Chapter 41: Sarah's Predicament
"I'm trying to design a new type of cobalt-nitrogen-carbon single-atom catalyst."
"Theoretically, through density functional theory calculations, this structure should have very high intrinsic activity for the oxygen evolution reaction."
"But... the actual performance of the material I synthesized is terrible, several orders of magnitude lower than theoretical predictions."
"I've tried many methods to adjust the synthesis pathway, change the precursor ratio, and control the pyrolysis temperature, but nothing's worked significantly."
"Tonight... tonight I was just unwilling to give up and wanted to try an even higher pyrolysis temperature. As a result, when I was cleaning the tube furnace, I stepped on spilled DI water, slipped, and fell..."
Her words were filled with frustration and self-doubt.
A system that's theoretically predicted to be excellent but performs terribly in experiments is the most troublesome nightmare for any researcher who uses calculations to guide experiments.
David listened quietly, his mind already beginning to construct possible scenarios and root causes of the problem based on her description.
The deviation between calculation and experiment stems from several aspects: the idealization of the computational model, the complexity of the actual material structure, and the real conditions of the reaction environment...
Soon, they arrived at the hospital. Leonard parked the car, and the two of them helped Sarah into the emergency room.
The ER wasn't busy on a winter night, and they quickly saw a doctor.
After consultation and X-rays, the diagnosis came back quickly—a distal radius fracture of the left side, a common injury from bracing oneself with an outstretched hand.
The doctor skillfully performed a closed reduction, then firmly fixed Sarah's left forearm with a cast and put it in a sling.
"Alright, Miss Blake. The bone has been reset."
The doctor said while writing the medical record. "Go home and rest, elevate the affected limb, take medication on time, and have regular follow-ups. You cannot exert any force with this hand for at least the next six weeks, understand?"
Sarah looked at her heavily casted arm, her face pale as she nodded.
A deeper chill enveloped her—six weeks! Forget about continuing to improve experiments, even basic sample handling would be impossible.
The tenure review committee would never wait for a candidate who couldn't produce any results.
Her career, it seemed, had already reached a cliff edge with this fall.
Coming out of the examination room, Leonard breathed a sigh of relief and said to Sarah, "Let's go, Sarah, we'll take you home. Get some good rest."
To their surprise, Sarah shook her head, a stubbornness unique to researchers on her face. "No... Leonard, David, thank you, but... could I trouble you to take me back to the lab?"
"Back to campus?" Leonard was astonished. "In your current state, you're going back to the lab?"
"My reaction is still in the incubator," Sarah explained, her tone pleading. "Those are very important samples; they've been reacting for almost a week, and they must be post-processed before a specific time tonight, otherwise all my work will be wasted. I just need one hand to do some simple steps..."
Leonard and David exchanged glances, seeing helplessness and understanding in each other's eyes.
They were also such people, deeply aware of what a meticulously designed experiment, a hard-won set of samples, meant to a researcher. It wasn't just time; it was effort and hope.
"Alright." Leonard compromised, shrugging. "We're 'fellow lab rats,' we understand."
So, the three got back into the car and drove toward Caltech. The atmosphere on the way back was much lighter.
With the pain suppressed by medication, Sarah spoke more.
"Let's reintroduce ourselves formally. My name is Sarah Blake, a postdoc in the Chemistry Department, specializing in calculation-guided electrocatalyst design and synthesis." She smiled.
"Leonard Hofstadter, experimental physicist." Leonard, driving, also smiled. "This is David Mitchell, theoretical physicist."
David nodded at Sarah. "Nice to meet you, Sarah."
"What about you two? Why are you working so late?" Sarah asked curiously.
"We just finished a round of experimental data collection for condensed matter physics," David replied. "On the transport properties of topological insulators."
"Wow, that sounds really advanced." Sarah said sincerely. Although their fields were different, top scholars could always appreciate the weight of each other's work.
The car stopped again below the Churchill Building.
Sarah, using her still-mobile right hand, awkwardly tried to open the door to get out.
"We'll help you up," David said. "It's tough to operate with one hand."
Sarah didn't refuse this time, nodding gratefully.
Back in the familiar laboratory, Sarah seemed to return to her element.
She skillfully opened the incubator with her right hand, checked the reaction bottles inside, then opened the computer and pulled up a series of data and charts.
"See, this is the core of the dilemma I'm currently facing." She pointed to a set of performance curves on the screen. "The activity predicted by theoretical calculations is here,"
Her finger pointed to a very high position. "And all my experimental samples, their performance has fallen into this trough." Her finger slid to a pitiful area at the bottom of the chart.
Leonard looked at the complex data and chemical structural formulas. As an outsider, it was like reading hieroglyphics; he could only nod politely.
David, however, narrowed his eyes slightly, leaning forward, carefully scrutinizing the content on the screen.
He was not only looking at the performance data but also at the screenshots of the calculation files and the characterization spectra of the materials she displayed—X-ray photoelectron spectroscopy, transmission electron microscopy images, Raman spectroscopy, and so on.
As Sarah displayed, she explained in detail how her computational model was constructed, what active sites she assumed, and what experimental improvement strategies she had tried, but with little success.
David listened in silence, his brain working at high speed.
His experience in computational chemistry and materials science from his previous life was being efficiently mobilized at this moment.
His gaze, like a high-precision probe, scanned the data and images, searching for the missing bridge between theory and reality.
Suddenly, his gaze stopped at a high-resolution transmission electron microscopy image displayed by Sarah, which clearly showed the catalyst material's microstructure. Then, he quickly reviewed the geometric configuration used in her computational model.
"Sarah," David began, "your computational model is based on a perfect, infinitely extended two-dimensional graphene plane, with isolated cobalt-nitrogen sites embedded, correct?"
Sarah was stunned. That David, a physicist, could so accurately pinpoint the core modeling idea of her research filled her with astonishment amidst her pain and frustration, even temporarily suppressing the question of "How does he know?"
She subconsciously nodded and replied, "Yes... this is the most common ideal model used to evaluate intrinsic activity."
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