Ice nucleation
Understanding the molecular mechanisms behind homogeneous and heterogeneous ice formation.
Phase transitionsChemical engineering · Yale University
Kimia
Sinaeian
I study how ice forms, grows, and interacts with biological molecules.
I'm a PhD candidate in Chemical Engineering at Yale University, working in the Computational Soft Matter group. My research uses molecular simulation and computational analysis to better understand ice formation and prevention.
I’m interested in applying molecular modeling, advanced sampling methods, scientific computing, and machine learning to challenges in biotechnology and materials science.
01 / Research
Following the
molecular story of ice.
My work connects molecular-scale interactions to the collective behavior of water. I combine simulation and data-driven analysis to study ice nucleation and the molecules that control it.
Antifreeze proteins
Investigating how proteins and peptide mimics interact with ice–water interfaces.
Biomolecular designMolecular simulation
Building better reaction coordinates with high-throughput analysis and machine learning.
Methods & computation02 / Selected publication
A closer look at
better coordinates.
2025
The Journal of Chemical Physics
The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation
A systematic study of how implementation choices affect reaction coordinates used to describe homogeneous and heterogeneous ice nucleation.
Read the journal article03 / Skills & leadership
Tools for
curious minds.
Scientific computing
Python · C++ · MATLAB · Linux · Bash · GROMACS · LAMMPS · PLUMED · VMD · PyMOL
Methods
Molecular dynamics · Replica exchange MD · Umbrella sampling · Monte Carlo · Statistical thermodynamics
Leadership & service
STEM Career Fellow · Advanced Graduate Leadership Program · Graduate Professional Experience Fellow · Alumni Chair, GradSWE
04 / Projects
Research is a
team sport.
From simulation workflows to machine-learning analysis, I care about building methods that are rigorous, reusable, and open to collaboration.
01Reaction coordinates for ice nucleationCurrent research
02Antifreeze proteins at ice–water interfacesCurrent research
03High-throughput molecular simulation analysisMethods
05 / Pictures
A little
off the grid.
Beyond research, I enjoy learning languages, gardening, cooking, and playing board games with friends and family.
06 / Contact