diff --git a/_cite/.cache/a4/09/53aa638de4b1e7f716861d96ad96.val b/_cite/.cache/a4/09/53aa638de4b1e7f716861d96ad96.val
new file mode 100644
index 0000000..789917f
Binary files /dev/null and b/_cite/.cache/a4/09/53aa638de4b1e7f716861d96ad96.val differ
diff --git a/_cite/.cache/cache.db b/_cite/.cache/cache.db
index ae595ea..c893dd5 100644
Binary files a/_cite/.cache/cache.db and b/_cite/.cache/cache.db differ
diff --git a/_data/citations.yaml b/_data/citations.yaml
index 959a47a..fdb16c3 100644
--- a/_data/citations.yaml
+++ b/_data/citations.yaml
@@ -1,5 +1,47 @@
# DO NOT EDIT, GENERATED AUTOMATICALLY
+- id: doi:10.1021/acs.jpcb.5c01451
+ title: Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation
+ authors:
+ - Mohammadreza Fakhraei
+ - Chris A. Kieslich
+ - Michael P. Howard
+ publisher: The Journal of Physical Chemistry B
+ date: '2025-06-27'
+ link: https://doi.org/g9tpzc
+ orcid: 0000-0002-9561-4165
+ plugin: orcid.py
+ file: orcid.yaml
+- id: doi:10.1063/5.0260883
+ title: Exploring the role of hydrodynamic interactions in spherically confined drying
+ colloidal suspensions
+ authors:
+ - Mayukh Kundu
+ - Kritika Kritika
+ - Yashraj M. Wani
+ - Arash Nikoubashman
+ - Michael P. Howard
+ publisher: The Journal of Chemical Physics
+ date: '2025-04-18'
+ link: https://doi.org/g9mf2h
+ orcid: 0000-0002-9561-4165
+ plugin: orcid.py
+ file: orcid.yaml
+- id: doi:10.1039/D4SM01301H
+ title: Effects of ligand vs. linker on phase behavior and mechanical properties
+ of nanoparticle gels
+ authors:
+ - Qizan Chen
+ - Dinesh Sundaravadivelu Devarajan
+ - Arash Nikoubashman
+ - Michael P. Howard
+ - Jeetain Mittal
+ publisher: Soft Matter
+ date: '2025-01-01'
+ link: https://doi.org/g9mf2j
+ orcid: 0000-0002-9561-4165
+ plugin: orcid.py
+ file: orcid.yaml
- id: doi:10.1021/acs.jpcb.4c05674
title: Dynamics of Nanoparticles in Solutions of Semiflexible Ring Polymers
authors:
@@ -175,22 +217,6 @@
orcid: 0000-0002-9561-4165
plugin: orcid.py
file: orcid.yaml
-- id: doi:10.1101/2022.07.04.498718
- title: Effect of Charge Distribution on the Dynamics of Polyampholytic Disordered
- Proteins
- authors:
- - Dinesh Sundaravadivelu Devarajan
- - Shiv Rekhi
- - Arash Nikoubashman
- - Young C. Kim
- - Michael P. Howard
- - Jeetain Mittal
- publisher: Cold Spring Harbor Laboratory
- date: '2022-07-04'
- link: https://doi.org/gr2vcm
- orcid: 0000-0002-9561-4165
- plugin: orcid.py
- file: orcid.yaml
- id: doi:10.1063/5.0075002
title: Diffusion and sedimentation in colloidal suspensions using multiparticle
collision dynamics with a discrete particle model
diff --git a/_data/research.yaml b/_data/research.yaml
index 4ecc92c..6da2cf1 100644
--- a/_data/research.yaml
+++ b/_data/research.yaml
@@ -7,11 +7,11 @@
repo:
tags:
-- title: Multiscale inverse design of nanocrystal superlattices
+- title: Simulation of hydrodynamic interactions in soft materials
subtitle:
group: featured
- image: images/inverse_design_figure.png
- link: research#multiscale-inverse-design-of-nanocrystal-superlattices
+ image: images/research-mpcd.jpg
+ link: research#simulation-of-hydrodynamic-interactions-in-soft-materials
description:
repo:
tags:
@@ -33,3 +33,30 @@
description:
repo:
tags:
+
+- title: Molecular simulations of multicomponent transport in polymer membranes
+ subtitle:
+ group: featured
+ image: images/research-multicomp-diff.jpg
+ link: research#molecular-simulations-of-multicomponent-transport-in-polymer-membranes
+ description:
+ repo:
+ tags:
+
+- title: Multiscale inverse design of nanocrystal superlattices
+ subtitle:
+ group: featured
+ image: images/inverse_design_figure.png
+ link: research#multiscale-inverse-design-of-nanocrystal-superlattices
+ description:
+ repo:
+ tags:
+
+- title: Materials optimization for advanced bus technologies
+ subtitle:
+ group: featured
+ image: images/research-transportation.jpg
+ link: research#materials-optimization-for-advanced-bus-technologies
+ description:
+ repo:
+ tags:
diff --git a/_data/software.yaml b/_data/software.yaml
index 59faeb5..0b4eba5 100644
--- a/_data/software.yaml
+++ b/_data/software.yaml
@@ -1,28 +1,37 @@
- title: relentless
- subtitle: [docs]
+ subtitle:
group: featured
image: images/relentless_icon.png
- link: https://github.com/mphowardlab/relentless
+ link: https://relentless.readthedocs.io
description: relentless is an easy-to-use, highly extensible Python package for integrating molecular simulations with optimization for computational materials design.
- repo:
+ repo:
tags:
-- title: flyft
+- title: lammpsio
+ subtitle:
+ group: featured
+ image: images/lammpsio_icon.png
+ link: https://lammpsio.readthedocs.io
+ description: lammpsio is a set of Python tools for working with LAMMPS data and dump files.
+ repo:
+ tags:
+
+- title: hoomd.mpcd
subtitle:
group: featured
image: images/software.png
- link: https://github.com/mphowardlab/flyft
- description: flyft is a classical density functional theory solver.
- repo:
+ link: https://hoomd-blue.readthedocs.io/en/stable/hoomd/module-mpcd.html
+ description: Multiparticle collision dynamics in HOOMD-blue.
+ repo:
tags:
- title: azplugins
- subtitle: [docs]
+ subtitle:
group: featured
image: images/software.png
- link: https://github.com/mphowardlab/azplugins
+ link: https://azplugins.readthedocs.io
description: azplugins is a component (plugin) for HOOMD-blue which expands its functionality for tackling a variety of problems in soft matter physics.
- repo:
+ repo:
tags:
- title: gsd-vmd
@@ -31,15 +40,14 @@
image: images/software.png
link: https://github.com/mphowardlab/gsd-vmd
description: gsd-vmd provides a VMD molfile plugin reader for GSD files generated by HOOMD-blue.
- repo:
+ repo:
tags:
-- title: lammpsio
+- title: flyft
subtitle:
group: featured
image: images/software.png
- link: https://github.com/mphowardlab/lammpsio
- description: lammpsio is a set of pure Python tools for working with LAMMPS data and dump files.
- repo:
+ link: https://github.com/mphowardlab/flyft
+ description: flyft is a classical density functional theory solver.
+ repo:
tags:
-
diff --git a/_members/arnsdorff-hollie.md b/_members/arnsdorff-hollie.md
new file mode 100644
index 0000000..4e75738
--- /dev/null
+++ b/_members/arnsdorff-hollie.md
@@ -0,0 +1,12 @@
+---
+name: Hollie Arnsdorff
+image: images/arnsdorff-hollie.jpg
+role: phd-student
+links:
+ email: hda0005@auburn.edu
+education:
+ - The University of Mississippi, B.S. in Chemical Engineering
+---
+
+Hollie joined the lab in 2025 and is co-advised by Dr. Cassandra Porter. Her
+research experimentally and computationally studies brush active-layer membranes.
diff --git a/_members/barnett-kaeleb.md b/_members/barnett-kaeleb.md
new file mode 100644
index 0000000..4d66d33
--- /dev/null
+++ b/_members/barnett-kaeleb.md
@@ -0,0 +1,9 @@
+---
+name: Kaeleb Barnett
+image: images/barnett-kaeleb.jpg
+role: undergrad-alum
+---
+
+Kaeleb worked in the lab during Summer 2025 as an undergraduate researcher with
+Levi. His project aimed to simulate the dynamics of binary mixtures of rods and
+spheres.
diff --git a/_members/bush-michaela.md b/_members/bush-michaela.md
index 55997ff..99b265d 100644
--- a/_members/bush-michaela.md
+++ b/_members/bush-michaela.md
@@ -8,6 +8,6 @@ education:
- Auburn University, B.S. in Chemical Engineering
---
-Michaela joined the lab in 2021 and is co-advised by Dr. Chris Kieslich.
-Michaela's research is developing surrogate modeling strategies, based on the
-Smolyak sparse grid approach, for optimization of complex black-box functions.
+Michaela joined the lab in 2021. She is developing our open-source multiparticle
+colision dynamics software in HOOMD-blue to more efficiently simulate
+nanoparticle suspensions.
diff --git a/_members/cha-jinny.md b/_members/cha-jinny.md
index 0eaaa9b..16d81b4 100644
--- a/_members/cha-jinny.md
+++ b/_members/cha-jinny.md
@@ -1,7 +1,7 @@
---
name: Jinny Cha
image: images/cha-jinny.jpg
-role: phd-student
+role: phd-candidate
links:
email: jzc0159@auburn.edu
education:
@@ -9,5 +9,5 @@ education:
---
Jinny joined the lab in 2023. She is developing our open-source multiparticle
-coliision dynamics software in HOOMD-blue to include complex confining
+colision dynamics software in HOOMD-blue to include complex confining
boundaries.
diff --git a/_members/cravey-luke.md b/_members/cravey-luke.md
index d0d38b1..b701616 100644
--- a/_members/cravey-luke.md
+++ b/_members/cravey-luke.md
@@ -2,10 +2,10 @@
name: Luke Cravey
image: images/cravey-luke.jpg
role: undergrad-alum
-links:
-email: tlc0053@auburn.edu
+education:
+ - Auburn University, B.S. in Chemical Engineering (2025)
---
-Luke worked in the lab an undergraduate researcher in Summer 2024 (with Mayukh)
+Luke worked in the lab an undergraduate researcher in Summer 2024 with Mayukh
through the CASE REU. He modeled the thermodynamics and self-assembly of patchy
-colloids. Luke plans to pursue a Ph.D. in chemical engineering upon graduation.
+colloids.
diff --git a/_members/delatorre-clara.md b/_members/delatorre-clara.md
index 7d44e7f..0c62856 100644
--- a/_members/delatorre-clara.md
+++ b/_members/delatorre-clara.md
@@ -1,14 +1,12 @@
---
name: Clara De La Torre
image: images/delatorre-clara.jpg
-role: ms-student
-links:
- email: czd0089@auburn.edu
+role: ms-alum
education:
- Texas A&M University, B.S. in Chemical Engineering
+ - Auburn University, M.S. in Chemical Engineering (2025)
---
-Clara joined the lab in 2023.
-Clara's research is understanding the effects of polymer architecture
-and hydrophobic association on elastic turbulence in enhanced oil
-recovery.
+Clara worked in the lab from 2023 to 2025. Her research focused on understanding
+the effects of polymer architecture and hydrophobic association on elastic
+turbulence in enhanced oil recovery.
diff --git a/_members/forson-benjamin.md b/_members/forson-benjamin.md
new file mode 100644
index 0000000..b6c1d6c
--- /dev/null
+++ b/_members/forson-benjamin.md
@@ -0,0 +1,14 @@
+---
+name: Benjamin Forson
+image: images/forson-benjamin.jpg
+role: phd-student
+links:
+ email: bzf0037@auburn.edu
+education:
+ - Kwame Nkrumah University of Science and Technology, B.Sc. Chemical Engineering
+---
+
+Benjamin joined the lab in 2024. His research uses computer modeling to
+understand, and eventually optimize, the energy efficiency of materials for
+advanced bus technologies. Additionally, he is using molecular simulations to
+study transport properties of multicomponent systems through polymer membranes.
diff --git a/_members/frison-noah.md b/_members/frison-noah.md
index 1812696..40bf0d7 100644
--- a/_members/frison-noah.md
+++ b/_members/frison-noah.md
@@ -6,6 +6,6 @@ education:
- Auburn University, B.S. in Chemical Engineering (2024)
---
-Noah worked in the lab from 2022-2024 to investigate the transport
+Noah worked in the lab from 2022 to 2024 to investigate the transport
properties of alcohol and water mixtures, with a particular focus on diffusion
coefficients and viscosity.
diff --git a/_members/hall-brennan.md b/_members/hall-brennan.md
index 0deb6ac..9811a86 100644
--- a/_members/hall-brennan.md
+++ b/_members/hall-brennan.md
@@ -6,6 +6,6 @@ education:
- Auburn University, B.S. in Chemical Engineering (2024)
---
-Brennan worked in the lab from 2022-2024 to investigate the transport
+Brennan worked in the lab from 2022 to 2024 to investigate the transport
properties of alcohol and water mixtures, with a particular focus on diffusion
coefficients and viscosity.
diff --git a/_members/howard-michael.md b/_members/howard-michael.md
index dffa588..9f8ee13 100644
--- a/_members/howard-michael.md
+++ b/_members/howard-michael.md
@@ -15,7 +15,9 @@ education:
Michael P. Howard is an Assistant Professor of Chemical Engineering at Auburn
University. He received his B.S. in Chemical Engineering from Penn State
University and his Ph.D. in Chemical Engineering from Princeton University. His
-research uses computer simulations and statistical mechanics to understand and
-design soft materials—including nanoparticles, polymers, and composites—with a
-focus on nonequilibrium problems where thermodynamic and transport effects
-compete to determine a material’s structure and properties.
+research aims to use modeling and computer simulations to shorten the time and
+reduce the cost of designing soft materials. A key focus is on modeling
+self-assembling materials under realistic processing and use conditions, which
+are difficult to describe because they are often far from equilibrium. He
+received an ACS PRF Doctoral New Investigator grant in 2023 and NSF CAREER
+award in 2025.
diff --git a/_members/mcelheny-dylan.md b/_members/mcelheny-dylan.md
new file mode 100644
index 0000000..5447d93
--- /dev/null
+++ b/_members/mcelheny-dylan.md
@@ -0,0 +1,11 @@
+---
+name: Dylan McElheny
+image: images/mcelheny-dylan.jpg
+role: undergrad-student
+links:
+ email: drm0066@auburn.edu
+---
+
+Dylan joined the lab in 2025 as an undergraduate researcher working with
+Mohammadreza to use surrogate modeling to approximate pairwise interactions of
+proteins.
diff --git a/_members/petix-levi.md b/_members/petix-levi.md
index 0b0569e..f97a713 100644
--- a/_members/petix-levi.md
+++ b/_members/petix-levi.md
@@ -9,5 +9,5 @@ education:
- The University of Mississippi, B.S. in Chemical Engineering
---
-Levi joined the lab in 2021. His research develops strategies for
-robust multi-scale inverse design of nanocrystal superlattices.
+Levi joined the lab in 2021. His research develops strategies for robust
+multi-scale inverse design of nanocrystal superlattices.
diff --git a/images/arnsdorff-hollie.jpg b/images/arnsdorff-hollie.jpg
new file mode 100644
index 0000000..6fc446f
Binary files /dev/null and b/images/arnsdorff-hollie.jpg differ
diff --git a/images/barnett-kaeleb.jpg b/images/barnett-kaeleb.jpg
new file mode 100644
index 0000000..ba1aad7
Binary files /dev/null and b/images/barnett-kaeleb.jpg differ
diff --git a/images/forson-benjamin.jpg b/images/forson-benjamin.jpg
new file mode 100644
index 0000000..cf56805
Binary files /dev/null and b/images/forson-benjamin.jpg differ
diff --git a/images/lammpsio_icon.png b/images/lammpsio_icon.png
new file mode 100644
index 0000000..3cf0854
Binary files /dev/null and b/images/lammpsio_icon.png differ
diff --git a/images/mcelheny-dylan.jpg b/images/mcelheny-dylan.jpg
new file mode 100644
index 0000000..4748704
Binary files /dev/null and b/images/mcelheny-dylan.jpg differ
diff --git a/images/research-mpcd.jpg b/images/research-mpcd.jpg
new file mode 100644
index 0000000..7d619ba
Binary files /dev/null and b/images/research-mpcd.jpg differ
diff --git a/images/research-multicomp-diff.jpg b/images/research-multicomp-diff.jpg
new file mode 100644
index 0000000..50367da
Binary files /dev/null and b/images/research-multicomp-diff.jpg differ
diff --git a/images/research-overview.jpg b/images/research-overview.jpg
new file mode 100644
index 0000000..e1cc9a6
Binary files /dev/null and b/images/research-overview.jpg differ
diff --git a/images/research-transportation.jpg b/images/research-transportation.jpg
new file mode 100644
index 0000000..e9b0825
Binary files /dev/null and b/images/research-transportation.jpg differ
diff --git a/index.md b/index.md
index e8784b6..19b02fa 100644
--- a/index.md
+++ b/index.md
@@ -5,9 +5,8 @@
{% capture text %}
-We use multiscale modeling, computer simulations, and fundamental chemical
-engineering concepts to develop new scientific understanding and solutions
-to engineering challenges in soft materials.
+We use multiscale modeling and computer simulations to shorten the time and
+reduce the cost of designing soft materials
{%
include button.html
@@ -22,7 +21,7 @@ to engineering challenges in soft materials.
{%
include feature.html
- image="images/photo.jpg"
+ image="images/research-overview.jpg"
link="research"
title="Our Research"
text=text
@@ -30,9 +29,9 @@ to engineering challenges in soft materials.
{% capture text %}
-We are an active group of graduate and undergraduate researchers working together
-to make an impact. We strive to become technically outstanding engineers and to
-develop the future workforce in computational material sciences.
+We are an active group of graduate and undergraduate researchers. We strive to
+become technically outstanding engineers and to develop the future workforce of
+computational scientists.
{%
include button.html
@@ -57,9 +56,8 @@ develop the future workforce in computational material sciences.
{% capture text %}
-We develop new scientific software to enable our own work and to support other
-researchers in our community. We aim to create more open, accessible, and
-reproducible science.
+We develop new software to enable our own work and to support other researchers
+in our community. We aim to create more open and reproducible science.
{%
include button.html
diff --git a/people/index.md b/people/index.md
index 5c7808d..8a75a90 100644
--- a/people/index.md
+++ b/people/index.md
@@ -7,6 +7,7 @@ nav:
# {% include icon.html icon="fa-solid fa-users" %}People
{% include section.html %}
+## Current
{% include list.html data="members" component="portrait" filters="role: ^pi$" %}
{% include list.html data="members" component="portrait" filters="role: ^postdoc$" %}
@@ -15,17 +16,6 @@ nav:
{% include list.html data="members" component="portrait" filters="role: ms-student" %}
{% include list.html data="members" component="portrait" filters="role: undergrad-student" %}
-{% include section.html dark=true %}
-
-We aim to have strong relationships among our team members. To achieve this,
-we take occasional breaks to socialize and unwind, to build a supportive work
-environment that enhances our research collaboration and goals.
-
-{% include section.html %}
-
-{% include slideshow.html data="group_photos" filters="" %}
-
-
{% include section.html %}
## Alumni
@@ -33,3 +23,13 @@ environment that enhances our research collaboration and goals.
{% include list.html data="members" component="portrait" filters="role: phd-alum" %}
{% include list.html data="members" component="portrait" filters="role: ms-alum" %}
{% include list.html data="members" component="portrait" filters="role: undergrad-alum" %}
+
+{% include section.html dark=true %}
+
+We aim to have strong relationships among our team and to foster a supportive
+work environment that enhances our collaboration. To achieve this, we take
+occasional breaks to socialize and unwind!
+
+{% include section.html %}
+
+{% include slideshow.html data="group_photos" filters="" %}
diff --git a/research/index.md b/research/index.md
index 3b3272f..3e508be 100644
--- a/research/index.md
+++ b/research/index.md
@@ -38,28 +38,26 @@ dispersion contains multiple types of nanoparticles.
We are interested in using solvent drying to cheaply and efficiently create
nanoparticle coatings or bigger "supraparticles" that have controlled
composition gradients. However, it is currently hard to know what combination of
-parameters, such as drying rate or nanoparticle chemistry, will produced
-the desired structure after the solvent is removed. We are using different
-simulation methods, including both particle-based and continuum-level modeling,
-to understand how thermodynamic and transport considerations influence
-drying-induced self-assembly. Our ultimate goal is to computationally design
-conditions that produce a targeted self-assembled structure.
+parameters, such as drying rate or nanoparticle chemistry, will produce the
+desired structure after the solvent is removed. We are using different
+simulation methods, including both particle-based simulations, continuum-level
+modeling, and machine learning, to understand how thermodynamic and transport
+considerations influence drying-induced self-assembly. Our ultimate goal is to
+computationally design conditions that produce a targeted self-assembled
+structure.
This material is based upon work supported by the National Science Foundation
-under Award No. 2223084. Any opinions, findings and conclusions or
+under Award Nos. 2223084 and 2442526. Any opinions, findings and conclusions or
recommendations expressed in this material are those of the authors and do not
necessarily reflect the views of the National Science Foundation.
-[Read more in our publications on drying-induced assembly.](../../publications/?search=colloidal+suspensions)
-
-
{% include section.html %}
-## Multiscale inverse design of nanocrystal superlattices
+## Simulation of hydrodynamic interactions in soft materials
{% capture content %}
{%
include figure.html
- image="images/inverse_design_figure.png"
- caption="Multiscale inverse design strategy."
+ image="images/research-mpcd.jpg"
+ caption="Nanoparticle on triangulated surface."
width="300px"
%}
{% endcapture %}
@@ -67,33 +65,29 @@ necessarily reflect the views of the National Science Foundation.
{%
include float.html
content=content
- flip=true
%}
-Due to their small sizes, nanocrystals have remarkable properties that make them
-promising components of advanced sensors. The
-properties of individual nanocrystals can be enhanced and controlled by
-assembling them into larger ordered superlattices; however, there are limited
-scalable strategies for fabricating superlattices with low defect rates.
-
-We are computationally exploring a new solvent-based strategy to address this
-problem. Our computational approach couples particle-based simulations with
-optimization methods in an *inverse design* strategy that aims to determine
-physicochemical properties of the solvent and nanocrystals that cause the
-nanocrystals to self-assemble into a target superlattice. We aim to make
-computational predictions that can be directly tested in the laboratory, so we
-are actively developing inverse-design strategies to enable this connection,
+Simulating the behavior of soft materials, such as nanoparticles or polymers,
+suspended in a solvent is critical for addressing numerous challenges, including
+improving the efficiency of wastewater treatment technologies, processing
+advanced materials for energy applications, and effectively delivering drugs to
+the body. Solvent-mediated hydrodynamic interactions typically play an important
+role, but the solvent is difficult to model at relevant scales because of its
+significantly smaller size than the suspended materials. Multiparticle collision
+dynamics (MPCD) is a mesoscopic, particle-based simulation method that can
+flexibly address this challenge. We previously developed open-source MPCD
+software in HOOMD-blue with parallelization for both CPUs and GPUs, and we are
+currently working on key features needed to support new science and engineering,
including:
-
-- Integrating atomistic and coarse-grained simulations in a single inverse design loop
-- Using data-driven (surrogate) models to accelerate optimization
-
-We have also developed a new software package,
-[relentless](https://relentless.readthedocs.io), to carry out our inverse design
-calculations. We anticipate relentless will be broadly useful beyond our own
-application!
-
-[Read more in our publications on inverse design.](../../publications/?search=inverse+design)
-
+- A more convenient and faster approach for modeling nanoparticle suspensions
+ using rigid body dynamics
+- Expanded capabilities for modeling complex boundaries as triangulated surfaces
+- Methods for simulating rheology, including Lees–Edwards boundary conditions,
+ reverse nonequilibrium simulations, and wall-driven flows.
+
+This material is based upon work support by the National Science Foundation
+under Award Nos. 2310724 and 2310725. Any opinions, findings and conclusions or
+recommendations expressed in this material are those of the authors and do not
+necessarily reflect the views of the National Science Foundation.
{% include section.html %}
## Ultra-coarse-grained simulations of protein self-assembly
@@ -126,9 +120,7 @@ systematically integrates surrogate modeling, sparse sampling, and statistical
mechanics for coarse graining to efficiently compute an accurate approximation
of the pairwise potential of mean force and torque.
-This work is supported by Auburn University's Research Support Program.
-
-[Read more in our publications on surrogate modeling.](../../publications/?search=surrogate+modeling)
+This work was supported by Auburn University's Research Support Program.
{% include section.html %}
## Elastic turbulence in branched and associating polymer solutions
@@ -145,16 +137,110 @@ This work is supported by Auburn University's Research Support Program.
include float.html
content=content
%}
-Polymer flooding is an enhanced oil recovery method that uses solutions of
-high-molecular-weight polymers to displace oil trapped in reservoirs. This
-method has a surprisingly high recovery efficiency that is believed to be caused
-by a flow instability called elastic turbulence and is known to depend on the
-architecture and chemistry of the polymers. We are using dissipative particle
-dynamics and multiparticle collision dynamics simulations to study the molecular
-mechanisms that underly elastic turbulence. Our long-term goal is to
-rationally engineer better polymers for flooding processes.
+Polymer flooding is an enhanced oil recovery method that uses solutions of
+high-molecular-weight polymers to displace oil trapped in reservoirs. This
+method has a surprisingly high recovery efficiency that is believed to be caused
+by a flow instability called elastic turbulence and is known to depend on the
+architecture and chemistry of the polymers. We are using dissipative particle
+dynamics and multiparticle collision dynamics simulations to study the molecular
+mechanisms that underly elastic turbulence. Our long-term goal is to rationally
+engineer better polymers for flooding processes.
+
+Acknowledgment is made to the donors of the American Chemical Society
+Petroleum Research Fund for support of this research (Grant No. 66616-DNI9).
+
+{% include section.html %}
+## Molecular simulations of multicomponent transport in polymer membranes
+{% capture content %}
+{%
+ include figure.html
+ image="images/research-multicomp-diff.jpg"
+ caption="Molecules passing through a membrane."
+ width="300px"
+%}
+{% endcapture %}
+
+{%
+ include float.html
+ content=content
+%}
+Polymer membranes are an important separations technology for the chemical
+industry. A key engineering goal is to increase membrane selectivity to desired
+solutes while maximizing permeability. However, selectivity and permeability are
+controlled by transport phenomena that are poorly understood for industrially
+relevant multicomponent mixtures, in which molecular-scale interactions can
+nontrivially enhance or inhibit transport compared to binary mixtures.
+Traditional experimental approaches for characterizing multicomponent
+membrane-based separations yield limited information about these interactions,
+so we are using atomistic molecular dynamics simulations to better understanding
+them using binary and ternary alcohol–water mixtures as a platform fluid.
+
+{% include section.html %}
+## Multiscale inverse design of nanocrystal superlattices
+{% capture content %}
+{%
+ include figure.html
+ image="images/inverse_design_figure.png"
+ caption="Multiscale inverse design strategy."
+ width="300px"
+%}
+{% endcapture %}
+
+{%
+ include float.html
+ content=content
+ flip=true
+%}
+Due to their small sizes, nanocrystals have remarkable properties that make them
+promising components of advanced sensors. The
+properties of individual nanocrystals can be enhanced and controlled by
+assembling them into larger ordered superlattices; however, there are limited
+scalable strategies for fabricating superlattices with low defect rates.
-This work is supported by the donors of ACS Petroleum Research Fund under Grant 66616-DNI9.
+We are computationally exploring a new solvent-based strategy to address this
+problem. Our computational approach couples particle-based simulations with
+optimization methods in an *inverse design* strategy that aims to determine
+physicochemical properties of the solvent and nanocrystals that cause the
+nanocrystals to self-assemble into a target superlattice. We aim to make
+computational predictions that can be directly tested in the laboratory, so we
+are actively developing inverse-design strategies to enable this connection,
+including:
+
+- Integrating atomistic and coarse-grained simulations in a single inverse design loop
+- Using data-driven (surrogate) models to accelerate optimization
-[Read more in our publications on elastic turbulence.](../../publications/?search=elastic+turbulence)
+We have also developed a new software package,
+[relentless](https://relentless.readthedocs.io), to carry out our inverse design
+calculations. We anticipate relentless will be broadly useful beyond our own
+application!
+{% include section.html %}
+## Materials optimization for advanced bus technologies
+{% capture content %}
+{%
+ include figure.html
+ image="images/research-transportation.jpg"
+ caption="Heat transfer in a bus."
+ width="300px"
+%}
+{% endcapture %}
+
+{%
+ include float.html
+ content=content
+%}
+There is an opportunity to improve the performance and economics of advanced bus
+technologies by engineering their components. For example, the HVAC system can
+be the second-largest energy consumer in electric buses¬, and a significant
+portion of the energy consumed by the HVAC system is lost through windows and
+structural panels. Minimizing such losses may be an opportunity to decrease
+operating costs and downtime. We are using computational heat-transfer models to
+understand heat losses through components of advanced transit-bus technologies.
+The model will incorporate material properties of bus components that are being
+systematically measured by Dr. Bryan Beckingham and Dr. Cassandra Porter. We are
+also conducting a sensitivity analysis for the different climates found
+throughout the United States. This work will enable optimization of and improved
+decision-making about materials used in advanced bus technologies.
+
+This work is supported by the Federal Transit Administration (Low- and
+No-Emission Component Assessment Program).