Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog.

Autor: Troup N; Department of Chemical Engineering, University of California Davis, One Shields Avenue, Davis, CA, 95616, USA., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Donadio D; Department of Chemistry, University of California Davis, One Shields Avenue, Davis, CA, 95616, USA., Goldman N; Department of Chemical Engineering, University of California Davis, One Shields Avenue, Davis, CA, 95616, USA.; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA.

Publikováno v: Macromolecular rapid communications [Macromol Rapid Commun] 2024 Dec; Vol. 45 (24), pp. e2400669. Date of Electronic Publication: 2024 Oct 22.

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB).

Autor: Izvekov S; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Larentzos JP; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Brennan JK; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States., Rice BM; U.S. Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2024 Mar 28; Vol. 128 (12), pp. 2955-2971. Date of Electronic Publication: 2024 Mar 15.

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids.

Autor: Khot A; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov.; Department of Chemical Engineering, Purdue University, West Lafayette, Indiana 47907, USA., Lindsey RK; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov.; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA., Lewicki JP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov., Maiti A; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov., Goldman N; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov.; Department of Chemical Engineering, University of California, Davis, California 95616, USA., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. kroonblawd1@llnl.gov.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Mar 29; Vol. 25 (13), pp. 9669-9684. Date of Electronic Publication: 2023 Mar 29.

Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy.

Autor: Hamilton BW; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Strachan A; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2022 Jul 28; Vol. 13 (29), pp. 6657-6663. Date of Electronic Publication: 2022 Jul 15.

Constitutive Model of Radiation Aging Effects in Filled Silicone Elastomers under Strain.

Autor: Maiti A; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Small W; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Kroonblawd MP; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Lewicki JP; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Goldman N; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Wilson TS; Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Saab AP; Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2021 Sep 09; Vol. 125 (35), pp. 10047-10057. Date of Electronic Publication: 2021 Aug 27.