**Research Activity: Chemical Energy and Chemical Engineering**

Division: Chemical Sciences, Geosciences, and Biosciences

Primary Contact(s): Paul H. Maupin
([Paul.Maupin@science.doe.gov;](mailto:paul.maupin@science.doe.gov;)
301-903-4355)

Team Leader: William S. Millman

Division Director: William H. Kirchhoff

**Portfolio Description:**

This activity supports fundamental research in areas critical to
understanding the underlying limitations in the performance of
electrochemical energy storage and conversion systems. Research focuses
on the physics and chemistry of anode, cathode, and electrolyte systems
and their interactions. The program covers a broad spectrum of
fundamental studies of composite electrode structures, failure and
degradation of active electrochemical systems, and thin film electrodes,
electrolytes, and interfaces to provide fundamental knowledge that will
lead to improvements in operating characteristics for electrochemical
systems. The program also addresses energy aspects of chemically related
engineering topics, including thermodynamics, mixing, and physical and
chemical rate processes. Particular attention is given to linked
experimental and theoretical aspects of phase equilibria, especially of
mixtures, including supercritical phenomena. Also included are
fundamental studies of thermophysical and thermochemical properties and
the generation of new equations of states. Emphasis is given to
improving and/or developing the scientific basis for engineering
generalizations and their unifying theories.

**Unique Aspects:**

This activity is the only federal program that supports fundamental
electrochemical research as an interdisciplinary program incorporating
the disciplines of physics, chemistry, materials science (metallurgy,
ceramics, and polymer science), and chemical engineering targeted at
understanding the underlying molecular phenomena in electrochemical
energy storage and conversion processes.

**Relationship to Others:**

Coordination of fundamental and applied research efforts in
electrochemistry across the government is accomplished by participation
in the Interagency Power Working Group. Close coordination with the
Battery and Fuel Cell programs in EE-Office of Transportation
Technologies is accomplished through joint program meetings, workshops,
and strategy sessions. Coordination in the Chemical Engineering area is
primarily with the Chemical Industry Team in the Office of Industrial
Technologies in EE through participation in the Chemical Industry Vision
2020 planning activity and the development of joint SBIR topics.
Additional interaction with the Chemical and Transport Systems division
in the Engineering Directorate at NSF is accomplished through direct
contact.

**Significant Accomplishments:**

[Lithium and lithium ion batteries]{.underline}: The most significant
accomplishment in electrochemistry research that was supported by the
office was a spin off from early research on the electrochemistry of
reactive metals in polar aprotic solvents by the late Charles Tobias of
LBNL. It is widely acknowledged that this research (circa 1964) led to
the first lithium battery. The same electrolyte systems are used today
in the current generation of rechargeable lithium and lithium ion
batteries. [Replacements for Chlorofluorocarbons (CFC's)]{.underline}:
Research in thermophysical properties led to the development of an
equation of state used in identifying replacements for CFC's that were
responsible for destroying the ozone in the stratosphere**.** [Hydrogen
bonding in water:]{.underline} Research in molecular simulation led to
clearing up controversial neutron scattering results on the nature of
hydrogen bonding in water under supercritical conditions. [Thin film
rechargeable lithium batteries]{.underline}: Research in solid state
electrolytes led to a new generation of thin film rechargeable lithium
batteries that are about the thickness of saran wrap. [Room temperature
molten salt electrolytes]{.underline}: Research in molten salt
electrolytes led to new room temperature systems that are showing
promise in reactive metal systems such as sodium and lithium.

**Mission Relevance:**

Understanding the thermophysical behavior of molecules, mixtures, and
solutions under a variety of conditions impacts a large range of energy
relevant technologies. In aqueous systems the relevance ranges from
steam properties, power production, nuclear reactor technology,
geothermal processes, scaling, corrosion, gas hydrates, mineralization,
and biochemical processes to industrial processes utilizing aqueous
processing. In nonaqueous systems it includes, fuel and chemical
processing and manufacturing, natural gas production and utilization,
materials processing and synthesis, and green chemistry. In
electrochemistry, understanding what controls electrode and electrolyte
performance is key to future improvements in electrochemical energy
storage and conversion components used in nuclear weapons, remote
sensing for nonproliferation applications, electronic devices,
telecommunications, satellites, solar and wind energy utilization,
electric power production, and electric and hybrid vehicles.

**Scientific Challenges:**

As yet, we do not have the theory, the computational, or experimental
ability to understand the role of interfaces in chemical and
electrochemical processes. In the electrochemistry area the limited
understanding of electrochemistry at the interface of dissimilar solids
and phases and at buried interfaces is hindering progress in achieving
high power and low cost systems needed in electric and hybrid vehicles,
for effective use of wind and solar energy sources, and for distributed
power generation by chemical fuel cells. In the chemical engineering
area the challenge is a different type of interface, that is the
interface of theoretical and computational methods from the molecular
and nanometer scale to the mesoscale where the collective properties of
chemical systems impact energy intensive chemical process designs.
Efforts to link atomic/molecular properties to colligative properties
will continue to be a challenge. In complex liquids the problem is
worse. We do not yet have a basic understanding of the liquid state that
compares with either the solid or gaseous states.

**Funding Summary:**

**Dollars in Thousands**

**[FY 2000]{.underline}** **[FY 2001]{.underline}** **[FY
2002]{.underline}**

\$ 9,891 \$12,679 \$11,020

> **[Performer]{.underline} [Funding Percentage]{.underline}**
>
> DOE Laboratories 52.0%
>
> Universities 45.0%
>
> Other 3.0%

The program provides funding for 37 university grants supporting about
40 students and partially supporting about 45 faculty and senior staff
and 14 programs at national laboratories supporting about 27 senior
staff and 10 postdocs. Programs at the laboratories are
multi-investigator efforts on problems that require extensive
participation by experienced scientists. These programs usually
underscore the user facilities at the SC laboratories or act as the
focal point for specific research efforts vital to the DOE mission. This
program supports research of this type in ANL, BNL, LBNL and ORNL.
Smaller research efforts are supported at Los Alamos and Sandia. Many of
the research efforts at national laboratories involve interfaces with
the university and industrial communities and user facilities.

**Projected Evolution:**

Opportunities deal with the emergence of the ability to control
electrode structures on the nanometer scale. Preliminary studies have
shown that this has a great impact on the electrochemical efficiency of
electrode processes and the rate at which they respond to
electrochemical potentials. New funding would capitalize on this new
frontier and explore the nature of electrochemical reactions in this new
realm. In the chemical engineering focus area, a trend towards greater
use of molecular level theory and molecular simulation is increasing the
need for increased activities at the interface of computational quantum
chemistry and process design in chemical engineering. New funding would
address these issues as well and seek to provide a theoretical basis for
the incorporation of nanoscale to mesoscale modeling capabilities of
importance to the process industries.

04 February 2002