate that explicitly incorporating many-body polarization effects to model graphene-water interactions as well as graphene flexibility is essential for accurately predicting water interfacial structure and dynamics under nanoconfinement. For narrow channels of 8 Å spacing, graphene polarization is shown to disrupt the confinement-induced ordering of water predicted using Lennard-Jones-based nonpolarizable force fields, resulting in (i) increased out-of-plane orientations of the water molecules, (ii) weakening of hydrogen bonding and hindering of water crystallization, and (iii) faster force decorrelation, resulting in lower interfacial friction. Further, the water densities obtained from the GCMD simulations and accounting for polarization effects increased monotonically with an increase in the channel spacing, whereas the interfacial friction was found to reach a minimum value at 10 Å spacing before attaining a constant value at larger channel spacings. Decomposing friction into static and dynamic contributions reveals that molecular memory effects enhance friction under extreme confinement, while bulk-like interfacial behavior emerges at larger spacings. Importantly, we predict a slip length of ∼200 Å using the polarizable model at a larger channel spacing, in close agreement with previous experimental measurements. These findings demonstrate that many-body polarization, graphene flexibility, and accurate water density predictions are all essential for capturing nanoscale water transport. By providing a predictive framework that links interfacial structure and dynamics, this study advances our fundamental understanding of confined fluid behavior, which is essential for membrane-based applications, including seawater desalination, molecular separation, and energy harvesting.

  PublisherDOI

• Angstrom‐Scale Triangular Pore in Single‐Layer Hexagonal Boron Nitride Membrane for Molecular Sieving

  Angewandte Chemie International Edition · 2025-08-19 · 1 citations

  article

  Abstract Single‐layer crystalline films are ideal separation membrane materials because their atomic thickness could yield the highest possible molecular flux once nanopores are generated. However, the development of single‐layer membranes with well‐defined pore structures remains elusive, which makes the realization of efficient molecular sieving and interpretation of molecular transport a difficult task. Herein, we report the fabrication of single‐layer nanoporous hexagonal boron nitride (hBN) membranes that uniquely contain triangular nanopores with a high density (around 10 12 pores per cm 2 ). The hBN membranes exhibit a H 2 permeance of 5.43 × 10 −6 mol m −2 s −1 Pa − 1 with a H 2 /CH 4 selectivity of 14.7; they also show a CO 2 permeance of 1.37 × 10 −6 mol m −2 s −1 Pa −1 , with a CO 2 /N 2 selectivity of 12.3. Importantly, we show that straightforward mathematical modeling can predict and describe the gas transport properties of the hBN, providing new insights into the molecular transport across atomically thin nanopores. The results gained from this study could significantly advance our understanding of molecular transport across hBN nanopores and may promote the development of hBN membranes to address critical separation issues.

  PublisherDOI

• Explicit Modeling of Electronic Polarization Reveals Water-Mediated Screening of Ion Adsorption at Hexagonal Boron Nitride Interfaces

  ACS Nano · 2025-07-25 · 1 citations

  articleSenior authorCorresponding

  Understanding ion adsorption at hexagonal boron nitride (hBN)/water interfaces is essential for applications in nanofluidics, membrane separations, and electrochemical sensing. Water, being polar, and salt ions, being charged, can generate electric fields that strongly polarize a contacting hBN surface. Further, with hBN being heteropolar, there is a possibility of a coupling between the permanent and induced charge distributions, whose implications on the ion adsorption phenomenon remain unclear. In this study, we develop all-atomistic polarizable force fields by incorporating electronic polarization effects via the classical Drude oscillator model to accurately model hBN-water and hBN-ion interactions. By carrying out classical molecular dynamics (MD) simulations, we compute free energy profiles for the adsorption of various ions comprising the well-known Hofmeister series at the hBN/water interface. Our explicit modeling of the electronic polarization of hBN accurately predicts ion-specific effects, which agree well with ab initio MD simulation results. In contrast, implicit modeling of hBN-ion and hBN-water polarization energies using traditional nonpolarizable force fields overestimates adsorption free energies, leading to incorrect predictions of ion adsorption. Furthermore, our findings indicate that interfacial water molecules significantly attenuate hBN-ion polarization interactions, a screening effect that modulates the ion adsorption behavior. Our study demonstrates the need to explicitly model many-body polarization effects to accurately describe ion adsorption thermodynamics at hBN and other 2D material interfaces, offering insights for the design of 2D-material nanodevices.

  PublisherDOI

• Formulation of Polarizable Force Fields to Model Simple Ionic Liquid/Graphite Interfaces

  The Journal of Physical Chemistry B · 2025-08-04

  articleSenior authorCorresponding

  Force fields that are specifically parametrized for performing molecular dynamics simulations of liquid/solid interfaces are in high demand. Such interfaces are broadly present in nature and applied in, for example, batteries, membranes, or catalysts, and therefore, an accurate modeling is required, including the explicit treatment of electronic polarization effects. In molecular dynamics simulations, the liquid/solid interactions are most often modeled by combining existing force fields for both phases using mixing rules. Ionic liquids, a very versatile class of compounds that can be utilized in the aforementioned applications, exert strong electric fields on the surrounding molecules, and therefore, are best described using polarizable force fields. In this work, the derivation of polarizable force fields for the simple, model ionic liquid ([C1C1Im][BF4]) at a graphite interface is presented. In doing so, we explicitly parametrize the ionic liquid/graphite interactions instead of relying on mixing rules. Implementing the derived force fields, we observe that the explicit parametrization significantly affects the structure of the interface, resulting in the formation of a sharply defined contact layer and about 30 to 50 pm reduced ion-graphite distances when compared to mixing rules-based force fields. Upon calculating the work of adhesion of the ionic liquid on graphite, we show that the liquid/solid interactions are dominated by dispersive interactions while induction effects only play a minor role. Additionally, we find that using mixing rules strongly underpredicts the overall work of adhesion, highlighting the demand for and justifying the computational efforts of explicitly parametrizing the ionic liquid/graphite interactions.

  PublisherDOI

• Molecular transport enhancement in pure metallic carbon nanotube porins

  Nature Materials · 2024-06-27 · 41 citations

  articleOpen access
  PublisherOA PDFDOI

• Environmental damping and vibrational coupling of confined fluids within isolated carbon nanotubes

  Nature Communications · 2024-07-03 · 2 citations

  articleOpen access

  Because of their large surface areas, nanotubes and nanowires demonstrate exquisite mechanical coupling to their surroundings, promising advanced sensors and nanomechanical devices. However, this environmental sensitivity has resulted in several ambiguous observations of vibrational coupling across various experiments. Herein, we demonstrate a temperature-dependent Radial Breathing Mode (RBM) frequency in free-standing, electron-diffraction-assigned Double-Walled Carbon Nanotubes (DWNTs) that shows an unexpected and thermally reversible frequency downshift of 10 to 15%, for systems isolated in vacuum. An analysis based on a harmonic oscillator model assigns the distinctive frequency cusp, produced over 93 scans of 3 distinct DWNTs, along with the hyperbolic trajectory, to a reversible increase in damping from graphitic ribbons on the exterior surface. Strain-dependent coupling from self-tensioned, suspended DWNTs maintains the ratio of spring-to-damping frequencies, producing a stable saturation of RBM in the low-tension limit. In contrast, when the interior of DWNTs is subjected to a water-filling process, the RBM thermal trajectory is altered to that of a Langmuir isobar and elliptical trajectories, allowing measurement of the enthalpy of confined fluid phase change. These mechanisms and quantitative theory provide new insights into the environmental coupling of nanomechanical systems and the implications for devices and nanofluidic conduits.

  PublisherOA PDFDOI

• Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization

  ACS Nano · 2024-01-03 · 20 citations

  articleSenior authorCorresponding

  Understanding the behavior of water contacting two-dimensional materials, such as hexagonal boron nitride (hBN), is important in practical applications, including seawater desalination and energy harvesting. Water, being a polar solvent, can strongly polarize the hBN surface via the electric fields that it generates. However, there is a lack of molecular-level understanding about the role of polarization effects at the hBN/water interface, including its effect on the wetting properties of water. In this study, we develop a theoretical framework that introduces an all-atomistic polarizable force field to accurately model the interactions of water molecules with hBN surfaces. The force field is then utilized to self-consistently describe the water-induced polarization of hBN using the classical Drude oscillator model, including predicting the hBN-water binding energies which are found to be in excellent agreement with diffusion Monte Carlo (DMC) predictions. By carrying out molecular dynamics (MD) simulations, we demonstrate that the polarizable force field yields a water contact angle on multilayered hBN which is in close agreement with the recent experimentally reported values. Conversely, an implicit modeling of the hBN-water polarization energy utilizing a Lennard-Jones (LJ) potential, a commonly utilized approximation in previous MD simulation studies, leads to a considerably lower water contact angle. This difference in the predicted contact angles is attributed to the significant energy-entropy compensation resulting from the incorporation of polarization effects at the hBN-water interface. Our work highlights the importance of self-consistently modeling the hBN-water polarization energy and offers insights into the wetting-related interfacial phenomena of water on polarizable materials.

  PublisherDOI

• Fluids and Electrolytes under Confinement in Single-Digit Nanopores

  Chemical Reviews · 2023 · 188 citations

  • Chemistry
  • Nanotechnology
  • Physical chemistry

  Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics and chemistry that impact the mass transport and energy efficiency in many important natural systems and industrial applications. Existing theories often fail to predict the exotic effects observed in the narrowest of such pores, called single-digit nanopores (SDNs), which have diameters or conduit widths of less than 10 nm, and have only recently become accessible for experimental measurements. What SDNs reveal has been surprising, including a rapidly increasing number of examples such as extraordinarily fast water transport, distorted fluid-phase boundaries, strong ion-correlation and quantum effects, and dielectric anomalies that are not observed in larger pores. Exploiting these effects presents myriad opportunities in both basic and applied research that stand to impact a host of new technologies at the water-energy nexus, from new membranes for precise separations and water purification to new gas permeable materials for water electrolyzers and energy-storage devices. SDNs also present unique opportunities to achieve ultrasensitive and selective chemical sensing at the single-ion and single-molecule limit. In this review article, we summarize the progress on nanofluidics of SDNs, with a focus on the confinement effects that arise in these extremely narrow nanopores. The recent development of precision model systems, transformative experimental tools, and multiscale theories that have played enabling roles in advancing this frontier are reviewed. We also identify new knowledge gaps in our understanding of nanofluidic transport and provide an outlook for the future challenges and opportunities at this rapidly advancing frontier.

  PublisherOA PDFDOI

• Surfactant-Aided Stabilization of Individual Carbon Nanotubes in Water around the Critical Micelle Concentration

  Langmuir · 2023-12-14 · 13 citations

  articleCorresponding

  Surfactants are widely used to disperse single-walled carbon nanotubes (SWCNTs) and other nanomaterials for liquid-phase processing and characterization. Traditional techniques, however, demand high surfactant concentrations, often in the range of 1-2 wt/v% of the solution. Here, we show that optimal dispersion efficiency can be attained at substantially lower surfactant concentrations of approximately 0.08 wt/v%, near the critical micelle concentration. This unexpected observation is achieved by introducing "bare" nanotubes into water containing the anionic surfactant sodium deoxycholate (DOC) through a superacid-surfactant exchange process that eliminates the need for ultrasonication. Among the diverse ionic surfactants and charged biopolymers explored, DOC exhibits the highest dispersion efficiency, outperforming sodium cholate, a structurally similar bile salt surfactant containing just one additional oxygen atom compared to DOC. Employing all-atomistic molecular dynamics simulations, we unravel that the greater stabilization by DOC arises from its higher binding affinity to nanotubes and a substantially larger free energy barrier that resists nanotube rebundling. Further, we find that this barrier is nonelectrostatic in nature and does not obey the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory of colloidal stability, underscoring the important role of nonelectrostatic dispersion and hydration interactions at the nanoscale, even in the case of ionic surfactants like DOC. These molecular insights advance our understanding of surfactant chemistry at the bare nanotube limit and suggest low-energy, surfactant-efficient solution processing of SWCNTs and potentially other nanomaterials.

  PublisherDOI

Recent grants

• Fundamental Studies of Graphene Solutions: Exfoliation, Dispersion, and Stability

  NSF · $332k · 2011–2015

• UNS: Modeling and Experimental Studies of the Interactions of 2D Materials with Solvents and Surfactants: Exfoliation, Self-Assembly of Composites, and Wetting.

  NSF · $330k · 2015–2019

Frequent coauthors

• Róbert Langer

  Massachusetts Institute of Technology

  68 shared

• Michael S. Strano

  40 shared

• Baris E. Polat

  Ankara Medipol Üniversitesi

  24 shared

• Rahul Prasanna Misra

  Massachusetts Institute of Technology

  24 shared

• Sudhakar Puvvada

  22 shared

• Shangchao Lin

  Institute of Engineering Thermophysics

  18 shared

• Carl M. Schoellhammer

  17 shared

• Ananth Govind Rajan

  Indian Institute of Science Bangalore

  16 shared

Labs

• MIT ChemEPI

Education

• Ph.D., Chemical Engineering

  Massachusetts Institute of Technology

  1994

• M.S., Chemical Engineering

  Massachusetts Institute of Technology

  1990

• B.S., Chemical Engineering

  Massachusetts Institute of Technology

  1988

Awards & honors

• Capers and Marion McDonald Award for Excellence in Mentoring…
• Outstanding Faculty Award, ChemE Dept, MIT (1991, 1993, 1998…
• Society of Cosmetic Chemists, Best Poster Award (2004)
• NE Society of Cosmetic Chemists, Best Paper Award (2001)
• Controlled Release Society, Dow Corning Award (1999)