--- title: Has Computational Chemistry Answered One of Science's Oldest Questions? description: The advent of computational and theoretical chemistry is opening the door to new, long-anticipated insights in the field of science. Using the power of SMU’s Maneframe supercomputer, Dieter Cremer and his colleagues have offered an explanation for why hot water freezes faster than cold water. image: https://gradarticles.smu.edu/hubfs/CATCO/Chemistry_Lab_30.jpg --- [Skip to content](https://gradarticles.smu.edu/advancing-the-field/has-computational-chemistry-answered-one-of-sciences-oldest-questions#main-content) [![SMU logo](https://gradarticles.smu.edu/hs-fs/hubfs/SMU%20logo.png?width=150&height=44&name=SMU%20logo.png "SMU logo")](https://www.smu.edu/) [EXPLORE SMU](https://www.smu.edu/aboutsmu) ## [Moody School of Graduate and Advanced Studies](https://www.smu.edu/moody/) - About Show submenu for About - [About](https://www.smu.edu/moody/about) - [Mission and History](https://www.smu.edu/moody/about/mission-and-history) - [Moody Foundation Gift](https://www.smu.edu/moody/about/moody-foundation-gift) - [Charter](https://www.smu.edu/-/media/Site/Moody/graduate/Moody-School-Charter-Summer-2021-Final.pdf) - [Director of Graduate Studies Handbook](https://www.smu.edu/-/media/Site/Moody/Moody-School-DGS-Handbook-20220811.pdf) - [Moody Hall](https://www.smu.edu/moody/about/moody-hall) - [Dean's Office](https://www.smu.edu/moody/about/deans-office) - [Graduate Council](https://www.smu.edu/moody/about/graduate-council) - [Contact Us](https://www.smu.edu/moody/about/contact) - Prospective Students Show submenu for Prospective Students - [Prospective Students](https://www.smu.edu/Moody/Prospective-Students) - [Degrees Offered](https://www.smu.edu/moody/prospective-students/degrees-offered) - [Policy: AI Usage on SMU Graduate Application](https://www.smu.edu/moody/prospective-students/ai_usage_statement_grad_application) - [Admissions Contacts](https://www.smu.edu/moody/prospective-students/admissions-contacts) - [Graduate Admissions Guide](https://grad.smu.edu/a-guide-to-graduate-admissions-at-smu) - [Graduate Application Deadlines](https://www.smu.edu/Moody/Prospective-Students/Application-Deadlines) - [Graduate School Resources](https://grad.smu.edu/graduate-school-resources) - [International Applicants to Master's and Doctoral Programs](https://www.smu.edu/moody/prospective-students/international-applicants) - [Plan a Visit to SMU](https://www.smu.edu/moody/prospective-students/plan-a-visit) - Current Students Show submenu for Current Students - [Current Students](https://www.smu.edu/moody/current-students) - [Forms and Policies](https://www.smu.edu/moody/current-students/forms-and-policies) - [Graduate Fellowships and Awards](https://www.smu.edu/moody/current-students/external-fellowships) - [Graduation Guidelines and Requirements](https://www.smu.edu/moody/current-students/graduation) - [Graduate Writing Center](https://www.smu.edu/moody/current-students/graduate-writing-center) - [Career Development](https://www.smu.edu/moody/current-students/career-development) - [Graduate Student Organizations](https://www.smu.edu/moody/current-students/graduate-student-organizations) - [Student Services and Support](https://www.smu.edu/moody/current-students/student-services) - [Graduate Student Teaching Awards](https://www.smu.edu/moody/current-students/graduate-student-teaching-awards) - Events Show submenu for Events - [Events](https://www.smu.edu/moody/events) - [Events Calendar](https://www.smu.edu/moody/events/events-calendar) - [Research and Innovation Week](https://www.smu.edu/moody/events/research-and-innovation-week) - [Orientation](https://www.smu.edu/moody/events/orientation) - [Professional Development](https://www.smu.edu/moody/events/professional-development) - [Research Days](https://www.smu.edu/moody/events/research-days) - [Three Minute Thesis](https://www.smu.edu/moody/events/three-minute-thesis) - Funding Show submenu for Funding - [Funding](https://www.smu.edu/moody/funding) - [Meet our Ph.D. Fellows](https://www.smu.edu/moody/funding/phd-fellows) - [Ph.D. Health Insurance](https://www.smu.edu/moody/funding/phd-health-insurance) - [Graduate Student Travel Grant](https://www.smu.edu/moody/funding/moody-grad-student-travel-grant) - [Dedman Graduate Student Assembly](https://www.smu.edu/moody/funding/gsa) - Postdoctoral Affairs Show submenu for Postdoctoral Affairs - [Postdoctoral Affairs](https://www.smu.edu/moody/postdoctoral-affairs) - [Postdoctoral Community & Resources](https://www.smu.edu/moody/postdoctoral-affairs/postdoctoral-community) - [Hiring Process](https://www.smu.edu/moody/postdoctoral-affairs/hiring-process) - GOCE Show submenu for GOCE - [GOCE](https://www.smu.edu/moody/goce) - [Our Programs](https://www.smu.edu/moody/goce/programs) - [Online Program Development](https://www.smu.edu/moody/goce/online-program-development) - [Faculty and Curriculum Committees](https://www.smu.edu/moody/goce/faculty) - [About Global, Online and Continuing Education](https://www.smu.edu/moody/goce/about) - [Contact Us](https://www.smu.edu/moody/goce/contact-us) - [Blog](https://gradarticles.smu.edu/advancing-the-field) - Prospective Students Show submenu for Prospective Students - [Prospective Students](https://www.smu.edu/Moody/Prospective-Students) - [Degrees Offered](https://www.smu.edu/moody/prospective-students/degrees-offered) - [Policy: AI Usage on SMU Graduate Application](https://www.smu.edu/moody/prospective-students/ai_usage_statement_grad_application) - [Admissions Contacts](https://www.smu.edu/moody/prospective-students/admissions-contacts) - [Graduate Admissions Guide](https://grad.smu.edu/a-guide-to-graduate-admissions-at-smu) - [Graduate Application Deadlines](https://www.smu.edu/Moody/Prospective-Students/Application-Deadlines) - [Graduate School Resources](https://grad.smu.edu/graduate-school-resources) - [International Applicants to Master's and Doctoral Programs](https://www.smu.edu/moody/prospective-students/international-applicants) - [Plan a Visit to SMU](https://www.smu.edu/moody/prospective-students/plan-a-visit) - Current Students Show submenu for Current Students - [Current Students](https://www.smu.edu/moody/current-students) - [Forms and Policies](https://www.smu.edu/moody/current-students/forms-and-policies) - [Graduate Fellowships and Awards](https://www.smu.edu/moody/current-students/external-fellowships) - [Graduation Guidelines and Requirements](https://www.smu.edu/moody/current-students/graduation) - [Graduate Writing Center](https://www.smu.edu/moody/current-students/graduate-writing-center) - [Career Development](https://www.smu.edu/moody/current-students/career-development) - [Graduate Student Organizations](https://www.smu.edu/moody/current-students/graduate-student-organizations) - [Student Services and Support](https://www.smu.edu/moody/current-students/student-services) - [Graduate Student Teaching Awards](https://www.smu.edu/moody/current-students/graduate-student-teaching-awards) - Events Show submenu for Events - [Events](https://www.smu.edu/moody/events) - [Events Calendar](https://www.smu.edu/moody/events/events-calendar) - [Research and Innovation Week](https://www.smu.edu/moody/events/research-and-innovation-week) - [Orientation](https://www.smu.edu/moody/events/orientation) - [Professional Development](https://www.smu.edu/moody/events/professional-development) - [Research Days](https://www.smu.edu/moody/events/research-days) - [Three Minute Thesis](https://www.smu.edu/moody/events/three-minute-thesis) - Funding Show submenu for Funding - [Funding](https://www.smu.edu/moody/funding) - [Meet our Ph.D. Fellows](https://www.smu.edu/moody/funding/phd-fellows) - [Ph.D. Health Insurance](https://www.smu.edu/moody/funding/phd-health-insurance) - [Graduate Student Travel Grant](https://www.smu.edu/moody/funding/moody-grad-student-travel-grant) - [Dedman Graduate Student Assembly](https://www.smu.edu/moody/funding/gsa) - About Show submenu for About - [About](https://www.smu.edu/moody/about) - [Mission and History](https://www.smu.edu/moody/about/mission-and-history) - [Moody Foundation Gift](https://www.smu.edu/moody/about/moody-foundation-gift) - [Charter](https://www.smu.edu/-/media/Site/Moody/graduate/Moody-School-Charter-Summer-2021-Final.pdf) - [Director of Graduate Studies Handbook](https://www.smu.edu/-/media/Site/Moody/Moody-School-DGS-Handbook-20220811.pdf) - [Moody Hall](https://www.smu.edu/moody/about/moody-hall) - [Dean's Office](https://www.smu.edu/moody/about/deans-office) - [Graduate Council](https://www.smu.edu/moody/about/graduate-council) - [Contact Us](https://www.smu.edu/moody/about/contact) - [News](https://www.smu.edu/news) Show submenu for News - [News](https://www.smu.edu/news) - [Events](https://calendar.smu.edu/) Show submenu for Events - [Events](https://calendar.smu.edu/) - [Athletics](https://smumustangs.com/) Show submenu for Athletics - [Athletics](https://smumustangs.com/) - [Research](https://www.smu.edu/research) Show submenu for Research - [Rese](https://www.smu.edu/research) - [Bush Center](https://www.smu.edu/bushcenter) Show submenu for Bush Center - [Bush Center](https://www.smu.edu/bushcenter) - [Current Students](https://www.smu.edu/infofor/students) Show submenu for Current Students - [Current Students](https://www.smu.edu/infofor/students) - [Alumni](https://www.smu.edu/alumni) Show submenu for Alumni - [Alumni](https://www.smu.edu/alumni) - [Faculty & Staff](https://www.smu.edu/infofor/faculty-staff) Show submenu for Faculty & Staff - [Faculty & Staff](https://www.smu.edu/infofor/faculty-staff) [All Posts](https://gradarticles.smu.edu/advancing-the-field) # Has Computational Chemistry Answered One of Science's Oldest Questions? [Chemistry](https://gradarticles.smu.edu/advancing-the-field/tag/chemistry) May 3, 2018 ![Chemistry_Lab_30](https://gradarticles.smu.edu/hubfs/CATCO/Chemistry_Lab_30.jpg)   What do Aristotle, Sir Francis Bacon, René Descartes, and Dr. Dieter Cremer, founder of SMU’s [Computational and Theoretical Chemistry](https://grad.smu.edu/computational-and-theoretical-chemistry-at-smu) Group, all have in common? They were all fascinated by the same mysterious natural phenomenon — that hot water appears to freeze faster than cold water does. In his *Meteorologica*, Aristotle [states](https://www.nature.com/articles/srep37665): “The fact that the water has previously been warmed contributes to its freezing quickly: for so it cools sooner. Hence many people, when they want to cool hot water quickly, begin by putting it in the sun. So the inhabitants of Pontus when they encamp on the ice to fish (they cut a hole in the ice and then fish) pour warm water round their reeds that it may freeze the quicker, for they use the ice like lead to fix the reeds.” ## **The Mpemba Effect** The phenomenon has been popularized in the last century as the Mpemba Effect, named for a Tanzanian student, [Erasto Mpemba](https://futurism.com/scientists-finally-explain-a-2000-year-old-water-phenomenon/), whose eagerness for ice cream inspired him to place his boiling milk mixture directly into the freezer. To his disbelief, his ice cream was ready before his friends’ mixtures had solidified. In the 2,000 odd years since Aristotle first commented on this bizarre phenomenon, no clear consensus or scientific theory has emerged to explain it. Many scientists have offered theories and conducted studies, but all have struggled to record consistent data about both the Mpemba effect and about their hypotheses. ## **Computational Chemistry Cracks the Case?** In December 2016, the innovative and rapidly developing field of computational and theoretical chemistry weighed in on this long-standing scientific puzzle. [Research](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00735) conducted by Dr. Cremer and [Ph.D. in Chemistry](https://grad.smu.edu/theoretical-and-computational-chemistry) students in his [CATCO group at SMU](https://sites.smu.edu/dedman/catco/index.html), along with colleagues from Nanjing University in China, offered a new explanation for the Mpemba effect: the increased presence of strong hydrogen bonds in hot water. Using the power of [SMU’s ManeFrame](https://sites.smu.edu/dedman/catco/computational-resources.html) supercomputer, Cremer and his colleagues investigated water clusters of varying sizes and used quantum chemical calculations to develop a new computer model of water, identifying and ranking [16 different types](http://www.chemistryviews.org/details/ezine/10245331/Why_Warm_Water_Freeze_Faster_Than_Cold_Water.html) of hydrogen bonds based on strength. They discovered that the prevalence and type of hydrogen bonds in water change as water temperature increases. Water at colder temperatures is composed predominantly of weak, electrostatic H-bonds that are transient, forming loose networks that break apart and re-form easily. As water gets hot, most of these weak H-bonds break apart and strong, covalent H-bonds that are more stable create a structured network that is reluctant to break apart. [![This young graduate student at SMU worked closely with Cremer on groundbreaking discoveries. Here's his story.](https://no-cache.hubspot.com/cta/default/3974384/2c7d4299-be8c-4851-9296-ed50c998de23.png)](https://cta-redirect.hubspot.com/cta/redirect/3974384/2c7d4299-be8c-4851-9296-ed50c998de23) What does this have to do with the Mpemba effect? Cremer and his colleagues theorize that hot water freezes faster because the strong network of covalent H-bonds allows for a more rapid formation of ice’s specific lattice structure. As the study puts it, “The analysis … leads us to propose a molecular explanation for the Mpemba effect. In warm water, the weaker H-bonds with predominantly electrostatic contributions are broken, and smaller water clusters with … strong H-bonding arrangements exist that accelerate the nucleation process that leads to the hexagonal lattice of solid ice.” As Cremer remarked to [*ChemViews Magazine*](http://www.chemistryviews.org/details/ezine/10245331/Why_Warm_Water_Freeze_Faster_Than_Cold_Water.html) at the time of publication, "The effect was known to Aristotle and used in medieval times, and rediscovered by Mpemba...It has been confirmed by dozens of researchers and there have been various explanations. We have been able to offer for the first time a molecular explanation because we are first to distinguish between the different hydrogen bonds in liquid water and water clusters using their vibrational properties.” ## **The Continued Exploration of Nature** Two thinkers, Aristotle and Cremer, separated by a vast expanse of time and by a vast technological differential, but both fascinated by the same natural question. The advent of computational and theoretical chemistry is opening the door to new, long-anticipated insights in the field of science.  ### **The CATCO group at SMU is pushing forward, advancing the field of human knowledge with cutting edge research. Interested in learning more about the chemistry research conducted at SMU?** [![Learn More](https://no-cache.hubspot.com/cta/default/3974384/1a2abd7c-ad9c-4bb0-9449-b762e6ea5db6.png)](https://cta-redirect.hubspot.com/cta/redirect/3974384/1a2abd7c-ad9c-4bb0-9449-b762e6ea5db6) ##### Request *more* ### information Complete the form to reach out to us for more information ###### Written By ![](https://gradarticles.smu.edu/hubfs/smu-favicon.jpeg) [Moody School of Graduate and Advanced Studies](https://gradarticles.smu.edu/advancing-the-field/author/smu-graduate-studies) ###### Published On May 3, 2018 ## More articles ###### Recommended articles for you [Physics](https://gradarticles.smu.edu/advancing-the-field/tag/physics) ### [From Space Centers to Particle Accelerators: James' Journey in SMU's Physics Ph.D. Program](https://gradarticles.smu.edu/advancing-the-field/from-space-centers-to-particle-accelerators-james-journey-in-smus-physics-phd-program) *Note: this interview was condensed and edited for clarity. * You may be interested in the field of... [Read More](https://gradarticles.smu.edu/advancing-the-field/from-space-centers-to-particle-accelerators-james-journey-in-smus-physics-phd-program) [Statistical Science](https://gradarticles.smu.edu/advancing-the-field/tag/statistical-science) ### [Spotlight: Statistical Science Ph.D. Alumnus Charles South](https://gradarticles.smu.edu/advancing-the-field/spotlight-ph.d.-alumnus-charles-south) Charles South graduated from SMU in May 2016 with his Ph.D. in Statistical Science. He worked at... [Read More](https://gradarticles.smu.edu/advancing-the-field/spotlight-ph.d.-alumnus-charles-south) [Statistical Science](https://gradarticles.smu.edu/advancing-the-field/tag/statistical-science) ### [Highlighting Statistical Science Research at SMU](https://gradarticles.smu.edu/advancing-the-field/highlighting-statistical-science-research-at-smu) Because of the explosion of data from devices such as sensors, cell phones, and medical... [Read More](https://gradarticles.smu.edu/advancing-the-field/highlighting-statistical-science-research-at-smu) ###### Browse articles by topic [Simmons School of Education](https://gradarticles.smu.edu/advancing-the-field/tag/simmons-school-of-education) [Student Experience](https://gradarticles.smu.edu/advancing-the-field/tag/student-experience) [Admissions](https://gradarticles.smu.edu/advancing-the-field/tag/admissions) [Ph.D. Program Info](https://gradarticles.smu.edu/advancing-the-field/tag/ph-d-program-info) [Education, Policy & Leadership](https://gradarticles.smu.edu/advancing-the-field/tag/education-policy-leadership) [Chemistry](https://gradarticles.smu.edu/advancing-the-field/tag/chemistry) [Funding](https://gradarticles.smu.edu/advancing-the-field/tag/funding) [Human Centered Interdisciplinary Studies](https://gradarticles.smu.edu/advancing-the-field/tag/human-centered-interdisciplinary-studies) [Teaching & Learning](https://gradarticles.smu.edu/advancing-the-field/tag/teaching-learning) [Applied Physiology & Sport Management](https://gradarticles.smu.edu/advancing-the-field/tag/applied-physiology-sport-management) [Statistical Science](https://gradarticles.smu.edu/advancing-the-field/tag/statistical-science) [Alumni Stories](https://gradarticles.smu.edu/advancing-the-field/tag/alumni-stories) [Electrical and Computer Engineering](https://gradarticles.smu.edu/advancing-the-field/tag/electrical-and-computer-engineering) [Learning in Dallas](https://gradarticles.smu.edu/advancing-the-field/tag/learning-in-dallas) [Physics](https://gradarticles.smu.edu/advancing-the-field/tag/physics) [International Students](https://gradarticles.smu.edu/advancing-the-field/tag/international-students) [Masters Program Info](https://gradarticles.smu.edu/advancing-the-field/tag/masters-program-info) [Economics](https://gradarticles.smu.edu/advancing-the-field/tag/economics) [Higher Education](https://gradarticles.smu.edu/advancing-the-field/tag/higher-education) [History](https://gradarticles.smu.edu/advancing-the-field/tag/history) [Anthropology](https://gradarticles.smu.edu/advancing-the-field/tag/anthropology) [Civil and Environmental Engineering](https://gradarticles.smu.edu/advancing-the-field/tag/civil-and-environmental-engineering) [Dispute Resolution](https://gradarticles.smu.edu/advancing-the-field/tag/dispute-resolution) [English](https://gradarticles.smu.edu/advancing-the-field/tag/english) [Liberal Studies](https://gradarticles.smu.edu/advancing-the-field/tag/liberal-studies) [Religious Studies](https://gradarticles.smu.edu/advancing-the-field/tag/religious-studies) [School Events](https://gradarticles.smu.edu/advancing-the-field/tag/school-events) [Announcements](https://gradarticles.smu.edu/advancing-the-field/tag/announcements) [Biology](https://gradarticles.smu.edu/advancing-the-field/tag/biology) [Data Science and Applied Statistics](https://gradarticles.smu.edu/advancing-the-field/tag/data-science-and-applied-statistics) [Earth Science](https://gradarticles.smu.edu/advancing-the-field/tag/earth-science) [Education](https://gradarticles.smu.edu/advancing-the-field/tag/education) [Mathematics](https://gradarticles.smu.edu/advancing-the-field/tag/mathematics) [Organizational Psychology](https://gradarticles.smu.edu/advancing-the-field/tag/organizational-psychology) [Sport Management](https://gradarticles.smu.edu/advancing-the-field/tag/sport-management) --- ##### Subscribe *to* ### *the* Blog --- [Older articles](https://gradarticles.smu.edu/advancing-the-field/an-interdisciplinary-approach-to-chemistry-research) [Newer articles](https://gradarticles.smu.edu/advancing-the-field/deciding-if-you-should-study-chemistry-in-grad-school-heres-seth-yannacones-story) - [Cox School of Business](https://www.smu.edu/cox) - [Dedman College of Humanities and Sciences](https://www.smu.edu/dedman) - [Dedman School of Law](https://www.smu.edu/law) - [Lyle School of Engineering](https://www.smu.edu/lyle) - [Meadows School of the Arts](https://www.smu.edu/meadows) - [Moody School of Graduate and Advanced Studies](https://www.smu.edu/moody) - [Perkins School of Theology](https://www.smu.edu/perkins) - [Simmons School of Education & Human Development](https://www.smu.edu/simmons) - [SMU CAPE](https://www.smu.edu/cape) - [SMU Libraries](https://www.smu.edu/libraries) - [SMU Guildhall](https://www.smu.edu/guildhall) - [Undergraduate Students](https://www.smu.edu/infofor/students) - [Graduate Students](https://www.smu.edu/moody) - [Alumni](https://www.smu.edu/alumni) - [Faculty & Staff](https://www.smu.edu/infofor/faculty-staff) - [Media](https://www.smu.edu/news) - [Parents](https://www.smu.edu/studentaffairs) - [SMU Ignited: Boldly Shaping Tomorrow](https://www.smu.edu/ignited) - [Corporate and Foundation Relations](https://www.smu.edu/corporate-foundation-relations) - [Bush Center](https://www.smu.edu/bushcenter) - [SMU Store](https://smu.bncollege.com/shop/smu/home) - [Academic Calendar](https://www.smu.edu/enrollmentservices/registrar/academiccalendarscoursecatalogs/academiccalendars) - [Academic Ceremonies](https://www.smu.edu/academic-ceremonies) - [Events Calendar](https://calendar.smu.edu/) - [Employment](https://www.smu.edu/businessfinance/hr/workingatsmu) - [Giving to SMU](https://giving.smu.edu/) - [Virtual Tour](https://www.smu.edu/admission/visit/virtualtour) - [SMU Stories](https://www.smu.edu/stories) - [Contact Us](https://www.smu.edu/aboutsmu/contactsmu) - [Maps Directions](https://www.smu.edu/aboutsmu/maps) - [Compliance](https://www.smu.edu/compliance) - [Legal Disclosures](https://www.smu.edu/legaldisclosures) - [Privacy Policy Statement](https://www.smu.edu/legaldisclosures/privacystatement) - [Report Sexual Harassment](https://www.smu.edu/sexualharassment) - [Reporting a Bias Incident](https://www.smu.edu/studentaffairs/get-help/bert) - [SMU Aware](https://www.smu.edu/aware) - [Emergency Preparedness](https://www.smu.edu/businessfinance/risk-management/emergency-management-fire-safety) - [Facebook](https://www.facebook.com/smudallas) - [Instagram](https://www.instagram.com/smudallas/) - [LinkedIn](https://www.linkedin.com/school/smudallas/mycompany/) - [TikTok](https://www.tiktok.com/@smu) - [YouTube](https://www.youtube.com/channel/UCbLRmiYkXF2YHOXzIqasjzg) - [X](https://twitter.com/smu/) [![](https://gradarticles.smu.edu/hs-fs/hubfs/SMU%20logo.png?width=140&height=41&name=SMU%20logo.png)](https://smu.edu/) © SOUTHERN METHODIST UNIVERSITY ```json { "@context" : "https://schema.org", "@type" : "BlogPosting", "author" : { "@type" : "Person", "name" : "Moody School of Graduate and Advanced Studies", "url" : "https://gradarticles.smu.edu/advancing-the-field/author/smu-graduate-studies" }, "dateModified" : "2023-08-11T20:29:55.967Z", "datePublished" : "2018-05-03T12:27:00.000Z", "headline" : "Has Computational Chemistry Answered One of Science's Oldest Questions?", "image" : [ "https://gradarticles.smu.edu/hubfs/CATCO/Chemistry_Lab_30.jpg" ], "mainEntityOfPage" : { "@id" : "https://gradarticles.smu.edu/advancing-the-field/has-computational-chemistry-answered-one-of-sciences-oldest-questions", "@type" : "WebPage" }, "publisher" : { "@type" : "Organization", "logo" : { "@type" : "ImageObject", "url" : "https://gradarticles.smu.edu/hubfs/grad-studies-logo-1.png" }, "name" : "Southern Methodist University" } } ```