Realistic phase diagram of water from "first principles" data-driven quantum simulations.

Sigbjørn Løland Bore, Francesco Paesani

June 2023 Nat Commun

Synopsis of Social media discussions

Discussions reflect strong agreement and interest, featuring mentions of the novel quantum simulation techniques and their importance, as seen in comments about it being a 'game changer' and praising the use of 'first principles' data-driven models, which highlight the research’s potential to impact future studies of water and molecular systems.

A
Agreement
 Strong agreement

Most discussions acknowledge the significance and accuracy of the research, with some explicitly supporting the advancements in quantum simulations and their implications for understanding water's phases.

I
Interest
 High level of interest

The discussions display high curiosity and enthusiasm, particularly highlighting the innovative methods and the potential to redefine existing models of water.

E
Engagement
 Moderate level of engagement

Participants reference specific technical aspects like 'ACCESS resources' and the 'phase diagram,' indicating a proactive engagement, though some posts are more supportive than deeply analytical.

I
Impact
 High level of impact

The emphasis on advancements in computational methods and the potential for bridging gaps between theory and experiment suggests a strong belief that this work has high scientific impact.

Social Mentions

YouTube

1 Videos

Twitter

11 Posts

Metrics

Video Views

77

Total Likes

78

Extended Reach

532,669

Social Features

12

Timeline: Posts about article

Top Social Media Posts

Posts referencing the article

Realistic Water Phase Diagram via Data-Driven Quantum Simulations

Realistic Water Phase Diagram via Data-Driven Quantum Simulations

This video explores how advanced quantum simulations combined with enhanced sampling techniques accurately map water's phase diagram, considering quantum effects and molecular interactions for realistic predictions.

STEM RTCL TV

September 23, 2023

77 views

  • Paesani Lab
    @PaesaniLab (Twitter)

    @jpotoff ...but only one model actually works
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    September 30, 2023

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  • UCSD Chem Biochem
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    RT @PaesaniLab:
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    July 12, 2023

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    June 27, 2023

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    RT @PaesaniLab:
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    June 9, 2023

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  • ACCESS
    @ACCESSforCI (Twitter)

    This research from @PaesaniLab utilized ACCESS resources from @SDSC_UCSD in its paper titled "Realistic phase diagram of water from 'first principles' data-driven quantum simulations." Check it out #HPC #AdvancingInnovation
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    June 9, 2023

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    RT @ChemistryNews: Realistic phase diagram of water from “first principles” data-driven quantum simulations https://t.co/nEGUKhFPlX
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    June 9, 2023

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    June 8, 2023

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    June 8, 2023

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  • Chemistry News
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    Realistic phase diagram of water from “first principles” data-driven quantum simulations https://t.co/nEGUKhFPlX
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  • ChemRxiv Theoretical and Computational Chemistry
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    Realistic phase diagram of water from "first principles" data-driven quantum simulations https://t.co/pQiXrmf1Dj
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    May 15, 2023

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Abstract Synopsis

  • The study combines advanced quantum simulations using a data-driven water model (MBpol) with enhanced sampling techniques to accurately map the phase diagram of water, capturing both quantum effects and molecular interactions.
  • This approach provides new fundamental insights into how enthalpy, entropy, and nuclear quantum effects influence water's free energy landscape, leading to more realistic predictions of water's various ice forms and phases.
  • The research highlights that recent progress in first-principles, many-body simulation methods significantly improves our ability to study complex molecular systems, effectively bridging the gap between experimental observations and computational models.]