US 12,451,218 B2
Cosmoplex: self-consistent simulation of self-organizing systems
Andreas Klamt, Leverkusen (DE)
Assigned to DASSAULT SYSTEMES AMERICAS CORP., Waltham, MA (US)
Appl. No. 16/982,290
Filed by DASSAULT SYSTEMES AMERICAS CORP., Waltham, MA (US)
PCT Filed Mar. 15, 2019, PCT No. PCT/EP2019/056636
§ 371(c)(1), (2) Date Sep. 18, 2020,
PCT Pub. No. WO2019/179905, PCT Pub. Date Sep. 26, 2019.
Claims priority of application No. 10 2018 002 184.0 (DE), filed on Mar. 19, 2018.
Prior Publication US 2021/0020273 A1, Jan. 21, 2021
Int. Cl. G16C 20/30 (2019.01); G06F 30/20 (2020.01); G16C 10/00 (2019.01); G16C 60/00 (2019.01); G06F 111/08 (2020.01)
CPC G16C 20/30 (2019.02) [G06F 30/20 (2020.01); G16C 10/00 (2019.02); G16C 60/00 (2019.02); G06F 2111/08 (2020.01)] 7 Claims
OG exemplary drawing
 
1. A method for computerized calculation of at least one physical property of a liquid system composed of one or more chemical species that includes at least one chemical species dissolved in at least one inhomogeneously distributed chemical species, using a quasi-chemical calculation based on statistical thermodynamics of pairwise interactions of molecular surface segments,
wherein a pressure, arising from statistical thermodynamic over-or underpopulation of spatial regions interacts as a continuum response function with atomic volumes and thus influences thermodynamic weight of a molecular state in the system, during iterative calculation of statistical thermodynamic distribution of molecules in 1-dimensionally, 2-dimensionally, or 3-dimensionally structured simulation volumes of liquid systems, the method comprising:
introducing a pressure energy penalty supplementing other energy contributions and reducing a probability of molecules to be in overcrowded spatial regions, so that distribution of solute molecules in the liquid system and a structure of the chemical species are self-consistently calculated without using external information;
computerized calculating of the at least one physical property of the liquid system composed of one or more chemical species; and
simulating a behavior of the liquid system, having the calculated at least one physical property according to a self-consistently calculated distribution of solute molecules and structure of chemical species, at macroscopic distances using exponential grid spacing.